[ { "action_type": "RotateAroundAtomAction", "problem_id": "77317184-58a9-4673-bc18-b4d26bbecf42", "mp_id": "mp-1013842", "action_prompt": "Rotate all surrounding atoms within 2.5475 angstrom of the center atom at index 2 by 94.3835 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3Mn2(GeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mn2(GeO4)3\n_chemical_formula_sum 'Na12 Mn8 Ge12 O48'\n_cell_volume 923.3587\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.2500 0.8749 1\n Na Na1 1 0.8752 0.7504 0.6250 1\n Na Na2 1 0.7500 0.6250 0.8751 1\n Na Na3 1 0.2498 0.8752 0.6248 1\n Na Na4 1 0.8750 0.6254 0.2501 1\n Na Na5 1 0.6251 0.8751 0.7501 1\n Na Na6 1 0.3750 0.7500 0.1251 1\n Na Na7 1 0.1248 0.2496 0.3750 1\n Na Na8 1 0.2500 0.3750 0.1249 1\n Na Na9 1 0.7502 0.1248 0.3752 1\n Na Na10 1 0.1250 0.3746 0.7499 1\n Na Na11 1 0.3749 0.1249 0.2499 1\n Mn Mn12 1 0.5000 0.5000 0.5000 1\n Mn Mn13 1 0.5000 0.5000 0.0000 1\n Mn Mn14 1 0.5000 0.0000 0.5000 1\n Mn Mn15 1 0.0000 0.5000 0.5000 1\n Mn Mn16 1 0.5000 0.0000 0.0000 1\n Mn Mn17 1 0.0000 0.0000 0.5000 1\n Mn Mn18 1 0.0000 0.5000 0.0000 1\n Mn Mn19 1 0.0000 1.0000 1.0000 1\n Ge Ge20 1 0.8749 0.1248 0.7498 1\n Ge Ge21 1 0.1251 0.8752 0.2502 1\n Ge Ge22 1 0.2501 0.6250 0.3750 1\n Ge Ge23 1 0.1250 0.7500 0.8750 1\n Ge Ge24 1 0.7502 0.8751 0.1252 1\n Ge Ge25 1 0.3748 0.2499 0.6250 1\n Ge Ge26 1 0.6252 0.7501 0.3750 1\n Ge Ge27 1 0.8750 0.2500 0.1250 1\n Ge Ge28 1 0.2498 0.1249 0.8748 1\n Ge Ge29 1 0.7499 0.3750 0.6250 1\n Ge Ge30 1 0.3749 0.6250 0.7500 1\n Ge Ge31 1 0.6251 0.3750 0.2500 1\n O O32 1 0.8054 0.4179 0.8187 1\n O O33 1 0.0811 0.8867 0.4003 1\n O O34 1 0.6813 0.0992 0.9867 1\n O O35 1 0.6947 0.5135 0.6126 1\n O O36 1 0.6945 0.6811 0.0815 1\n O O37 1 0.5133 0.6125 0.6946 1\n O O38 1 0.0993 0.6127 0.4180 1\n O O39 1 0.6120 0.6946 0.5132 1\n O O40 1 0.4008 0.8187 0.5135 1\n O O41 1 0.8870 0.9866 0.8055 1\n O O42 1 0.9865 0.8052 0.8872 1\n O O43 1 0.0820 0.6946 0.6813 1\n O O44 1 0.6128 0.4180 0.0992 1\n O O45 1 0.5132 0.4009 0.8187 1\n O O46 1 0.6813 0.0822 0.6945 1\n O O47 1 0.4185 0.0996 0.6130 1\n O O48 1 0.8188 0.5134 0.4007 1\n O O49 1 0.4011 0.0826 0.8880 1\n O O50 1 0.0998 0.9864 0.6809 1\n O O51 1 0.5992 0.1813 0.4865 1\n O O52 1 0.9869 0.6814 0.0989 1\n O O53 1 0.8191 0.8056 0.4189 1\n O O54 1 0.8874 0.4010 0.0822 1\n O O55 1 0.8055 0.8877 0.9868 1\n O O56 1 0.1946 0.5821 0.1813 1\n O O57 1 0.9189 0.1133 0.5997 1\n O O58 1 0.3187 0.9008 0.0133 1\n O O59 1 0.3053 0.4865 0.3874 1\n O O60 1 0.3055 0.3189 0.9185 1\n O O61 1 0.4867 0.3875 0.3054 1\n O O62 1 0.9007 0.3873 0.5820 1\n O O63 1 0.3880 0.3054 0.4868 1\n O O64 1 0.1945 0.1123 0.0132 1\n O O65 1 0.1126 0.5990 0.9178 1\n O O66 1 0.1809 0.1944 0.5811 1\n O O67 1 0.5822 0.1812 0.1948 1\n O O68 1 0.0132 0.3186 0.9011 1\n O O69 1 0.9002 0.0136 0.3191 1\n O O70 1 0.5989 0.9174 0.1120 1\n O O71 1 0.1812 0.4866 0.5993 1\n O O72 1 0.5815 0.9004 0.3870 1\n O O73 1 0.3187 0.9178 0.3055 1\n O O74 1 0.4868 0.5991 0.1813 1\n O O75 1 0.3872 0.5820 0.9008 1\n O O76 1 0.9180 0.3054 0.3187 1\n O O77 1 0.0135 0.1948 0.1128 1\n O O78 1 0.1130 0.0134 0.1945 1\n O O79 1 0.4178 0.8188 0.8052 1\n", "output": "data_image0\n_chemical_formula_structural Na12Mn8Ge12O48\n_chemical_formula_sum \"Na12 Mn8 Ge12 O48\"\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6250 0.2500 0.8749 1.0000\n Na Na2 1.0000 0.8752 0.7504 0.6250 1.0000\n Na Na3 1.0000 0.7500 0.6250 0.8751 1.0000\n Na Na4 1.0000 0.2498 0.8752 0.6248 1.0000\n Na Na5 1.0000 0.8750 0.6254 0.2501 1.0000\n Na Na6 1.0000 0.6251 0.8751 0.7501 1.0000\n Na Na7 1.0000 0.3750 0.7500 0.1251 1.0000\n Na Na8 1.0000 0.1248 0.2496 0.3750 1.0000\n Na Na9 1.0000 0.2500 0.3750 0.1249 1.0000\n Na Na10 1.0000 0.7502 0.1248 0.3752 1.0000\n Na Na11 1.0000 0.1250 0.3746 0.7499 1.0000\n Na Na12 1.0000 0.3749 0.1249 0.2499 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mn Mn5 1.0000 0.5000 1e-06 1e-06 1.0000\n Mn Mn6 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn8 1.0000 0.0000 1.0000 1.0000 1.0000\n Ge Ge1 1.0000 0.8749 0.1248 0.7498 1.0000\n Ge Ge2 1.0000 0.1251 0.8752 0.2502 1.0000\n Ge Ge3 1.0000 0.2501 0.6250 0.3750 1.0000\n Ge Ge4 1.0000 0.1250 0.7500 0.8750 1.0000\n Ge Ge5 1.0000 0.7502 0.8751 0.1252 1.0000\n Ge Ge6 1.0000 0.3748 0.2499 0.6250 1.0000\n Ge Ge7 1.0000 0.6252 0.7501 0.3750 1.0000\n Ge Ge8 1.0000 0.8750 0.2500 0.1250 1.0000\n Ge Ge9 1.0000 0.2498 0.1249 0.8748 1.0000\n Ge Ge10 1.0000 0.7499 0.3750 0.6250 1.0000\n Ge Ge11 1.0000 0.3749 0.6250 0.7500 1.0000\n Ge Ge12 1.0000 0.6251 0.3750 0.2500 1.0000\n O O1 1.0000 0.9340 0.7620 0.8187 1.0000\n O O2 1.0000 0.0811 0.8867 0.4003 1.0000\n O O3 1.0000 0.6813 0.0992 0.9867 1.0000\n O O4 1.0000 0.6188 0.5657 0.6126 1.0000\n O O5 1.0000 0.9687 0.3951 0.0815 1.0000\n O O6 1.0000 0.5372 0.3465 0.6946 1.0000\n O O7 1.0000 0.0993 0.6127 0.4180 1.0000\n O O8 1.0000 0.6120 0.6946 0.5132 1.0000\n O O9 1.0000 0.4008 0.8187 0.5135 1.0000\n O O10 1.0000 0.8870 0.9866 0.8055 1.0000\n O O11 1.0000 0.6356 0.8002 0.8872 1.0000\n O O12 1.0000 0.0820 0.6946 0.6813 1.0000\n O O13 1.0000 0.6128 0.4180 0.0992 1.0000\n O O14 1.0000 0.8714 0.4602 0.8187 1.0000\n O O15 1.0000 0.6813 0.0822 0.6945 1.0000\n O O16 1.0000 0.4185 0.0996 0.6130 1.0000\n O O17 1.0000 0.8188 0.5134 0.4007 1.0000\n O O18 1.0000 0.4011 0.0826 0.8880 1.0000\n O O19 1.0000 0.0998 0.9864 0.6809 1.0000\n O O20 1.0000 0.5992 0.1813 0.4865 1.0000\n O O21 1.0000 0.0646 0.7075 0.0989 1.0000\n O O22 1.0000 0.8191 0.8056 0.4189 1.0000\n O O23 1.0000 0.8874 0.4010 0.0822 1.0000\n O O24 1.0000 0.5871 0.5918 0.9868 1.0000\n O O25 1.0000 0.1946 0.5821 0.1813 1.0000\n O O26 1.0000 0.9189 0.1133 0.5997 1.0000\n O O27 1.0000 0.3187 0.9008 0.0133 1.0000\n O O28 1.0000 0.3053 0.4865 0.3874 1.0000\n O O29 1.0000 0.3055 0.3189 0.9185 1.0000\n O O30 1.0000 0.4867 0.3875 0.3054 1.0000\n O O31 1.0000 0.9007 0.3873 0.5820 1.0000\n O O32 1.0000 0.3880 0.3054 0.4868 1.0000\n O O33 1.0000 0.1945 0.1123 0.0132 1.0000\n O O34 1.0000 0.1126 0.5990 0.9178 1.0000\n O O35 1.0000 0.1809 0.1944 0.5811 1.0000\n O O36 1.0000 0.5822 0.1812 0.1948 1.0000\n O O37 1.0000 0.0132 0.3186 0.9011 1.0000\n O O38 1.0000 0.9002 0.0136 0.3191 1.0000\n O O39 1.0000 0.5989 0.9174 0.1120 1.0000\n O O40 1.0000 0.1812 0.4866 0.5993 1.0000\n O O41 1.0000 0.5815 0.9004 0.3870 1.0000\n O O42 1.0000 0.3187 0.9178 0.3055 1.0000\n O O43 1.0000 0.4868 0.5991 0.1813 1.0000\n O O44 1.0000 0.3872 0.5820 0.9008 1.0000\n O O45 1.0000 0.9180 0.3054 0.3187 1.0000\n O O46 1.0000 0.0135 0.1948 0.1128 1.0000\n O O47 1.0000 0.1130 0.0134 0.1945 1.0000\n O O48 1.0000 0.4178 0.8188 0.8052 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e2e814ba-4c30-4c08-8cb5-3da03edf82c1", "mp_id": "mp-1015026", "action_prompt": "Rotate all surrounding atoms within 3.9030 angstrom of the center atom at index 8 by 175.3503 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 183.4765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0444 0.9639 0.9974 1\n Cr Cr1 1 0.9639 0.0444 0.4974 1\n Cr Cr2 1 0.3728 0.5436 0.9155 1\n Cr Cr3 1 0.5436 0.3728 0.4155 1\n N N4 1 0.2785 0.1536 0.4661 1\n N N5 1 0.1536 0.2785 0.9661 1\n N N6 1 0.8982 0.8631 0.2812 1\n N N7 1 0.8631 0.8982 0.7812 1\n N N8 1 0.4805 0.5504 0.6258 1\n N N9 1 0.5504 0.4805 0.1258 1\n N N10 1 0.2621 0.7988 0.9636 1\n N N11 1 0.7988 0.2621 0.4636 1\n", "output": "data_image0\n_chemical_formula_structural Cr4N8\n_chemical_formula_sum \"Cr4 N8\"\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0444 0.9639 0.9974 1.0000\n Cr Cr2 1.0000 0.7775 0.0139 0.7076 1.0000\n Cr Cr3 1.0000 0.6252 0.6265 0.3429 1.0000\n Cr Cr4 1.0000 0.3151 0.3129 0.8292 1.0000\n N N1 1.0000 0.4932 0.1058 0.7960 1.0000\n N N2 1.0000 0.7392 0.3741 0.3052 1.0000\n N N3 1.0000 0.1486 0.7671 0.9441 1.0000\n N N4 1.0000 0.2692 0.9469 0.4445 1.0000\n N N5 1.0000 0.4805 0.5504 0.6258 1.0000\n N N6 1.0000 0.3114 0.3363 0.1220 1.0000\n N N7 1.0000 0.8463 0.8937 0.3076 1.0000\n N N8 1.0000 0.0250 0.2194 0.7585 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d5a2bb62-c383-45f6-844a-cb98720caaef", "mp_id": "mp-1016569", "action_prompt": "Rotate all surrounding atoms within 3.1100 angstrom of the center atom at index 1 by 227.9079 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg6NbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCd\n_chemical_formula_sum 'Mg12 Nb2 Cd2'\n_cell_volume 339.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2515 0.0819 1\n Mg Mg1 1 0.0000 0.7485 0.0819 1\n Mg Mg2 1 0.0000 0.0000 0.3345 1\n Mg Mg3 1 0.5000 0.7409 0.4136 1\n Mg Mg4 1 0.5000 0.2591 0.4136 1\n Mg Mg5 1 0.5000 0.0000 0.1669 1\n Mg Mg6 1 0.0000 0.7515 0.5819 1\n Mg Mg7 1 0.0000 0.2485 0.5819 1\n Mg Mg8 1 0.0000 0.5000 0.8345 1\n Mg Mg9 1 0.5000 0.2409 0.9136 1\n Mg Mg10 1 0.5000 0.7591 0.9136 1\n Mg Mg11 1 0.5000 0.5000 0.6669 1\n Nb Nb12 1 0.0000 0.5000 0.3337 1\n Nb Nb13 1 0.0000 0.0000 0.8337 1\n Cd Cd14 1 0.5000 0.5000 0.1739 1\n Cd Cd15 1 0.5000 0.0000 0.6739 1\n", "output": "data_image0\n_chemical_formula_structural Mg12Nb2Cd2\n_chemical_formula_sum \"Mg12 Nb2 Cd2\"\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2515 0.0819 1.0000\n Mg Mg2 1.0000 0.0000 0.7485 0.0819 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3345 1.0000\n Mg Mg4 1.0000 0.5000 0.7409 0.4136 1.0000\n Mg Mg5 1.0000 0.5000 0.2591 0.4136 1.0000\n Mg Mg6 1.0000 0.9575 0.9589 0.1669 1.0000\n Mg Mg7 1.0000 0.0000 0.7515 0.5819 1.0000\n Mg Mg8 1.0000 0.0000 0.2485 0.5819 1.0000\n Mg Mg9 1.0000 0.0000 0.5000 0.8345 1.0000\n Mg Mg10 1.0000 0.5000 0.2409 0.9136 1.0000\n Mg Mg11 1.0000 0.6749 0.4500 0.9136 1.0000\n Mg Mg12 1.0000 0.5000 0.5000 0.6669 1.0000\n Nb Nb1 1.0000 0.0000 0.5000 0.3337 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.8337 1.0000\n Cd Cd1 1.0000 0.4300 0.6237 0.1739 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6739 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "00f89013-f998-4f8a-90ce-df7b32681f8f", "mp_id": "mp-1016660", "action_prompt": "Rotate all surrounding atoms within 2.9531 angstrom of the center atom at index 14 by 234.4947 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HfMg6Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMg6Mo\n_chemical_formula_sum 'Hf2 Mg12 Mo2'\n_cell_volume 333.6952\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5000 0.5000 0.1976 1\n Hf Hf1 1 0.5000 0.0000 0.6976 1\n Mg Mg2 1 0.0000 0.7460 0.0746 1\n Mg Mg3 1 0.0000 0.2540 0.0746 1\n Mg Mg4 1 0.0000 0.0000 0.3270 1\n Mg Mg5 1 0.5000 0.2571 0.4277 1\n Mg Mg6 1 0.5000 0.7429 0.4277 1\n Mg Mg7 1 0.5000 0.0000 0.1692 1\n Mg Mg8 1 0.0000 0.2460 0.5746 1\n Mg Mg9 1 0.0000 0.7540 0.5746 1\n Mg Mg10 1 0.0000 0.5000 0.8270 1\n Mg Mg11 1 0.5000 0.7571 0.9277 1\n Mg Mg12 1 0.5000 0.2429 0.9277 1\n Mg Mg13 1 0.5000 0.5000 0.6692 1\n Mo Mo14 1 0.0000 0.5000 0.3017 1\n Mo Mo15 1 0.0000 0.0000 0.8017 1\n", "output": "data_image0\n_chemical_formula_structural Hf2Mg12Mo2\n_chemical_formula_sum \"Hf2 Mg12 Mo2\"\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.5000 0.6548 0.3623 1.0000\n Hf Hf2 1.0000 0.5000 0.0000 0.6976 1.0000\n Mg Mg1 1.0000 0.0000 0.6946 0.5434 1.0000\n Mg Mg2 1.0000 0.0000 0.9804 0.3239 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3270 1.0000\n Mg Mg4 1.0000 0.5000 0.2571 0.4277 1.0000\n Mg Mg5 1.0000 0.5000 0.7429 0.4277 1.0000\n Mg Mg6 1.0000 0.5000 0.0000 0.1692 1.0000\n Mg Mg7 1.0000 0.0000 0.2460 0.5746 1.0000\n Mg Mg8 1.0000 0.0000 0.7540 0.5746 1.0000\n Mg Mg9 1.0000 0.0000 0.5000 0.8270 1.0000\n Mg Mg10 1.0000 0.5000 0.7571 0.9277 1.0000\n Mg Mg11 1.0000 0.5000 0.2429 0.9277 1.0000\n Mg Mg12 1.0000 0.5000 0.5000 0.6692 1.0000\n Mo Mo1 1.0000 0.0000 0.5000 0.3017 1.0000\n Mo Mo2 1.0000 0.0000 0.0000 0.8017 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "99fffb8e-bbd6-4b03-87ac-bc829085dad6", "mp_id": "mp-1020181", "action_prompt": "Rotate all surrounding atoms within 2.6255 angstrom of the center atom at index 22 by 96.5988 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2ZnB6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZnB6O11\n_chemical_formula_sum 'Na4 Zn2 B12 O22'\n_cell_volume 439.0402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2653 0.4427 0.5344 1\n Na Na1 1 0.4427 0.2653 0.0344 1\n Na Na2 1 0.7347 0.5573 0.4656 1\n Na Na3 1 0.5573 0.7347 0.9656 1\n Zn Zn4 1 0.1318 0.8682 0.7500 1\n Zn Zn5 1 0.8682 0.1318 0.2500 1\n B B6 1 0.7875 0.7402 0.6541 1\n B B7 1 0.7402 0.7875 0.1541 1\n B B8 1 0.8928 0.2940 0.9878 1\n B B9 1 0.2940 0.8928 0.4878 1\n B B10 1 0.9080 0.3247 0.7657 1\n B B11 1 0.3247 0.9080 0.2657 1\n B B12 1 0.6753 0.0920 0.7343 1\n B B13 1 0.0920 0.6753 0.2343 1\n B B14 1 0.1072 0.7060 0.0122 1\n B B15 1 0.7060 0.1072 0.5122 1\n B B16 1 0.2598 0.2125 0.8459 1\n B B17 1 0.2125 0.2598 0.3459 1\n O O18 1 0.7461 0.8383 0.7502 1\n O O19 1 0.8383 0.7461 0.2502 1\n O O20 1 0.7905 0.3728 0.8887 1\n O O21 1 0.3728 0.7905 0.3887 1\n O O22 1 0.8521 0.5162 0.6625 1\n O O23 1 0.5162 0.8521 0.1625 1\n O O24 1 0.1265 0.2299 0.9656 1\n O O25 1 0.2299 0.1265 0.4656 1\n O O26 1 0.7701 0.8735 0.5344 1\n O O27 1 0.8735 0.7701 0.0344 1\n O O28 1 0.8686 0.1314 0.7500 1\n O O29 1 0.1314 0.8686 0.2500 1\n O O30 1 0.2862 0.7615 0.6032 1\n O O31 1 0.7615 0.2862 0.1032 1\n O O32 1 0.1617 0.2539 0.7498 1\n O O33 1 0.2539 0.1617 0.2498 1\n O O34 1 0.4838 0.1479 0.8375 1\n O O35 1 0.1479 0.4838 0.3375 1\n O O36 1 0.2385 0.7138 0.8968 1\n O O37 1 0.7138 0.2385 0.3968 1\n O O38 1 0.6272 0.2095 0.6113 1\n O O39 1 0.2095 0.6272 0.1113 1\n", "output": "data_image0\n_chemical_formula_structural Na4Zn2B12O22\n_chemical_formula_sum \"Na4 Zn2 B12 O22\"\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1067 0.7753 0.6061 1.0000\n Na Na2 1.0000 0.4427 0.2653 0.0344 1.0000\n Na Na3 1.0000 0.5173 0.8617 0.6635 1.0000\n Na Na4 1.0000 0.5573 0.7347 0.9656 1.0000\n Zn Zn1 1.0000 0.1318 0.8682 0.7500 1.0000\n Zn Zn2 1.0000 0.8682 0.1318 0.2500 1.0000\n B B1 1.0000 0.8164 0.4545 0.7890 1.0000\n B B2 1.0000 0.7402 0.7875 0.1541 1.0000\n B B3 1.0000 0.8928 0.2940 0.9878 1.0000\n B B4 1.0000 0.2940 0.8928 0.4878 1.0000\n B B5 1.0000 0.9929 0.3935 0.5653 1.0000\n B B6 1.0000 0.3247 0.9080 0.2657 1.0000\n B B7 1.0000 0.6753 0.0920 0.7343 1.0000\n B B8 1.0000 0.0920 0.6753 0.2343 1.0000\n B B9 1.0000 0.1072 0.7060 0.0122 1.0000\n B B10 1.0000 0.7060 0.1072 0.5122 1.0000\n B B11 1.0000 0.2598 0.2125 0.8459 1.0000\n B B12 1.0000 0.2125 0.2598 0.3459 1.0000\n O O1 1.0000 0.9013 0.2453 0.8558 1.0000\n O O2 1.0000 0.8383 0.7461 0.2502 1.0000\n O O3 1.0000 0.0237 0.1524 0.6067 1.0000\n O O4 1.0000 0.3728 0.7905 0.3887 1.0000\n O O5 1.0000 0.8521 0.5162 0.6625 1.0000\n O O6 1.0000 0.5162 0.8521 0.1625 1.0000\n O O7 1.0000 0.1265 0.2299 0.9656 1.0000\n O O8 1.0000 0.2299 0.1265 0.4656 1.0000\n O O9 1.0000 0.6853 0.6273 0.8512 1.0000\n O O10 1.0000 0.8735 0.7701 0.0344 1.0000\n O O11 1.0000 0.9024 0.4887 0.4535 1.0000\n O O12 1.0000 0.1314 0.8686 0.2500 1.0000\n O O13 1.0000 0.2862 0.7615 0.6032 1.0000\n O O14 1.0000 0.7615 0.2862 0.1032 1.0000\n O O15 1.0000 0.2163 0.4469 0.5232 1.0000\n O O16 1.0000 0.2539 0.1617 0.2498 1.0000\n O O17 1.0000 0.4838 0.1479 0.8375 1.0000\n O O18 1.0000 0.1479 0.4838 0.3375 1.0000\n O O19 1.0000 0.2385 0.7138 0.8968 1.0000\n O O20 1.0000 0.7138 0.2385 0.3968 1.0000\n O O21 1.0000 0.6272 0.2095 0.6113 1.0000\n O O22 1.0000 0.2095 0.6272 0.1113 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4cef0315-d021-42bc-8bf8-7886ecd52d53", "mp_id": "mp-1020716", "action_prompt": "Rotate all surrounding atoms within 3.1517 angstrom of the center atom at index 16 by 88.7644 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb3B(SO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3B(SO4)3\n_chemical_formula_sum 'Rb12 B4 S12 O48'\n_cell_volume 1216.1053\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2926 0.3034 0.2423 1\n Rb Rb1 1 0.2074 0.4497 0.0108 1\n Rb Rb2 1 0.9389 0.1966 0.4892 1\n Rb Rb3 1 0.5611 0.0503 0.2577 1\n Rb Rb4 1 0.7074 0.6966 0.7577 1\n Rb Rb5 1 0.7926 0.5503 0.9892 1\n Rb Rb6 1 0.0611 0.8034 0.5108 1\n Rb Rb7 1 0.4389 0.9497 0.7423 1\n Rb Rb8 1 0.5549 0.7500 0.3049 1\n Rb Rb9 1 0.9451 0.2500 0.1951 1\n Rb Rb10 1 0.4451 0.2500 0.6951 1\n Rb Rb11 1 0.0549 0.7500 0.8049 1\n B B12 1 0.6688 0.4188 0.2500 1\n B B13 1 0.8312 0.0812 0.7500 1\n B B14 1 0.3312 0.5812 0.7500 1\n B B15 1 0.1688 0.9188 0.2500 1\n S S16 1 0.4679 0.4784 0.2607 1\n S S17 1 0.0321 0.2928 0.0105 1\n S S18 1 0.7823 0.0216 0.4895 1\n S S19 1 0.7177 0.2072 0.2393 1\n S S20 1 0.5321 0.5216 0.7393 1\n S S21 1 0.9679 0.7072 0.9895 1\n S S22 1 0.2177 0.9784 0.5105 1\n S S23 1 0.2823 0.7928 0.7607 1\n S S24 1 0.8109 0.7500 0.5609 1\n S S25 1 0.6891 0.2500 0.9391 1\n S S26 1 0.1891 0.2500 0.4391 1\n S S27 1 0.3109 0.7500 0.0609 1\n O O28 1 0.7204 0.4018 0.3489 1\n O O29 1 0.7796 0.1285 0.6814 1\n O O30 1 0.9470 0.0982 0.8186 1\n O O31 1 0.5530 0.3715 0.1511 1\n O O32 1 0.2796 0.5982 0.6511 1\n O O33 1 0.2204 0.8715 0.3186 1\n O O34 1 0.0530 0.9018 0.1814 1\n O O35 1 0.4470 0.6285 0.8489 1\n O O36 1 0.3800 0.3221 0.1057 1\n O O37 1 0.1200 0.2257 0.9421 1\n O O38 1 0.7836 0.1779 0.5579 1\n O O39 1 0.7164 0.2743 0.3943 1\n O O40 1 0.6200 0.6779 0.8943 1\n O O41 1 0.8800 0.7743 0.0579 1\n O O42 1 0.2164 0.8221 0.4421 1\n O O43 1 0.2836 0.7257 0.6057 1\n O O44 1 0.1643 0.1341 0.2435 1\n O O45 1 0.3357 0.5791 0.9698 1\n O O46 1 0.1094 0.3659 0.5302 1\n O O47 1 0.3906 0.9209 0.2565 1\n O O48 1 0.8357 0.8659 0.7565 1\n O O49 1 0.6643 0.4209 0.0302 1\n O O50 1 0.8906 0.6341 0.4698 1\n O O51 1 0.6094 0.0791 0.7435 1\n O O52 1 0.6992 0.6261 0.4123 1\n O O53 1 0.8008 0.2132 0.9269 1\n O O54 1 0.7862 0.8739 0.5731 1\n O O55 1 0.7138 0.2868 0.0877 1\n O O56 1 0.3008 0.3739 0.5877 1\n O O57 1 0.1992 0.7868 0.0731 1\n O O58 1 0.2138 0.1261 0.4269 1\n O O59 1 0.2862 0.7132 0.9123 1\n O O60 1 0.4377 0.6178 0.3004 1\n O O61 1 0.0623 0.3627 0.1802 1\n O O62 1 0.6826 0.8822 0.3198 1\n O O63 1 0.8174 0.1373 0.1996 1\n O O64 1 0.5623 0.3822 0.6996 1\n O O65 1 0.9377 0.6373 0.8198 1\n O O66 1 0.3174 0.1178 0.6802 1\n O O67 1 0.1826 0.8627 0.8004 1\n O O68 1 0.5211 0.5692 0.4470 1\n O O69 1 0.9789 0.4259 0.0481 1\n O O70 1 0.8778 0.9308 0.4519 1\n O O71 1 0.6222 0.0741 0.0530 1\n O O72 1 0.4789 0.4308 0.5530 1\n O O73 1 0.0211 0.5741 0.9519 1\n O O74 1 0.1222 0.0692 0.5481 1\n O O75 1 0.3778 0.9259 0.9470 1\n", "output": "data_image0\n_chemical_formula_structural Rb12B4S12O48\n_chemical_formula_sum \"Rb12 B4 S12 O48\"\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2926 0.3034 0.2423 1.0000\n Rb Rb2 1.0000 0.2074 0.4497 0.0108 1.0000\n Rb Rb3 1.0000 0.9389 0.1966 0.4892 1.0000\n Rb Rb4 1.0000 0.5611 0.0503 0.2577 1.0000\n Rb Rb5 1.0000 0.7074 0.6966 0.7577 1.0000\n Rb Rb6 1.0000 0.7926 0.5503 0.9892 1.0000\n Rb Rb7 1.0000 0.0611 0.8034 0.5108 1.0000\n Rb Rb8 1.0000 0.4389 0.9497 0.7423 1.0000\n Rb Rb9 1.0000 0.5549 0.7500 0.3049 1.0000\n Rb Rb10 1.0000 0.9451 0.2500 0.1951 1.0000\n Rb Rb11 1.0000 0.4451 0.2500 0.6951 1.0000\n Rb Rb12 1.0000 0.0549 0.7500 0.8049 1.0000\n B B1 1.0000 0.5713 0.7524 0.6640 1.0000\n B B2 1.0000 0.8312 0.0812 0.7500 1.0000\n B B3 1.0000 0.3312 0.5812 0.7500 1.0000\n B B4 1.0000 0.1688 0.9188 0.2500 1.0000\n S S1 1.0000 0.4679 0.4784 0.2607 1.0000\n S S2 1.0000 0.0321 0.2928 0.0105 1.0000\n S S3 1.0000 0.7823 0.0216 0.4895 1.0000\n S S4 1.0000 0.7177 0.2072 0.2393 1.0000\n S S5 1.0000 0.5321 0.5216 0.7393 1.0000\n S S6 1.0000 0.9679 0.7072 0.9895 1.0000\n S S7 1.0000 0.2177 0.9784 0.5105 1.0000\n S S8 1.0000 0.2823 0.7928 0.7607 1.0000\n S S9 1.0000 0.8109 0.7500 0.5609 1.0000\n S S10 1.0000 0.6891 0.2500 0.9391 1.0000\n S S11 1.0000 0.1891 0.2500 0.4391 1.0000\n S S12 1.0000 0.3109 0.7500 0.0609 1.0000\n O O1 1.0000 0.7204 0.4018 0.3489 1.0000\n O O2 1.0000 0.7796 0.1285 0.6814 1.0000\n O O3 1.0000 0.9470 0.0982 0.8186 1.0000\n O O4 1.0000 0.5683 0.6328 0.4754 1.0000\n O O5 1.0000 0.2796 0.5982 0.6511 1.0000\n O O6 1.0000 0.2204 0.8715 0.3186 1.0000\n O O7 1.0000 0.0530 0.9018 0.1814 1.0000\n O O8 1.0000 0.4470 0.6285 0.8489 1.0000\n O O9 1.0000 0.5190 0.3264 0.1111 1.0000\n O O10 1.0000 0.1200 0.2257 0.9421 1.0000\n O O11 1.0000 0.7836 0.1779 0.5579 1.0000\n O O12 1.0000 0.7164 0.2743 0.3943 1.0000\n O O13 1.0000 0.6200 0.6779 0.8943 1.0000\n O O14 1.0000 0.8800 0.7743 0.0579 1.0000\n O O15 1.0000 0.2164 0.8221 0.4421 1.0000\n O O16 1.0000 0.2836 0.7257 0.6057 1.0000\n O O17 1.0000 0.1643 0.1341 0.2435 1.0000\n O O18 1.0000 0.3357 0.5791 0.9698 1.0000\n O O19 1.0000 0.1094 0.3659 0.5302 1.0000\n O O20 1.0000 0.3906 0.9209 0.2565 1.0000\n O O21 1.0000 0.8357 0.8659 0.7565 1.0000\n O O22 1.0000 0.6643 0.4209 0.0302 1.0000\n O O23 1.0000 0.8906 0.6341 0.4698 1.0000\n O O24 1.0000 0.6094 0.0791 0.7435 1.0000\n O O25 1.0000 0.4828 0.8718 0.7172 1.0000\n O O26 1.0000 0.8008 0.2132 0.9269 1.0000\n O O27 1.0000 0.7862 0.8739 0.5731 1.0000\n O O28 1.0000 0.7138 0.2868 0.0877 1.0000\n O O29 1.0000 0.3008 0.3739 0.5877 1.0000\n O O30 1.0000 0.1992 0.7868 0.0731 1.0000\n O O31 1.0000 0.2138 0.1261 0.4269 1.0000\n O O32 1.0000 0.2862 0.7132 0.9123 1.0000\n O O33 1.0000 0.4140 0.5795 0.2528 1.0000\n O O34 1.0000 0.0623 0.3627 0.1802 1.0000\n O O35 1.0000 0.6826 0.8822 0.3198 1.0000\n O O36 1.0000 0.8174 0.1373 0.1996 1.0000\n O O37 1.0000 0.5623 0.3822 0.6996 1.0000\n O O38 1.0000 0.9377 0.6373 0.8198 1.0000\n O O39 1.0000 0.3174 0.1178 0.6802 1.0000\n O O40 1.0000 0.1826 0.8627 0.8004 1.0000\n O O41 1.0000 0.4004 0.4194 0.2610 1.0000\n O O42 1.0000 0.9789 0.4259 0.0481 1.0000\n O O43 1.0000 0.8778 0.9308 0.4519 1.0000\n O O44 1.0000 0.6222 0.0741 0.0530 1.0000\n O O45 1.0000 0.4789 0.4308 0.5530 1.0000\n O O46 1.0000 0.0211 0.5741 0.9519 1.0000\n O O47 1.0000 0.1222 0.0692 0.5481 1.0000\n O O48 1.0000 0.3778 0.9259 0.9470 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e7de81f6-f419-48d7-b66a-8ef87c7cc0f1", "mp_id": "mp-1021278", "action_prompt": "Rotate all surrounding atoms within 3.4220 angstrom of the center atom at index 7 by 104.3774 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMg6Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Ga\n_chemical_formula_sum 'Li2 Mg12 Ga2'\n_cell_volume 341.0192\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.1674 1\n Li Li1 1 0.5000 0.5000 0.6674 1\n Mg Mg2 1 0.5000 0.2492 0.4165 1\n Mg Mg3 1 0.5000 0.7508 0.4165 1\n Mg Mg4 1 0.0000 0.7494 0.0851 1\n Mg Mg5 1 0.0000 0.2506 0.0851 1\n Mg Mg6 1 0.0000 0.0000 0.3321 1\n Mg Mg7 1 0.0000 0.5000 0.3314 1\n Mg Mg8 1 0.5000 0.7492 0.9165 1\n Mg Mg9 1 0.5000 0.2508 0.9165 1\n Mg Mg10 1 0.0000 0.2494 0.5851 1\n Mg Mg11 1 0.0000 0.7506 0.5851 1\n Mg Mg12 1 0.0000 0.5000 0.8321 1\n Mg Mg13 1 0.0000 0.0000 0.8314 1\n Ga Ga14 1 0.5000 0.5000 0.1659 1\n Ga Ga15 1 0.5000 0.0000 0.6659 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12Ga2\n_chemical_formula_sum \"Li2 Mg12 Ga2\"\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.1674 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.6674 1.0000\n Mg Mg1 1.0000 0.0564 0.2492 0.0893 1.0000\n Mg Mg2 1.0000 0.0564 0.7508 0.0893 1.0000\n Mg Mg3 1.0000 0.4771 0.7494 0.3926 1.0000\n Mg Mg4 1.0000 0.4771 0.2506 0.3926 1.0000\n Mg Mg5 1.0000 0.0015 0.0000 0.3312 1.0000\n Mg Mg6 1.0000 0.0000 0.5000 0.3314 1.0000\n Mg Mg7 1.0000 0.5000 0.7492 0.9165 1.0000\n Mg Mg8 1.0000 0.5000 0.2508 0.9165 1.0000\n Mg Mg9 1.0000 0.5387 0.2494 0.2684 1.0000\n Mg Mg10 1.0000 0.5387 0.7506 0.2684 1.0000\n Mg Mg11 1.0000 0.0000 0.5000 0.8321 1.0000\n Mg Mg12 1.0000 0.0000 0.0000 0.8314 1.0000\n Ga Ga1 1.0000 0.5245 0.5000 0.1515 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.6659 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7d88cfaf-e2b6-496e-9685-eba39a18d43d", "mp_id": "mp-1021658", "action_prompt": "Rotate all surrounding atoms within 3.5086 angstrom of the center atom at index 3 by 178.0111 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg6VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6VSb\n_chemical_formula_sum 'Mg12 V2 Sb2'\n_cell_volume 345.3533\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2451 0.0814 1\n Mg Mg1 1 0.0000 0.7549 0.0814 1\n Mg Mg2 1 0.0000 0.5000 0.8348 1\n Mg Mg3 1 0.5000 0.2459 0.9143 1\n Mg Mg4 1 0.5000 0.7541 0.9143 1\n Mg Mg5 1 0.5000 0.5000 0.6679 1\n Mg Mg6 1 0.0000 0.7451 0.5814 1\n Mg Mg7 1 0.0000 0.2549 0.5814 1\n Mg Mg8 1 0.0000 0.0000 0.3348 1\n Mg Mg9 1 0.5000 0.7459 0.4143 1\n Mg Mg10 1 0.5000 0.2541 0.4143 1\n Mg Mg11 1 0.5000 0.0000 0.1679 1\n V V12 1 0.0000 0.5000 0.3316 1\n V V13 1 0.0000 0.0000 0.8316 1\n Sb Sb14 1 0.5000 0.5000 0.1742 1\n Sb Sb15 1 0.5000 0.0000 0.6742 1\n", "output": "data_image0\n_chemical_formula_structural Mg12V2Sb2\n_chemical_formula_sum \"Mg12 V2 Sb2\"\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9997 0.2602 0.0814 1.0000\n Mg Mg2 1.0000 0.0000 0.7549 0.0814 1.0000\n Mg Mg3 1.0000 0.0110 0.0055 0.8348 1.0000\n Mg Mg4 1.0000 0.5000 0.2459 0.9143 1.0000\n Mg Mg5 1.0000 0.5225 0.7380 0.9143 1.0000\n Mg Mg6 1.0000 0.5113 0.9919 0.6679 1.0000\n Mg Mg7 1.0000 0.0000 0.7451 0.5814 1.0000\n Mg Mg8 1.0000 0.0000 0.2549 0.5814 1.0000\n Mg Mg9 1.0000 0.0000 0.0000 0.3348 1.0000\n Mg Mg10 1.0000 0.5000 0.7459 0.4143 1.0000\n Mg Mg11 1.0000 0.5000 0.2541 0.4143 1.0000\n Mg Mg12 1.0000 0.4891 0.4916 0.1679 1.0000\n V V1 1.0000 0.0000 0.5000 0.3316 1.0000\n V V2 1.0000 0.9888 0.5052 0.8316 1.0000\n Sb Sb1 1.0000 0.5113 0.9919 0.1742 1.0000\n Sb Sb2 1.0000 0.4891 0.4916 0.6742 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9d5e4ad2-070b-4784-b9bb-99943dd14f24", "mp_id": "mp-1021682", "action_prompt": "Rotate all surrounding atoms within 3.6731 angstrom of the center atom at index 6 by 141.9695 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMg6V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6V\n_chemical_formula_sum 'Li2 Mg12 V2'\n_cell_volume 342.9358\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.5000 0.8341 1\n Li Li1 1 0.0000 0.0000 0.3342 1\n Mg Mg2 1 0.0000 0.2514 0.0831 1\n Mg Mg3 1 0.0000 0.7486 0.0831 1\n Mg Mg4 1 0.5000 0.2436 0.9126 1\n Mg Mg5 1 0.5000 0.7564 0.9126 1\n Mg Mg6 1 0.5000 0.5000 0.1726 1\n Mg Mg7 1 0.5000 0.5000 0.6683 1\n Mg Mg8 1 0.0000 0.7514 0.5831 1\n Mg Mg9 1 0.0000 0.2486 0.5831 1\n Mg Mg10 1 0.5000 0.7436 0.4126 1\n Mg Mg11 1 0.5000 0.2564 0.4126 1\n Mg Mg12 1 0.5000 0.0000 0.6726 1\n Mg Mg13 1 0.5000 0.0000 0.1683 1\n V V14 1 0.0000 0.5000 0.3336 1\n V V15 1 0.0000 0.0000 0.8336 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12V2\n_chemical_formula_sum \"Li2 Mg12 V2\"\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.5000 0.8341 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.3342 1.0000\n Mg Mg1 1.0000 0.0871 0.4516 0.0831 1.0000\n Mg Mg2 1.0000 0.7006 0.0600 0.0831 1.0000\n Mg Mg3 1.0000 0.6993 0.7020 0.9126 1.0000\n Mg Mg4 1.0000 0.3007 0.2980 0.9126 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.1726 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6683 1.0000\n Mg Mg7 1.0000 0.0000 0.7514 0.5831 1.0000\n Mg Mg8 1.0000 0.0000 0.2486 0.5831 1.0000\n Mg Mg9 1.0000 0.3107 0.3081 0.4126 1.0000\n Mg Mg10 1.0000 0.6893 0.6919 0.4126 1.0000\n Mg Mg11 1.0000 0.5000 0.0000 0.6726 1.0000\n Mg Mg12 1.0000 0.8886 0.8938 0.1683 1.0000\n V V1 1.0000 0.8938 0.2558 0.3336 1.0000\n V V2 1.0000 0.0000 0.0000 0.8336 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b9f9f6e2-ffea-4bbf-bd24-eaa75cb77b85", "mp_id": "mp-1022203", "action_prompt": "Rotate all surrounding atoms within 3.9162 angstrom of the center atom at index 13 by 49.7038 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg6CdFe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdFe\n_chemical_formula_sum 'Mg12 Cd2 Fe2'\n_cell_volume 312.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2510 0.0848 1\n Mg Mg1 1 0.0000 0.7490 0.0848 1\n Mg Mg2 1 0.0000 0.5000 0.8357 1\n Mg Mg3 1 0.5000 0.2336 0.9072 1\n Mg Mg4 1 0.5000 0.7664 0.9072 1\n Mg Mg5 1 0.5000 0.5000 0.6637 1\n Mg Mg6 1 0.0000 0.7510 0.5848 1\n Mg Mg7 1 0.0000 0.2490 0.5848 1\n Mg Mg8 1 0.0000 0.0000 0.3357 1\n Mg Mg9 1 0.5000 0.7336 0.4072 1\n Mg Mg10 1 0.5000 0.2664 0.4072 1\n Mg Mg11 1 0.5000 0.0000 0.1637 1\n Cd Cd12 1 0.5000 0.5000 0.1691 1\n Cd Cd13 1 0.5000 0.0000 0.6691 1\n Fe Fe14 1 0.0000 0.5000 0.3475 1\n Fe Fe15 1 0.0000 0.0000 0.8475 1\n", "output": "data_image0\n_chemical_formula_structural Mg12Cd2Fe2\n_chemical_formula_sum \"Mg12 Cd2 Fe2\"\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2510 0.0848 1.0000\n Mg Mg2 1.0000 0.0000 0.7490 0.0848 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.8357 1.0000\n Mg Mg4 1.0000 0.5000 0.4597 0.7183 1.0000\n Mg Mg5 1.0000 0.5000 0.8043 0.4792 1.0000\n Mg Mg6 1.0000 0.5000 0.3163 0.4413 1.0000\n Mg Mg7 1.0000 0.0000 0.3764 0.2776 1.0000\n Mg Mg8 1.0000 0.0000 0.0517 0.5029 1.0000\n Mg Mg9 1.0000 0.0000 0.0000 0.3357 1.0000\n Mg Mg10 1.0000 0.5000 0.1349 0.1705 1.0000\n Mg Mg11 1.0000 0.5000 0.8327 0.3802 1.0000\n Mg Mg12 1.0000 0.5000 0.0000 0.1637 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.1691 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6691 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.3475 1.0000\n Fe Fe2 1.0000 0.0000 0.2313 0.7845 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bbff3823-2bed-48bf-a55f-0ccca3479d4c", "mp_id": "mp-1026634", "action_prompt": "Rotate all surrounding atoms within 3.4208 angstrom of the center atom at index 2 by 179.5929 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsMg14Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMg14Mo\n_chemical_formula_sum 'Cs1 Mg14 Mo1'\n_cell_volume 385.9690\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1359 0.3179 0.1250 1\n Mg Mg1 1 0.1740 0.3370 0.6250 1\n Mg Mg2 1 0.1678 0.8339 0.6250 1\n Mg Mg3 1 0.6512 0.3261 0.1250 1\n Mg Mg4 1 0.6669 0.3421 0.6250 1\n Mg Mg5 1 0.6512 0.8251 0.1250 1\n Mg Mg6 1 0.6669 0.8248 0.6250 1\n Mg Mg7 1 0.3362 0.1518 0.3815 1\n Mg Mg8 1 0.3362 0.1518 0.8685 1\n Mg Mg9 1 0.3362 0.6844 0.3815 1\n Mg Mg10 1 0.3362 0.6844 0.8685 1\n Mg Mg11 1 0.8194 0.1597 0.4010 1\n Mg Mg12 1 0.8194 0.1597 0.8490 1\n Mg Mg13 1 0.8484 0.6742 0.3593 1\n Mg Mg14 1 0.8484 0.6742 0.8907 1\n Mo Mo15 1 0.2058 0.8529 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural CsMg14Mo\n_chemical_formula_sum \"Cs1 Mg14 Mo1\"\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1359 0.3179 0.1250 1.0000\n Mg Mg1 1.0000 0.6534 0.3370 0.6261 1.0000\n Mg Mg2 1.0000 0.1678 0.8339 0.6250 1.0000\n Mg Mg3 1.0000 0.6512 0.3261 0.1250 1.0000\n Mg Mg4 1.0000 0.1658 0.3421 0.6283 1.0000\n Mg Mg5 1.0000 0.6512 0.8251 0.1250 1.0000\n Mg Mg6 1.0000 0.6594 0.8248 0.6272 1.0000\n Mg Mg7 1.0000 0.3047 0.1518 0.8708 1.0000\n Mg Mg8 1.0000 0.2991 0.1518 0.3838 1.0000\n Mg Mg9 1.0000 0.8493 0.6844 0.8696 1.0000\n Mg Mg10 1.0000 0.8437 0.6844 0.3826 1.0000\n Mg Mg11 1.0000 0.8194 0.1597 0.4010 1.0000\n Mg Mg12 1.0000 0.8194 0.1597 0.8490 1.0000\n Mg Mg13 1.0000 0.3269 0.6742 0.8940 1.0000\n Mg Mg14 1.0000 0.3208 0.6742 0.3627 1.0000\n Mo Mo1 1.0000 0.2058 0.8529 0.1250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5be19c47-bdd3-4113-84b7-760e2a95e4e5", "mp_id": "mp-1026773", "action_prompt": "Rotate all surrounding atoms within 3.6806 angstrom of the center atom at index 3 by 294.6024 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 356.4894\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1814 0.8407 0.1250 1\n Mg Mg2 1 0.1601 0.8301 0.6250 1\n Mg Mg3 1 0.6593 0.3186 0.1250 1\n Mg Mg4 1 0.6699 0.3399 0.6250 1\n Mg Mg5 1 0.6593 0.8407 0.1250 1\n Mg Mg6 1 0.6699 0.8301 0.6250 1\n Mg Mg7 1 0.3327 0.1673 0.3850 1\n Mg Mg8 1 0.3327 0.1673 0.8650 1\n Mg Mg9 1 0.3327 0.6654 0.3850 1\n Mg Mg10 1 0.3327 0.6654 0.8650 1\n Mg Mg11 1 0.8346 0.1673 0.3850 1\n Mg Mg12 1 0.8346 0.1673 0.8650 1\n Mg Mg13 1 0.8333 0.6667 0.3619 1\n Mg Mg14 1 0.8333 0.6667 0.8881 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", "output": "data_image0\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum \"Ce1 Mg14 Ga1\"\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1624 0.3247 0.1323 1.0000\n Mg Mg1 1.0000 0.0290 0.5360 0.3834 1.0000\n Mg Mg2 1.0000 0.1601 0.8301 0.6250 1.0000\n Mg Mg3 1.0000 0.6593 0.3186 0.1250 1.0000\n Mg Mg4 1.0000 0.6699 0.3399 0.6250 1.0000\n Mg Mg5 1.0000 0.5069 0.5360 0.3834 1.0000\n Mg Mg6 1.0000 0.6699 0.8301 0.6250 1.0000\n Mg Mg7 1.0000 0.1597 0.8214 0.1584 1.0000\n Mg Mg8 1.0000 0.7589 0.0196 0.3582 1.0000\n Mg Mg9 1.0000 0.3327 0.6654 0.3850 1.0000\n Mg Mg10 1.0000 0.3327 0.6654 0.8650 1.0000\n Mg Mg11 1.0000 0.6616 0.8214 0.1584 1.0000\n Mg Mg12 1.0000 0.2608 0.0196 0.3582 1.0000\n Mg Mg13 1.0000 0.5339 0.0678 0.3959 1.0000\n Mg Mg14 1.0000 0.0945 0.1890 0.6150 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9c493fee-c548-4972-b21d-6d79900faef8", "mp_id": "mp-1026775", "action_prompt": "Rotate all surrounding atoms within 3.6022 angstrom of the center atom at index 3 by 246.7110 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 370.9773\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1503 0.3251 0.1250 1\n Mg Mg1 1 0.1651 0.3326 0.6250 1\n Mg Mg2 1 0.1605 0.8303 0.6250 1\n Mg Mg3 1 0.6467 0.3152 0.1250 1\n Mg Mg4 1 0.6658 0.3370 0.6250 1\n Mg Mg5 1 0.6467 0.8315 0.1250 1\n Mg Mg6 1 0.6658 0.8288 0.6250 1\n Mg Mg7 1 0.3374 0.1666 0.3801 1\n Mg Mg8 1 0.3374 0.1666 0.8699 1\n Mg Mg9 1 0.3374 0.6709 0.3801 1\n Mg Mg10 1 0.3374 0.6709 0.8699 1\n Mg Mg11 1 0.8314 0.1657 0.3845 1\n Mg Mg12 1 0.8314 0.1657 0.8655 1\n Mg Mg13 1 0.8460 0.6730 0.3584 1\n Mg Mg14 1 0.8460 0.6730 0.8916 1\n Ga Ga15 1 0.1944 0.8472 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum \"Ce1 Mg14 Ga1\"\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.8496 0.3251 0.8342 1.0000\n Mg Mg1 1.0000 0.1651 0.3326 0.6250 1.0000\n Mg Mg2 1.0000 0.1605 0.8303 0.6250 1.0000\n Mg Mg3 1.0000 0.6467 0.3152 0.1250 1.0000\n Mg Mg4 1.0000 0.6658 0.3370 0.6250 1.0000\n Mg Mg5 1.0000 0.9880 0.8315 0.9831 1.0000\n Mg Mg6 1.0000 0.6658 0.8288 0.6250 1.0000\n Mg Mg7 1.0000 0.2998 0.1666 0.8855 1.0000\n Mg Mg8 1.0000 0.5878 0.1666 0.6919 1.0000\n Mg Mg9 1.0000 0.3374 0.6709 0.3801 1.0000\n Mg Mg10 1.0000 0.3374 0.6709 0.8699 1.0000\n Mg Mg11 1.0000 0.0976 0.1657 0.1707 1.0000\n Mg Mg12 1.0000 0.3983 0.1657 0.9805 1.0000\n Mg Mg13 1.0000 0.4650 0.6730 0.0500 1.0000\n Mg Mg14 1.0000 0.6899 0.6730 0.8392 1.0000\n Ga Ga1 1.0000 0.1772 0.8472 0.7163 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ea02b40b-dfd1-4c43-94ba-34b2b116c6b8", "mp_id": "mp-1026818", "action_prompt": "Rotate all surrounding atoms within 3.1581 angstrom of the center atom at index 6 by 89.9720 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrLiMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiMg14\n_chemical_formula_sum 'Sr1 Li1 Mg14'\n_cell_volume 392.2868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1667 0.3333 0.6250 1\n Li Li1 1 0.1667 0.3333 0.1250 1\n Mg Mg2 1 0.1677 0.8339 0.1250 1\n Mg Mg3 1 0.1742 0.8371 0.6250 1\n Mg Mg4 1 0.6661 0.3323 0.1250 1\n Mg Mg5 1 0.6629 0.3258 0.6250 1\n Mg Mg6 1 0.6661 0.8339 0.1250 1\n Mg Mg7 1 0.6629 0.8371 0.6250 1\n Mg Mg8 1 0.3365 0.1635 0.3646 1\n Mg Mg9 1 0.3365 0.1635 0.8854 1\n Mg Mg10 1 0.3365 0.6730 0.3646 1\n Mg Mg11 1 0.3365 0.6730 0.8854 1\n Mg Mg12 1 0.8270 0.1635 0.3646 1\n Mg Mg13 1 0.8270 0.1635 0.8854 1\n Mg Mg14 1 0.8333 0.6667 0.3793 1\n Mg Mg15 1 0.8333 0.6667 0.8707 1\n", "output": "data_image0\n_chemical_formula_structural SrLiMg14\n_chemical_formula_sum \"Sr1 Li1 Mg14\"\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1667 0.3333 0.6250 1.0000\n Li Li1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1677 0.8339 0.1250 1.0000\n Mg Mg2 1.0000 0.1742 0.8371 0.6250 1.0000\n Mg Mg3 1.0000 0.6661 0.3323 0.1250 1.0000\n Mg Mg4 1.0000 0.6629 0.3258 0.6250 1.0000\n Mg Mg5 1.0000 0.6661 0.8339 0.1250 1.0000\n Mg Mg6 1.0000 0.6629 0.8371 0.6250 1.0000\n Mg Mg7 1.0000 0.3365 0.1635 0.3646 1.0000\n Mg Mg8 1.0000 0.3365 0.1635 0.8854 1.0000\n Mg Mg9 1.0000 0.6705 0.1215 0.3646 1.0000\n Mg Mg10 1.0000 0.6705 0.1215 0.8854 1.0000\n Mg Mg11 1.0000 0.7992 0.2608 0.3646 1.0000\n Mg Mg12 1.0000 0.7992 0.2608 0.8854 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3793 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8707 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bac0ed10-63bf-4840-8c43-cb5470e75ba2", "mp_id": "mp-1026852", "action_prompt": "Rotate all surrounding atoms within 3.4239 angstrom of the center atom at index 5 by 80.7985 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KSrMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrMg14\n_chemical_formula_sum 'K1 Sr1 Mg14'\n_cell_volume 420.4093\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1690 0.3345 0.1250 1\n Sr Sr1 1 0.1701 0.8350 0.1250 1\n Mg Mg2 1 0.1655 0.3328 0.6250 1\n Mg Mg3 1 0.1659 0.8330 0.6250 1\n Mg Mg4 1 0.6637 0.3345 0.1250 1\n Mg Mg5 1 0.6671 0.3327 0.6250 1\n Mg Mg6 1 0.6637 0.8293 0.1250 1\n Mg Mg7 1 0.6671 0.8344 0.6250 1\n Mg Mg8 1 0.3439 0.1707 0.3949 1\n Mg Mg9 1 0.3439 0.1707 0.8551 1\n Mg Mg10 1 0.3439 0.6732 0.3949 1\n Mg Mg11 1 0.3439 0.6732 0.8551 1\n Mg Mg12 1 0.8221 0.1611 0.3826 1\n Mg Mg13 1 0.8221 0.1611 0.8674 1\n Mg Mg14 1 0.8241 0.6620 0.3816 1\n Mg Mg15 1 0.8241 0.6620 0.8684 1\n", "output": "data_image0\n_chemical_formula_structural KSrMg14\n_chemical_formula_sum \"K1 Sr1 Mg14\"\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1690 0.3345 0.1250 1.0000\n Sr Sr1 1.0000 0.1701 0.8350 0.1250 1.0000\n Mg Mg1 1.0000 0.5869 0.3328 0.9330 1.0000\n Mg Mg2 1.0000 0.7927 0.8330 0.0832 1.0000\n Mg Mg3 1.0000 0.6637 0.3345 0.1250 1.0000\n Mg Mg4 1.0000 0.6671 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.6637 0.8293 0.1250 1.0000\n Mg Mg6 1.0000 0.8735 0.8344 0.7759 1.0000\n Mg Mg7 1.0000 0.1837 0.1707 0.7380 1.0000\n Mg Mg8 1.0000 0.9138 0.1707 0.8116 1.0000\n Mg Mg9 1.0000 0.3439 0.6732 0.3949 1.0000\n Mg Mg10 1.0000 0.3439 0.6732 0.8551 1.0000\n Mg Mg11 1.0000 0.2367 0.1611 0.4394 1.0000\n Mg Mg12 1.0000 0.0059 0.1611 0.5169 1.0000\n Mg Mg13 1.0000 0.4415 0.6620 0.5887 1.0000\n Mg Mg14 1.0000 0.2139 0.6620 0.6666 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "98b5545b-e3d9-47d1-9daa-6a6af9bd9fe1", "mp_id": "mp-1026901", "action_prompt": "Rotate all surrounding atoms within 3.3312 angstrom of the center atom at index 7 by 190.8055 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14NbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14NbCu\n_chemical_formula_sum 'Mg14 Nb1 Cu1'\n_cell_volume 339.5445\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1681 0.3340 0.6250 1\n Mg Mg1 1 0.1693 0.8346 0.6250 1\n Mg Mg2 1 0.6621 0.3374 0.1250 1\n Mg Mg3 1 0.6654 0.3320 0.6250 1\n Mg Mg4 1 0.6621 0.8246 0.1250 1\n Mg Mg5 1 0.6655 0.8334 0.6250 1\n Mg Mg6 1 0.3258 0.1623 0.3623 1\n Mg Mg7 1 0.3258 0.1623 0.8877 1\n Mg Mg8 1 0.3258 0.6635 0.3623 1\n Mg Mg9 1 0.3258 0.6635 0.8877 1\n Mg Mg10 1 0.8438 0.1719 0.3639 1\n Mg Mg11 1 0.8438 0.1719 0.8862 1\n Mg Mg12 1 0.8435 0.6717 0.3722 1\n Mg Mg13 1 0.8435 0.6717 0.8778 1\n Nb Nb14 1 0.1573 0.8286 0.1250 1\n Cu Cu15 1 0.1724 0.3362 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural Mg14NbCu\n_chemical_formula_sum \"Mg14 Nb1 Cu1\"\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7269 0.3340 0.1169 1.0000\n Mg Mg2 1.0000 0.2169 0.8346 0.0876 1.0000\n Mg Mg3 1.0000 0.3928 0.3374 0.6666 1.0000\n Mg Mg4 1.0000 0.2364 0.3320 0.1762 1.0000\n Mg Mg5 1.0000 0.6621 0.8246 0.1250 1.0000\n Mg Mg6 1.0000 0.6655 0.8334 0.6250 1.0000\n Mg Mg7 1.0000 0.3258 0.1623 0.3623 1.0000\n Mg Mg8 1.0000 0.3258 0.1623 0.8877 1.0000\n Mg Mg9 1.0000 0.3258 0.6635 0.3623 1.0000\n Mg Mg10 1.0000 0.8175 0.6635 0.8582 1.0000\n Mg Mg11 1.0000 0.8438 0.1719 0.3639 1.0000\n Mg Mg12 1.0000 0.8268 0.1719 0.9502 1.0000\n Mg Mg13 1.0000 0.8435 0.6717 0.3722 1.0000\n Mg Mg14 1.0000 0.3201 0.6717 0.9290 1.0000\n Nb Nb1 1.0000 0.3706 0.8286 0.5777 1.0000\n Cu Cu1 1.0000 0.8727 0.3362 0.6085 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5d99e0ce-b987-46d7-9286-c817f761c3aa", "mp_id": "mp-1027134", "action_prompt": "Rotate all surrounding atoms within 3.5632 angstrom of the center atom at index 9 by 243.5954 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Te2MoW3(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(Se2S)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se4 S2'\n_cell_volume 384.8753\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4215 1\n Te Te1 1 0.6667 0.3333 0.5176 1\n Mo Mo2 1 0.3333 0.6667 0.0939 1\n W W3 1 0.3333 0.6667 0.4695 1\n W W4 1 0.6667 0.3333 0.2810 1\n W W5 1 0.6667 0.3333 0.6585 1\n Se Se6 1 0.3333 0.6667 0.3231 1\n Se Se7 1 0.3333 0.6667 0.7006 1\n Se Se8 1 0.3333 0.6667 0.2388 1\n Se Se9 1 0.3333 0.6667 0.6164 1\n S S10 1 0.6667 0.3333 0.0557 1\n S S11 1 0.6667 0.3333 0.1321 1\n", "output": "data_image0\n_chemical_formula_structural Te2MoW3Se4S2\n_chemical_formula_sum \"Te2 Mo1 W3 Se4 S2\"\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4215 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5176 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W1 1.0000 0.3333 0.6667 0.4695 1.0000\n W W2 1.0000 0.6667 0.3333 0.2810 1.0000\n W W3 1.0000 0.4963 0.3333 0.6353 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.3231 1.0000\n Se Se2 1.0000 0.4373 0.6667 0.5789 1.0000\n Se Se3 1.0000 0.3333 0.6667 0.2388 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.6164 1.0000\n S S1 1.0000 0.6667 0.3333 0.0557 1.0000\n S S2 1.0000 0.6667 0.3333 0.1321 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7fe1ce58-cee9-4e38-b8e8-6004b111e0a8", "mp_id": "mp-1027152", "action_prompt": "Rotate all surrounding atoms within 3.4998 angstrom of the center atom at index 8 by 227.7385 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Te6Mo3WS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6Mo3WS2\n_chemical_formula_sum 'Te6 Mo3 W1 S2'\n_cell_volume 406.4765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.3333 0.6667 0.3289 1\n Te Te1 1 0.3333 0.6667 0.7049 1\n Te Te2 1 0.6667 0.3333 0.4225 1\n Te Te3 1 0.6667 0.3333 0.5166 1\n Te Te4 1 0.3333 0.6667 0.2342 1\n Te Te5 1 0.3333 0.6667 0.6107 1\n Mo Mo6 1 0.3333 0.6667 0.0940 1\n Mo Mo7 1 0.3333 0.6667 0.4696 1\n Mo Mo8 1 0.6667 0.3333 0.6578 1\n W W9 1 0.6667 0.3333 0.2815 1\n S S10 1 0.6667 0.3333 0.0561 1\n S S11 1 0.6667 0.3333 0.1320 1\n", "output": "data_image0\n_chemical_formula_structural Te6Mo3WS2\n_chemical_formula_sum \"Te6 Mo3 W1 S2\"\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.3333 0.6667 0.3289 1.0000\n Te Te2 1.0000 0.8262 0.6523 0.6450 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.4225 1.0000\n Te Te4 1.0000 0.6667 0.3333 0.5166 1.0000\n Te Te5 1.0000 0.3333 0.6667 0.2342 1.0000\n Te Te6 1.0000 0.2831 0.5663 0.7083 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0940 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.4696 1.0000\n Mo Mo3 1.0000 0.6667 0.3333 0.6578 1.0000\n W W1 1.0000 0.6667 0.3333 0.2815 1.0000\n S S1 1.0000 0.6667 0.3333 0.0561 1.0000\n S S2 1.0000 0.6667 0.3333 0.1320 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8727186a-e0c7-4587-9c2d-5fb495601b1c", "mp_id": "mp-1027852", "action_prompt": "Rotate all surrounding atoms within 3.6733 angstrom of the center atom at index 13 by 314.1320 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14ZrNb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZrNb\n_chemical_formula_sum 'Mg14 Zr1 Nb1'\n_cell_volume 353.3497\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1655 0.3328 0.6250 1\n Mg Mg1 1 0.1638 0.8319 0.6250 1\n Mg Mg2 1 0.6571 0.3265 0.1250 1\n Mg Mg3 1 0.6642 0.3332 0.6250 1\n Mg Mg4 1 0.6571 0.8305 0.1250 1\n Mg Mg5 1 0.6642 0.8309 0.6250 1\n Mg Mg6 1 0.3345 0.1636 0.3707 1\n Mg Mg7 1 0.3345 0.1636 0.8793 1\n Mg Mg8 1 0.3345 0.6709 0.3707 1\n Mg Mg9 1 0.3345 0.6709 0.8793 1\n Mg Mg10 1 0.8400 0.1700 0.3749 1\n Mg Mg11 1 0.8400 0.1700 0.8751 1\n Mg Mg12 1 0.8460 0.6730 0.3675 1\n Mg Mg13 1 0.8460 0.6730 0.8825 1\n Zr Zr14 1 0.1584 0.3292 0.1250 1\n Nb Nb15 1 0.1601 0.8300 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural Mg14ZrNb\n_chemical_formula_sum \"Mg14 Zr1 Nb1\"\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.3008 0.1320 0.7637 1.0000\n Mg Mg3 1.0000 0.1731 0.4566 0.2231 1.0000\n Mg Mg4 1.0000 0.8704 0.7847 0.5738 1.0000\n Mg Mg5 1.0000 0.1032 0.8075 0.4150 1.0000\n Mg Mg6 1.0000 0.8013 0.1313 0.7633 1.0000\n Mg Mg7 1.0000 0.3345 0.1636 0.3707 1.0000\n Mg Mg8 1.0000 0.4071 0.3225 0.6863 1.0000\n Mg Mg9 1.0000 0.3345 0.6709 0.3707 1.0000\n Mg Mg10 1.0000 0.3367 0.6758 0.8795 1.0000\n Mg Mg11 1.0000 0.8400 0.1700 0.3749 1.0000\n Mg Mg12 1.0000 0.9143 0.3327 0.6858 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.3675 1.0000\n Mg Mg14 1.0000 0.8460 0.6730 0.8825 1.0000\n Zr Zr1 1.0000 0.1584 0.3292 0.1250 1.0000\n Nb Nb1 1.0000 0.6063 0.8072 0.4148 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "37e1d335-caa5-4f55-a245-cf92d7fb8b9f", "mp_id": "mp-1027965", "action_prompt": "Rotate all surrounding atoms within 3.6196 angstrom of the center atom at index 8 by 207.4332 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum 'Y1 Mg14 Ga1'\n_cell_volume 368.6430\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1518 0.3259 0.1250 1\n Mg Mg1 1 0.1665 0.3333 0.6250 1\n Mg Mg2 1 0.1615 0.8307 0.6250 1\n Mg Mg3 1 0.6497 0.3185 0.1250 1\n Mg Mg4 1 0.6654 0.3367 0.6250 1\n Mg Mg5 1 0.6497 0.8312 0.1250 1\n Mg Mg6 1 0.6654 0.8287 0.6250 1\n Mg Mg7 1 0.3369 0.1664 0.3794 1\n Mg Mg8 1 0.3369 0.1664 0.8706 1\n Mg Mg9 1 0.3369 0.6705 0.3794 1\n Mg Mg10 1 0.3369 0.6705 0.8706 1\n Mg Mg11 1 0.8329 0.1664 0.3842 1\n Mg Mg12 1 0.8329 0.1664 0.8658 1\n Mg Mg13 1 0.8441 0.6721 0.3621 1\n Mg Mg14 1 0.8441 0.6721 0.8879 1\n Ga Ga15 1 0.1887 0.8443 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum \"Y1 Mg14 Ga1\"\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6294 0.1661 0.1250 1.0000\n Mg Mg1 1.0000 0.6163 0.1534 0.6250 1.0000\n Mg Mg2 1.0000 0.8752 0.8412 0.6250 1.0000\n Mg Mg3 1.0000 0.0571 0.8998 0.1250 1.0000\n Mg Mg4 1.0000 0.0484 0.8797 0.6250 1.0000\n Mg Mg5 1.0000 0.6497 0.8312 0.1250 1.0000\n Mg Mg6 1.0000 0.6654 0.8287 0.6250 1.0000\n Mg Mg7 1.0000 0.3369 0.1664 0.3794 1.0000\n Mg Mg8 1.0000 0.3369 0.1664 0.8706 1.0000\n Mg Mg9 1.0000 0.3369 0.6705 0.3794 1.0000\n Mg Mg10 1.0000 0.5934 0.8472 0.8706 1.0000\n Mg Mg11 1.0000 0.8329 0.1664 0.3842 1.0000\n Mg Mg12 1.0000 0.7705 0.8963 0.8658 1.0000\n Mg Mg13 1.0000 0.8441 0.6721 0.3621 1.0000\n Mg Mg14 1.0000 0.0149 0.5701 0.8879 1.0000\n Ga Ga1 1.0000 0.8511 0.8178 0.1250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "96bf2727-9e82-4819-b274-5aac5e14dd55", "mp_id": "mp-1027971", "action_prompt": "Rotate all surrounding atoms within 3.4081 angstrom of the center atom at index 10 by 268.3562 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMg14Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg14Zn\n_chemical_formula_sum 'Li1 Mg14 Zn1'\n_cell_volume 352.3929\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1647 0.8323 0.1250 1\n Mg Mg1 1 0.1678 0.3339 0.6250 1\n Mg Mg2 1 0.1679 0.8340 0.6250 1\n Mg Mg3 1 0.6694 0.3370 0.1250 1\n Mg Mg4 1 0.6658 0.3327 0.6250 1\n Mg Mg5 1 0.6694 0.8323 0.1250 1\n Mg Mg6 1 0.6658 0.8331 0.6250 1\n Mg Mg7 1 0.3292 0.1666 0.3677 1\n Mg Mg8 1 0.3292 0.1666 0.8823 1\n Mg Mg9 1 0.3292 0.6626 0.3677 1\n Mg Mg10 1 0.3292 0.6626 0.8823 1\n Mg Mg11 1 0.8373 0.1686 0.3698 1\n Mg Mg12 1 0.8373 0.1686 0.8802 1\n Mg Mg13 1 0.8344 0.6672 0.3751 1\n Mg Mg14 1 0.8344 0.6672 0.8749 1\n Zn Zn15 1 0.1693 0.3347 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural LiMg14Zn\n_chemical_formula_sum \"Li1 Mg14 Zn1\"\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2060 0.8323 0.0595 1.0000\n Mg Mg1 1.0000 0.7508 0.3339 0.8873 1.0000\n Mg Mg2 1.0000 0.0093 0.8340 0.0437 1.0000\n Mg Mg3 1.0000 0.6694 0.3370 0.1250 1.0000\n Mg Mg4 1.0000 0.6658 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.1915 0.8323 0.7454 1.0000\n Mg Mg6 1.0000 0.9946 0.8331 0.7335 1.0000\n Mg Mg7 1.0000 0.3292 0.1666 0.3677 1.0000\n Mg Mg8 1.0000 0.0727 0.1666 0.7271 1.0000\n Mg Mg9 1.0000 0.3292 0.6626 0.3677 1.0000\n Mg Mg10 1.0000 0.3292 0.6626 0.8823 1.0000\n Mg Mg11 1.0000 0.8373 0.1686 0.3698 1.0000\n Mg Mg12 1.0000 0.0559 0.1686 0.4116 1.0000\n Mg Mg13 1.0000 0.8344 0.6672 0.3751 1.0000\n Mg Mg14 1.0000 0.3051 0.6672 0.5695 1.0000\n Zn Zn1 1.0000 0.9486 0.3347 0.9009 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "40e0ff02-7a29-459e-91f6-5e5fe5fcc09d", "mp_id": "mp-1028124", "action_prompt": "Rotate all surrounding atoms within 3.3742 angstrom of the center atom at index 14 by 263.0649 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg14Ga\n_chemical_formula_sum 'Ca1 Mg14 Ga1'\n_cell_volume 374.0917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1728 0.8364 0.1250 1\n Mg Mg2 1 0.1643 0.8321 0.6250 1\n Mg Mg3 1 0.6636 0.3272 0.1250 1\n Mg Mg4 1 0.6679 0.3357 0.6250 1\n Mg Mg5 1 0.6636 0.8364 0.1250 1\n Mg Mg6 1 0.6679 0.8321 0.6250 1\n Mg Mg7 1 0.3334 0.1666 0.3821 1\n Mg Mg8 1 0.3334 0.1666 0.8679 1\n Mg Mg9 1 0.3334 0.6667 0.3821 1\n Mg Mg10 1 0.3334 0.6667 0.8679 1\n Mg Mg11 1 0.8333 0.1666 0.3821 1\n Mg Mg12 1 0.8333 0.1666 0.8679 1\n Mg Mg13 1 0.8333 0.6667 0.3711 1\n Mg Mg14 1 0.8333 0.6667 0.8789 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", "output": "data_image0\n_chemical_formula_structural CaMg14Ga\n_chemical_formula_sum \"Ca1 Mg14 Ga1\"\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.4862 0.5006 0.1250 1.0000\n Mg Mg2 1.0000 0.4872 0.5084 0.6250 1.0000\n Mg Mg3 1.0000 0.5620 0.7077 0.1250 1.0000\n Mg Mg4 1.0000 0.5688 0.7066 0.6250 1.0000\n Mg Mg5 1.0000 0.1456 0.9380 0.1250 1.0000\n Mg Mg6 1.0000 0.1378 0.9312 0.6250 1.0000\n Mg Mg7 1.0000 0.3334 0.1666 0.3821 1.0000\n Mg Mg8 1.0000 0.6071 0.0135 0.8679 1.0000\n Mg Mg9 1.0000 0.3334 0.6667 0.3821 1.0000\n Mg Mg10 1.0000 0.1803 0.2398 0.8679 1.0000\n Mg Mg11 1.0000 0.8333 0.1666 0.3821 1.0000\n Mg Mg12 1.0000 0.2602 0.4405 0.8679 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3711 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8789 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3fb580bd-1084-4841-83ab-70b38f4e6f00", "mp_id": "mp-1028136", "action_prompt": "Rotate all surrounding atoms within 3.4035 angstrom of the center atom at index 13 by 122.8531 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbMg14Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Mn\n_chemical_formula_sum 'Rb1 Mg14 Mn1'\n_cell_volume 380.3214\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.1667 0.3333 0.6250 1\n Mg Mg1 1 0.1549 0.8275 0.1250 1\n Mg Mg2 1 0.1773 0.8386 0.6250 1\n Mg Mg3 1 0.6725 0.3451 0.1250 1\n Mg Mg4 1 0.6614 0.3227 0.6250 1\n Mg Mg5 1 0.6725 0.8275 0.1250 1\n Mg Mg6 1 0.6614 0.8386 0.6250 1\n Mg Mg7 1 0.3295 0.1705 0.3426 1\n Mg Mg8 1 0.3295 0.1705 0.9074 1\n Mg Mg9 1 0.3295 0.6590 0.3426 1\n Mg Mg10 1 0.3295 0.6590 0.9074 1\n Mg Mg11 1 0.8410 0.1705 0.3426 1\n Mg Mg12 1 0.8410 0.1705 0.9074 1\n Mg Mg13 1 0.8333 0.6667 0.3836 1\n Mg Mg14 1 0.8333 0.6667 0.8664 1\n Mn Mn15 1 0.1667 0.3333 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural RbMg14Mn\n_chemical_formula_sum \"Rb1 Mg14 Mn1\"\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.1667 0.3333 0.6250 1.0000\n Mg Mg1 1.0000 0.6743 0.8275 0.1270 1.0000\n Mg Mg2 1.0000 0.9962 0.8386 0.8645 1.0000\n Mg Mg3 1.0000 0.0214 0.3451 0.5239 1.0000\n Mg Mg4 1.0000 0.3357 0.3227 0.2527 1.0000\n Mg Mg5 1.0000 0.3935 0.8275 0.3977 1.0000\n Mg Mg6 1.0000 0.7336 0.8386 0.1177 1.0000\n Mg Mg7 1.0000 0.7794 0.1705 0.2721 1.0000\n Mg Mg8 1.0000 0.3295 0.1705 0.9074 1.0000\n Mg Mg9 1.0000 0.1561 0.6590 0.1443 1.0000\n Mg Mg10 1.0000 0.3295 0.6590 0.9074 1.0000\n Mg Mg11 1.0000 0.5019 0.1705 0.5397 1.0000\n Mg Mg12 1.0000 0.8410 0.1705 0.9074 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3836 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8664 1.0000\n Mn Mn1 1.0000 0.1667 0.3333 0.1250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fdb08ba8-2082-47e6-8791-81a1facbe7df", "mp_id": "mp-1028229", "action_prompt": "Rotate all surrounding atoms within 3.7814 angstrom of the center atom at index 15 by 63.6778 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14AlC\n_chemical_formula_sum 'Mg14 Al1 C1'\n_cell_volume 333.0767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1691 0.8346 0.1250 1\n Mg Mg1 1 0.1615 0.8308 0.6250 1\n Mg Mg2 1 0.6654 0.3309 0.1250 1\n Mg Mg3 1 0.6692 0.3385 0.6250 1\n Mg Mg4 1 0.6654 0.8346 0.1250 1\n Mg Mg5 1 0.6692 0.8308 0.6250 1\n Mg Mg6 1 0.3273 0.1727 0.3863 1\n Mg Mg7 1 0.3273 0.1727 0.8637 1\n Mg Mg8 1 0.3273 0.6546 0.3863 1\n Mg Mg9 1 0.3273 0.6546 0.8637 1\n Mg Mg10 1 0.8454 0.1727 0.3863 1\n Mg Mg11 1 0.8454 0.1727 0.8637 1\n Mg Mg12 1 0.8333 0.6667 0.3741 1\n Mg Mg13 1 0.8333 0.6667 0.8759 1\n Al Al14 1 0.1667 0.3333 0.1250 1\n C C15 1 0.1667 0.3333 0.6250 1\n", "output": "data_image0\n_chemical_formula_structural Mg14AlC\n_chemical_formula_sum \"Mg14 Al1 C1\"\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1691 0.8346 0.1250 1.0000\n Mg Mg2 1.0000 0.0231 0.5539 0.8660 1.0000\n Mg Mg3 1.0000 0.6654 0.3309 0.1250 1.0000\n Mg Mg4 1.0000 0.6678 0.3356 0.6275 1.0000\n Mg Mg5 1.0000 0.6654 0.8346 0.1250 1.0000\n Mg Mg6 1.0000 0.5308 0.5539 0.8660 1.0000\n Mg Mg7 1.0000 0.5700 0.6581 0.4413 1.0000\n Mg Mg8 1.0000 0.1740 0.8661 0.6531 1.0000\n Mg Mg9 1.0000 0.4359 0.8717 0.6747 1.0000\n Mg Mg10 1.0000 0.0399 0.0798 0.8865 1.0000\n Mg Mg11 1.0000 0.0881 0.6581 0.4413 1.0000\n Mg Mg12 1.0000 0.6921 0.8661 0.6531 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3741 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8759 1.0000\n Al Al1 1.0000 0.1667 0.3333 0.1250 1.0000\n C C1 1.0000 0.1667 0.3333 0.6250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6adf9aef-b64f-48ff-b296-9806cf11e66d", "mp_id": "mp-1028374", "action_prompt": "Rotate all surrounding atoms within 3.3698 angstrom of the center atom at index 7 by 297.2337 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbMg14Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Ni\n_chemical_formula_sum 'Rb1 Mg14 Ni1'\n_cell_volume 381.5411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0978 0.7989 0.1250 1\n Mg Mg1 1 0.1615 0.3307 0.6250 1\n Mg Mg2 1 0.1780 0.8390 0.6250 1\n Mg Mg3 1 0.5961 0.3037 0.1250 1\n Mg Mg4 1 0.6695 0.3278 0.6250 1\n Mg Mg5 1 0.5961 0.7924 0.1250 1\n Mg Mg6 1 0.6695 0.8417 0.6250 1\n Mg Mg7 1 0.3495 0.1814 0.3828 1\n Mg Mg8 1 0.3495 0.1814 0.8672 1\n Mg Mg9 1 0.3495 0.6681 0.3828 1\n Mg Mg10 1 0.3495 0.6681 0.8672 1\n Mg Mg11 1 0.8746 0.1873 0.3313 1\n Mg Mg12 1 0.8746 0.1873 0.9187 1\n Mg Mg13 1 0.8323 0.6662 0.4019 1\n Mg Mg14 1 0.8323 0.6662 0.8481 1\n Ni Ni15 1 0.2198 0.3599 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural RbMg14Ni\n_chemical_formula_sum \"Rb1 Mg14 Ni1\"\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0978 0.7989 0.1250 1.0000\n Mg Mg1 1.0000 0.9543 0.3307 0.3514 1.0000\n Mg Mg2 1.0000 0.0904 0.8390 0.2297 1.0000\n Mg Mg3 1.0000 0.8626 0.3037 0.3695 1.0000\n Mg Mg4 1.0000 0.1861 0.3278 0.6326 1.0000\n Mg Mg5 1.0000 0.5961 0.7924 0.1250 1.0000\n Mg Mg6 1.0000 0.6695 0.8417 0.6250 1.0000\n Mg Mg7 1.0000 0.3495 0.1814 0.3828 1.0000\n Mg Mg8 1.0000 0.3495 0.1814 0.8672 1.0000\n Mg Mg9 1.0000 0.4726 0.6681 0.2575 1.0000\n Mg Mg10 1.0000 0.3495 0.6681 0.8672 1.0000\n Mg Mg11 1.0000 0.6650 0.1873 0.6475 1.0000\n Mg Mg12 1.0000 0.8746 0.1873 0.9187 1.0000\n Mg Mg13 1.0000 0.6657 0.6662 0.5333 1.0000\n Mg Mg14 1.0000 0.8323 0.6662 0.8481 1.0000\n Ni Ni1 1.0000 0.7046 0.3599 0.1473 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5e031270-f057-44ea-9982-5759f1059a5a", "mp_id": "mp-1028383", "action_prompt": "Rotate all surrounding atoms within 3.0763 angstrom of the center atom at index 9 by 235.7311 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14CoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CoBi\n_chemical_formula_sum 'Mg14 Co1 Bi1'\n_cell_volume 347.5465\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1663 0.3332 0.6250 1\n Mg Mg1 1 0.1692 0.8346 0.6250 1\n Mg Mg2 1 0.6693 0.3358 0.1250 1\n Mg Mg3 1 0.6662 0.3304 0.6250 1\n Mg Mg4 1 0.6693 0.8335 0.1250 1\n Mg Mg5 1 0.6662 0.8358 0.6250 1\n Mg Mg6 1 0.3301 0.1761 0.3670 1\n Mg Mg7 1 0.3301 0.1761 0.8830 1\n Mg Mg8 1 0.3301 0.6540 0.3670 1\n Mg Mg9 1 0.3301 0.6540 0.8830 1\n Mg Mg10 1 0.8448 0.1724 0.3644 1\n Mg Mg11 1 0.8448 0.1724 0.8856 1\n Mg Mg12 1 0.8296 0.6648 0.3823 1\n Mg Mg13 1 0.8296 0.6648 0.8677 1\n Co Co14 1 0.1646 0.3323 0.1250 1\n Bi Bi15 1 0.1596 0.8298 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural Mg14CoBi\n_chemical_formula_sum \"Mg14 Co1 Bi1\"\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1663 0.3332 0.6250 1.0000\n Mg Mg2 1.0000 0.1692 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6693 0.3358 0.1250 1.0000\n Mg Mg4 1.0000 0.6662 0.3304 0.6250 1.0000\n Mg Mg5 1.0000 0.2946 0.8335 0.4367 1.0000\n Mg Mg6 1.0000 0.6662 0.8358 0.6250 1.0000\n Mg Mg7 1.0000 0.3301 0.1761 0.3670 1.0000\n Mg Mg8 1.0000 0.9530 0.1761 0.0062 1.0000\n Mg Mg9 1.0000 0.3301 0.6540 0.3670 1.0000\n Mg Mg10 1.0000 0.3301 0.6540 0.8830 1.0000\n Mg Mg11 1.0000 0.8448 0.1724 0.3644 1.0000\n Mg Mg12 1.0000 0.6568 0.1724 0.2685 1.0000\n Mg Mg13 1.0000 0.8296 0.6648 0.3823 1.0000\n Mg Mg14 1.0000 0.8296 0.6648 0.8677 1.0000\n Co Co1 1.0000 0.1834 0.3323 0.3082 1.0000\n Bi Bi1 1.0000 0.1596 0.8298 0.1250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4135ddc3-fc7e-4508-b565-db18d553607d", "mp_id": "mp-1028854", "action_prompt": "Rotate all surrounding atoms within 3.1170 angstrom of the center atom at index 4 by 172.5668 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Te2MoWSeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoWSeS\n_chemical_formula_sum 'Te4 Mo2 W2 Se2 S2'\n_cell_volume 387.5050\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0000 0.0000 0.3302 1\n Te Te1 1 0.0000 0.0000 0.7062 1\n Te Te2 1 0.0000 0.0000 0.2334 1\n Te Te3 1 0.0000 0.0000 0.6088 1\n Mo Mo4 1 0.0000 0.0000 0.4697 1\n Mo Mo5 1 0.3333 0.6667 0.2818 1\n W W6 1 0.0000 0.0000 0.0939 1\n W W7 1 0.3333 0.6667 0.6575 1\n Se Se8 1 0.3333 0.6667 0.0512 1\n Se Se9 1 0.3333 0.6667 0.1367 1\n S S10 1 0.3333 0.6667 0.4309 1\n S S11 1 0.3333 0.6667 0.5084 1\n", "output": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2\"\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.0000 0.0000 0.3302 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.7062 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.2334 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.6088 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.4697 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.2818 1.0000\n W W1 1.0000 0.0000 0.0000 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.6575 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.0512 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.1367 1.0000\n S S1 1.0000 0.6365 0.2729 0.5016 1.0000\n S S2 1.0000 0.7025 0.4049 0.4247 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "82777902-1f63-4811-8be9-11b03c590c33", "mp_id": "mp-1029113", "action_prompt": "Rotate all surrounding atoms within 3.4358 angstrom of the center atom at index 7 by 54.8716 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Te2MoW3(SeS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(SeS2)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se2 S4'\n_cell_volume 372.0843\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4196 1\n Te Te1 1 0.6667 0.3333 0.5175 1\n Mo Mo2 1 0.6667 0.3333 0.2814 1\n W W3 1 0.3333 0.6667 0.0939 1\n W W4 1 0.3333 0.6667 0.4685 1\n W W5 1 0.6667 0.3333 0.6591 1\n Se Se6 1 0.3333 0.6667 0.7022 1\n Se Se7 1 0.3333 0.6667 0.6161 1\n S S8 1 0.3333 0.6667 0.3202 1\n S S9 1 0.6667 0.3333 0.0549 1\n S S10 1 0.6667 0.3333 0.1329 1\n S S11 1 0.3333 0.6667 0.2425 1\n", "output": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S4\"\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4196 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5175 1.0000\n Mo Mo1 1.0000 0.6667 0.3333 0.2814 1.0000\n W W1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.4685 1.0000\n W W3 1.0000 0.4961 0.9921 0.6210 1.0000\n Se Se1 1.0000 0.8505 0.7011 0.6656 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.6161 1.0000\n S S1 1.0000 0.3333 0.6667 0.3202 1.0000\n S S2 1.0000 0.6667 0.3333 0.0549 1.0000\n S S3 1.0000 0.6667 0.3333 0.1329 1.0000\n S S4 1.0000 0.3333 0.6667 0.2425 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a6a3dc46-0e61-43fc-8498-23e21ba860b0", "mp_id": "mp-1029368", "action_prompt": "Rotate all surrounding atoms within 3.6681 angstrom of the center atom at index 9 by 94.1775 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2VN3\n_chemical_formula_sum 'Mg4 V2 N6'\n_cell_volume 144.3643\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3300 0.3307 0.4766 1\n Mg Mg1 1 0.6700 0.0006 0.4766 1\n Mg Mg2 1 0.6700 0.6693 0.9766 1\n Mg Mg3 1 0.3300 0.9994 0.9766 1\n V V4 1 0.0000 0.6638 0.4821 1\n V V5 1 1.0000 0.3362 0.9821 1\n N N6 1 0.2978 0.3325 0.8943 1\n N N7 1 0.7022 0.0347 0.8943 1\n N N8 1 0.7022 0.6675 0.3943 1\n N N9 1 0.2978 0.9653 0.3943 1\n N N10 1 1.0000 0.6367 0.8481 1\n N N11 1 0.0000 0.3633 0.3481 1\n", "output": "data_image0\n_chemical_formula_structural Mg4V2N6\n_chemical_formula_sum \"Mg4 V2 N6\"\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0184 0.3307 0.9831 1.0000\n Mg Mg2 1.0000 0.8119 0.0006 0.4065 1.0000\n Mg Mg3 1.0000 0.6700 0.6693 0.9766 1.0000\n Mg Mg4 1.0000 0.8258 0.9994 0.3351 1.0000\n V V1 1.0000 0.2306 0.6638 0.5498 1.0000\n V V2 1.0000 1.0000 0.3362 0.9821 1.0000\n N N1 1.0000 0.3887 0.3325 0.9902 1.0000\n N N2 1.0000 0.1953 0.0347 0.3594 1.0000\n N N3 1.0000 0.1044 0.6675 0.7634 1.0000\n N N4 1.0000 0.2978 0.9653 0.3943 1.0000\n N N5 1.0000 0.4644 0.6367 0.3753 1.0000\n N N6 1.0000 0.9475 0.3633 0.3851 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d84c7c59-9cd4-4ac4-900f-dc3b8271b256", "mp_id": "mp-1031131", "action_prompt": "Rotate all surrounding atoms within 3.1054 angstrom of the center atom at index 15 by 227.6137 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMg6SbO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6SbO8\n_chemical_formula_sum 'Li1 Mg6 Sb1 O8'\n_cell_volume 163.3466\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2264 0.0000 0.5000 1\n Mg Mg4 1 0.7736 0.0000 0.5000 1\n Mg Mg5 1 0.2264 0.5000 -0.0000 1\n Mg Mg6 1 0.7736 0.5000 0.0000 1\n Sb Sb7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2422 -0.0000 -0.0000 1\n O O9 1 0.7578 0.0000 0.0000 1\n O O10 1 0.2539 0.5000 0.5000 1\n O O11 1 0.7461 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 -0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural LiMg6SbO8\n_chemical_formula_sum \"Li1 Mg6 Sb1 O8\"\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.6841 0.5000 0.6629 1.0000\n Mg Mg3 1.0000 0.2264 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7736 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.6845 0.5000 0.4054 1.0000\n Mg Mg6 1.0000 0.3155 0.5000 0.5946 1.0000\n Sb Sb1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2422 0.0000 0.0000 1.0000\n O O2 1.0000 0.7578 0.0000 0.0000 1.0000\n O O3 1.0000 0.8500 0.5000 0.0275 1.0000\n O O4 1.0000 0.5182 0.5000 0.2984 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.6841 0.0000 0.6629 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2129303b-ed28-4cea-bc43-6289dae674ae", "mp_id": "mp-1032360", "action_prompt": "Rotate all surrounding atoms within 3.8668 angstrom of the center atom at index 9 by 57.5091 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaMg6CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMg6CoO8\n_chemical_formula_sum 'Ba1 Mg6 Co1 O8'\n_cell_volume 189.1274\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5000 0.5000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2698 0.0000 0.5000 1\n Mg Mg4 1 0.7302 0.0000 0.5000 1\n Mg Mg5 1 0.2698 0.5000 0.0000 1\n Mg Mg6 1 0.7302 0.5000 0.0000 1\n Co Co7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.2613 0.0000 0.0000 1\n O O9 1 0.7387 0.0000 0.0000 1\n O O10 1 0.2826 0.5000 0.5000 1\n O O11 1 0.7174 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural BaMg6CoO8\n_chemical_formula_sum \"Ba1 Mg6 Co1 O8\"\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.6105 0.3942 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2698 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7341 0.0140 0.5000 1.0000\n Mg Mg5 1.0000 0.2698 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.9495 0.2826 0.0000 1.0000\n Co Co1 1.0000 0.3419 0.2199 0.0000 1.0000\n O O1 1.0000 0.2613 0.0000 0.0000 1.0000\n O O2 1.0000 0.7387 0.0000 0.0000 1.0000\n O O3 1.0000 0.2826 0.5000 0.5000 1.0000\n O O4 1.0000 0.9426 0.3037 0.5000 1.0000\n O O5 1.0000 0.3419 0.2199 0.5000 1.0000\n O O6 1.0000 0.6105 0.3942 0.5000 1.0000\n O O7 1.0000 0.5573 0.4885 0.0000 1.0000\n O O8 1.0000 0.8259 0.6627 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "76105fb1-ec03-42e0-9ded-4f7268b5d460", "mp_id": "mp-1033383", "action_prompt": "Rotate all surrounding atoms within 3.4522 angstrom of the center atom at index 5 by 49.4208 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg6NbCO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCO8\n_chemical_formula_sum 'Mg6 Nb1 C1 O8'\n_cell_volume 163.5883\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 -0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Mg Mg2 1 0.2616 0.0000 0.5000 1\n Mg Mg3 1 0.7384 -0.0000 0.5000 1\n Mg Mg4 1 0.2616 0.5000 -0.0000 1\n Mg Mg5 1 0.7384 0.5000 0.0000 1\n Nb Nb6 1 0.0000 0.0000 -0.0000 1\n C C7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.2445 -0.0000 0.0000 1\n O O9 1 0.7555 0.0000 -0.0000 1\n O O10 1 0.2825 0.5000 0.5000 1\n O O11 1 0.7175 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 -0.0000 1\n O O15 1 0.5000 0.5000 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Mg6NbCO8\n_chemical_formula_sum \"Mg6 Nb1 C1 O8\"\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4125 0.5774 0.0000 1.0000\n Mg Mg2 1.0000 0.5833 0.9027 0.5000 1.0000\n Mg Mg3 1.0000 0.2616 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.5676 0.1748 0.5000 1.0000\n Mg Mg5 1.0000 0.2616 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7384 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0873 0.4218 0.0000 1.0000\n C C1 1.0000 0.2581 0.7471 0.5000 1.0000\n O O1 1.0000 0.2445 0.0000 0.0000 1.0000\n O O2 1.0000 0.5787 0.1460 0.0000 1.0000\n O O3 1.0000 0.2825 0.5000 0.5000 1.0000\n O O4 1.0000 0.7248 0.5353 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.2581 0.7471 0.0000 1.0000\n O O8 1.0000 0.5833 0.9027 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0357440c-384f-42f9-9dce-915c91ca7676", "mp_id": "mp-1034355", "action_prompt": "Rotate all surrounding atoms within 2.7092 angstrom of the center atom at index 15 by 150.1704 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaMg14BiO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg14BiO16\n_chemical_formula_sum 'Na1 Mg14 Bi1 O16'\n_cell_volume 335.0349\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.0000 0.2440 0.5000 1\n Mg Mg4 1 0.0000 0.7560 0.5000 1\n Mg Mg5 1 0.5000 0.2330 0.5000 1\n Mg Mg6 1 0.5000 0.7670 0.5000 1\n Mg Mg7 1 0.2440 0.0000 0.5000 1\n Mg Mg8 1 0.2330 0.5000 0.5000 1\n Mg Mg9 1 0.7560 0.0000 0.5000 1\n Mg Mg10 1 0.7670 0.5000 0.5000 1\n Mg Mg11 1 0.2385 0.2385 0.0000 1\n Mg Mg12 1 0.2385 0.7615 -0.0000 1\n Mg Mg13 1 0.7615 0.2385 0.0000 1\n Mg Mg14 1 0.7615 0.7615 0.0000 1\n Bi Bi15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.2629 0.0000 0.0000 1\n O O17 1 0.2347 0.5000 0.0000 1\n O O18 1 0.7371 0.0000 -0.0000 1\n O O19 1 0.7653 0.5000 -0.0000 1\n O O20 1 0.2520 0.2520 0.5000 1\n O O21 1 0.2520 0.7480 0.5000 1\n O O22 1 0.7480 0.2520 0.5000 1\n O O23 1 0.7480 0.7480 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2629 -0.0000 1\n O O29 1 0.0000 0.7371 0.0000 1\n O O30 1 0.5000 0.2347 0.0000 1\n O O31 1 0.5000 0.7653 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural NaMg14BiO16\n_chemical_formula_sum \"Na1 Mg14 Bi1 O16\"\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2440 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.7560 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2330 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7670 0.5000 1.0000\n Mg Mg7 1.0000 0.2440 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2330 0.5000 0.5000 1.0000\n Mg Mg9 1.0000 0.7560 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7670 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2385 0.2385 0.0000 1.0000\n Mg Mg12 1.0000 0.2385 0.7615 0.0000 1.0000\n Mg Mg13 1.0000 0.7615 0.2385 0.0000 1.0000\n Mg Mg14 1.0000 0.7615 0.7615 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.2629 0.0000 0.0000 1.0000\n O O2 1.0000 0.7301 0.3680 0.0000 1.0000\n O O3 1.0000 0.7371 0.0000 0.0000 1.0000\n O O4 1.0000 0.2699 0.6320 0.0000 1.0000\n O O5 1.0000 0.2520 0.2520 0.5000 1.0000\n O O6 1.0000 0.2520 0.7480 0.5000 1.0000\n O O7 1.0000 0.7480 0.2520 0.5000 1.0000\n O O8 1.0000 0.7480 0.7480 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.0000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.0000 0.2629 0.0000 1.0000\n O O14 1.0000 0.0000 0.7371 0.0000 1.0000\n O O15 1.0000 0.6320 0.7301 0.0000 1.0000\n O O16 1.0000 0.3680 0.2699 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "375dc509-ed13-4ac4-9809-a25356df7a0d", "mp_id": "mp-1035597", "action_prompt": "Rotate all surrounding atoms within 2.1750 angstrom of the center atom at index 21 by 255.7155 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14CrFeO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CrFeO16\n_chemical_formula_sum 'Mg14 Cr1 Fe1 O16'\n_cell_volume 312.8308\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.2483 0.5000 1\n Mg Mg3 1 0.0000 0.7517 0.5000 1\n Mg Mg4 1 0.5000 0.2489 0.5000 1\n Mg Mg5 1 0.5000 0.7511 0.5000 1\n Mg Mg6 1 0.2483 0.0000 0.5000 1\n Mg Mg7 1 0.2489 0.5000 0.5000 1\n Mg Mg8 1 0.7517 0.0000 0.5000 1\n Mg Mg9 1 0.7511 0.5000 0.5000 1\n Mg Mg10 1 0.2480 0.2480 0.0000 1\n Mg Mg11 1 0.2480 0.7520 0.0000 1\n Mg Mg12 1 0.7520 0.2480 0.0000 1\n Mg Mg13 1 0.7520 0.7520 0.0000 1\n Cr Cr14 1 0.5000 0.5000 0.0000 1\n Fe Fe15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.2588 0.0000 0.0000 1\n O O17 1 0.2522 0.5000 0.0000 1\n O O18 1 0.7412 0.0000 0.0000 1\n O O19 1 0.7478 0.5000 0.0000 1\n O O20 1 0.2504 0.2504 0.5000 1\n O O21 1 0.2504 0.7496 0.5000 1\n O O22 1 0.7496 0.2504 0.5000 1\n O O23 1 0.7496 0.7496 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2588 0.0000 1\n O O29 1 0.0000 0.7412 0.0000 1\n O O30 1 0.5000 0.2522 0.0000 1\n O O31 1 0.5000 0.7478 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Mg14CrFeO16\n_chemical_formula_sum \"Mg14 Cr1 Fe1 O16\"\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2483 0.5000 1.0000\n Mg Mg4 1.0000 0.3122 0.7517 0.0202 1.0000\n Mg Mg5 1.0000 0.5000 0.2489 0.5000 1.0000\n Mg Mg6 1.0000 0.1888 0.7511 0.9783 1.0000\n Mg Mg7 1.0000 0.2509 0.0000 0.4960 1.0000\n Mg Mg8 1.0000 0.2508 0.5000 0.4971 1.0000\n Mg Mg9 1.0000 0.7517 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7511 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2480 0.2480 0.0000 1.0000\n Mg Mg12 1.0000 0.4960 0.7520 0.6189 1.0000\n Mg Mg13 1.0000 0.7520 0.2480 0.0000 1.0000\n Mg Mg14 1.0000 0.7520 0.7520 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2588 0.0000 0.0000 1.0000\n O O2 1.0000 0.2522 0.5000 0.0000 1.0000\n O O3 1.0000 0.7412 0.0000 0.0000 1.0000\n O O4 1.0000 0.7478 0.5000 0.0000 1.0000\n O O5 1.0000 0.2504 0.2504 0.5000 1.0000\n O O6 1.0000 0.2504 0.7496 0.5000 1.0000\n O O7 1.0000 0.7496 0.2504 0.5000 1.0000\n O O8 1.0000 0.7496 0.7496 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.0000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.0000 0.2588 0.0000 1.0000\n O O14 1.0000 0.0000 0.7412 0.0000 1.0000\n O O15 1.0000 0.5000 0.2522 0.0000 1.0000\n O O16 1.0000 0.5000 0.7478 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "16d99e79-9d41-4a0a-a273-8a3b84ddcfa3", "mp_id": "mp-1035800", "action_prompt": "Rotate all surrounding atoms within 3.2847 angstrom of the center atom at index 27 by 73.2017 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14ZnCuO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZnCuO16\n_chemical_formula_sum 'Mg14 Zn1 Cu1 O16'\n_cell_volume 310.4411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.2500 0.0000 0.5000 1\n Mg Mg3 1 0.7500 0.0000 0.5000 1\n Mg Mg4 1 0.2510 0.5000 0.5000 1\n Mg Mg5 1 0.7490 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2500 0.5000 1\n Mg Mg7 1 0.5000 0.2510 0.5000 1\n Mg Mg8 1 0.0000 0.7500 0.5000 1\n Mg Mg9 1 0.5000 0.7490 0.5000 1\n Mg Mg10 1 0.2505 0.2505 0.0000 1\n Mg Mg11 1 0.7495 0.2505 0.0000 1\n Mg Mg12 1 0.2505 0.7495 0.0000 1\n Mg Mg13 1 0.7495 0.7495 0.0000 1\n Zn Zn14 1 0.0000 0.0000 0.0000 1\n Cu Cu15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.0000 0.2536 0.0000 1\n O O17 1 0.5000 0.2470 0.0000 1\n O O18 1 0.0000 0.7464 0.0000 1\n O O19 1 0.5000 0.7530 0.0000 1\n O O20 1 0.2499 0.2499 0.5000 1\n O O21 1 0.7501 0.2499 0.5000 1\n O O22 1 0.2499 0.7501 0.5000 1\n O O23 1 0.7501 0.7501 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.5000 0.0000 0.5000 1\n O O26 1 0.0000 0.5000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.2536 0.0000 0.0000 1\n O O29 1 0.7464 0.0000 0.0000 1\n O O30 1 0.2470 0.5000 0.0000 1\n O O31 1 0.7530 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Mg14ZnCuO16\n_chemical_formula_sum \"Mg14 Zn1 Cu1 O16\"\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.2500 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7500 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.4280 0.7384 0.5000 1.0000\n Mg Mg6 1.0000 0.5720 0.2616 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2500 0.5000 1.0000\n Mg Mg8 1.0000 0.2616 0.4280 0.5000 1.0000\n Mg Mg9 1.0000 0.0000 0.7500 0.5000 1.0000\n Mg Mg10 1.0000 0.7384 0.5720 0.5000 1.0000\n Mg Mg11 1.0000 0.2505 0.2505 0.0000 1.0000\n Mg Mg12 1.0000 0.7495 0.2505 0.0000 1.0000\n Mg Mg13 1.0000 0.2505 0.7495 0.0000 1.0000\n Mg Mg14 1.0000 0.7495 0.7495 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2536 0.0000 1.0000\n O O2 1.0000 0.2578 0.4269 0.0000 1.0000\n O O3 1.0000 0.0000 0.7464 0.0000 1.0000\n O O4 1.0000 0.7422 0.5731 0.0000 1.0000\n O O5 1.0000 0.1883 0.6671 0.5000 1.0000\n O O6 1.0000 0.3329 0.1883 0.5000 1.0000\n O O7 1.0000 0.6671 0.8117 0.5000 1.0000\n O O8 1.0000 0.8117 0.3329 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.5000 0.0000 0.5000 1.0000\n O O11 1.0000 0.0000 0.5000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.2536 0.0000 0.0000 1.0000\n O O14 1.0000 0.7464 0.0000 0.0000 1.0000\n O O15 1.0000 0.4269 0.7422 0.0000 1.0000\n O O16 1.0000 0.5731 0.2578 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4a18abd1-cb02-4aac-9acc-ac539cc89f46", "mp_id": "mp-1037450", "action_prompt": "Rotate all surrounding atoms within 3.1931 angstrom of the center atom at index 42 by 115.2477 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg30ZnCdO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30ZnCdO32\n_chemical_formula_sum 'Mg30 Zn1 Cd1 O32'\n_cell_volume 629.2449\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2523 0.0000 0.2477 1\n Mg Mg7 1 0.2523 0.0000 0.7523 1\n Mg Mg8 1 0.7477 0.0000 0.2477 1\n Mg Mg9 1 0.7477 0.0000 0.7523 1\n Mg Mg10 1 0.2499 0.5000 0.2499 1\n Mg Mg11 1 0.2499 0.5000 0.7501 1\n Mg Mg12 1 0.7501 0.5000 0.2499 1\n Mg Mg13 1 0.7501 0.5000 0.7501 1\n Mg Mg14 1 0.0000 0.2523 0.2477 1\n Mg Mg15 1 0.0000 0.2523 0.7523 1\n Mg Mg16 1 0.5000 0.2499 0.2499 1\n Mg Mg17 1 0.5000 0.2499 0.7501 1\n Mg Mg18 1 0.0000 0.7477 0.2477 1\n Mg Mg19 1 0.0000 0.7477 0.7523 1\n Mg Mg20 1 0.5000 0.7501 0.2499 1\n Mg Mg21 1 0.5000 0.7501 0.7501 1\n Mg Mg22 1 0.2498 0.2498 0.0000 1\n Mg Mg23 1 0.2520 0.2520 0.5000 1\n Mg Mg24 1 0.7502 0.2498 0.0000 1\n Mg Mg25 1 0.7480 0.2520 0.5000 1\n Mg Mg26 1 0.2498 0.7502 0.0000 1\n Mg Mg27 1 0.2520 0.7480 0.5000 1\n Mg Mg28 1 0.7502 0.7502 0.0000 1\n Mg Mg29 1 0.7480 0.7480 0.5000 1\n Zn Zn30 1 0.0000 0.0000 0.0000 1\n Cd Cd31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.0000 0.2557 0.0000 1\n O O33 1 0.0000 0.2637 0.5000 1\n O O34 1 0.5000 0.2505 0.0000 1\n O O35 1 0.5000 0.2518 0.5000 1\n O O36 1 0.0000 0.7443 0.0000 1\n O O37 1 0.0000 0.7363 0.5000 1\n O O38 1 0.5000 0.7495 0.0000 1\n O O39 1 0.5000 0.7482 0.5000 1\n O O40 1 0.2493 0.2493 0.2503 1\n O O41 1 0.2493 0.2493 0.7497 1\n O O42 1 0.7507 0.2493 0.2503 1\n O O43 1 0.7507 0.2493 0.7497 1\n O O44 1 0.2493 0.7507 0.2503 1\n O O45 1 0.2493 0.7507 0.7497 1\n O O46 1 0.7507 0.7507 0.2503 1\n O O47 1 0.7507 0.7507 0.7497 1\n O O48 1 0.0000 0.0000 0.2377 1\n O O49 1 0.0000 0.0000 0.7623 1\n O O50 1 0.5000 0.0000 0.2485 1\n O O51 1 0.5000 0.0000 0.7515 1\n O O52 1 0.0000 0.5000 0.2485 1\n O O53 1 0.0000 0.5000 0.7515 1\n O O54 1 0.5000 0.5000 0.2499 1\n O O55 1 0.5000 0.5000 0.7501 1\n O O56 1 0.2557 0.0000 0.0000 1\n O O57 1 0.2637 0.0000 0.5000 1\n O O58 1 0.7443 0.0000 0.0000 1\n O O59 1 0.7363 0.0000 0.5000 1\n O O60 1 0.2505 0.5000 0.0000 1\n O O61 1 0.2518 0.5000 0.5000 1\n O O62 1 0.7495 0.5000 0.0000 1\n O O63 1 0.7482 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg30ZnCdO32\n_chemical_formula_sum \"Mg30 Zn1 Cd1 O32\"\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2523 0.0000 0.2477 1.0000\n Mg Mg8 1.0000 0.2523 0.0000 0.7523 1.0000\n Mg Mg9 1.0000 0.7477 0.3533 0.4770 1.0000\n Mg Mg10 1.0000 0.7477 0.0000 0.7523 1.0000\n Mg Mg11 1.0000 0.2499 0.5000 0.2499 1.0000\n Mg Mg12 1.0000 0.2499 0.5000 0.7501 1.0000\n Mg Mg13 1.0000 0.7501 0.1420 0.0236 1.0000\n Mg Mg14 1.0000 0.7501 0.5000 0.7501 1.0000\n Mg Mg15 1.0000 0.0000 0.2457 0.2487 1.0000\n Mg Mg16 1.0000 0.0000 0.2523 0.7523 1.0000\n Mg Mg17 1.0000 0.5000 0.2487 0.2499 1.0000\n Mg Mg18 1.0000 0.5000 0.2499 0.7501 1.0000\n Mg Mg19 1.0000 0.0000 0.7477 0.2477 1.0000\n Mg Mg20 1.0000 0.0000 0.7477 0.7523 1.0000\n Mg Mg21 1.0000 0.5000 0.7501 0.2499 1.0000\n Mg Mg22 1.0000 0.5000 0.7501 0.7501 1.0000\n Mg Mg23 1.0000 0.2498 0.2498 0.0000 1.0000\n Mg Mg24 1.0000 0.2520 0.2520 0.5000 1.0000\n Mg Mg25 1.0000 0.7502 0.0228 0.3566 1.0000\n Mg Mg26 1.0000 0.7480 0.4739 0.1413 1.0000\n Mg Mg27 1.0000 0.2498 0.7502 0.0000 1.0000\n Mg Mg28 1.0000 0.2520 0.7480 0.5000 1.0000\n Mg Mg29 1.0000 0.7502 0.7502 0.0000 1.0000\n Mg Mg30 1.0000 0.7480 0.7480 0.5000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.0203 0.3513 1.0000\n O O2 1.0000 0.0000 0.4689 0.1307 1.0000\n O O3 1.0000 0.5000 0.0226 0.3560 1.0000\n O O4 1.0000 0.5000 0.4739 0.1415 1.0000\n O O5 1.0000 0.0000 0.7443 0.0000 1.0000\n O O6 1.0000 0.0000 0.7363 0.5000 1.0000\n O O7 1.0000 0.5000 0.7495 0.0000 1.0000\n O O8 1.0000 0.5000 0.7482 0.5000 1.0000\n O O9 1.0000 0.2493 0.2493 0.2503 1.0000\n O O10 1.0000 0.2493 0.2493 0.7497 1.0000\n O O11 1.0000 0.7507 0.2493 0.2503 1.0000\n O O12 1.0000 0.7507 0.2493 0.7497 1.0000\n O O13 1.0000 0.2493 0.7507 0.2503 1.0000\n O O14 1.0000 0.2493 0.7507 0.7497 1.0000\n O O15 1.0000 0.7507 0.7507 0.2503 1.0000\n O O16 1.0000 0.7507 0.7507 0.7497 1.0000\n O O17 1.0000 0.0000 0.3443 0.4813 1.0000\n O O18 1.0000 0.0000 0.0000 0.7623 1.0000\n O O19 1.0000 0.5000 0.3540 0.4767 1.0000\n O O20 1.0000 0.5000 0.0000 0.7515 1.0000\n O O21 1.0000 0.0000 0.1408 0.0241 1.0000\n O O22 1.0000 0.0000 0.5000 0.7515 1.0000\n O O23 1.0000 0.5000 0.1420 0.0236 1.0000\n O O24 1.0000 0.5000 0.5000 0.7501 1.0000\n O O25 1.0000 0.2557 0.0000 0.0000 1.0000\n O O26 1.0000 0.2637 0.0000 0.5000 1.0000\n O O27 1.0000 0.7443 0.1294 0.5827 1.0000\n O O28 1.0000 0.7363 0.5814 0.3694 1.0000\n O O29 1.0000 0.2505 0.5000 0.0000 1.0000\n O O30 1.0000 0.2518 0.5000 0.5000 1.0000\n O O31 1.0000 0.7495 0.9161 0.1302 1.0000\n O O32 1.0000 0.7482 0.3681 0.9169 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d63d4cab-6995-4747-8998-a57fd623d3c7", "mp_id": "mp-1038247", "action_prompt": "Rotate all surrounding atoms within 2.6838 angstrom of the center atom at index 50 by 76.0911 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg30AlSiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30AlSiO32\n_chemical_formula_sum 'Mg30 Al1 Si1 O32'\n_cell_volume 625.6872\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2480 0.2503 1\n Mg Mg7 1 0.0000 0.2480 0.7497 1\n Mg Mg8 1 0.0000 0.7520 0.2503 1\n Mg Mg9 1 0.0000 0.7520 0.7497 1\n Mg Mg10 1 0.5000 0.2495 0.2503 1\n Mg Mg11 1 0.5000 0.2495 0.7497 1\n Mg Mg12 1 0.5000 0.7505 0.2503 1\n Mg Mg13 1 0.5000 0.7505 0.7497 1\n Mg Mg14 1 0.2480 0.0000 0.2503 1\n Mg Mg15 1 0.2480 0.0000 0.7497 1\n Mg Mg16 1 0.2495 0.5000 0.2503 1\n Mg Mg17 1 0.2495 0.5000 0.7497 1\n Mg Mg18 1 0.7520 0.0000 0.2503 1\n Mg Mg19 1 0.7520 0.0000 0.7497 1\n Mg Mg20 1 0.7505 0.5000 0.2503 1\n Mg Mg21 1 0.7505 0.5000 0.7497 1\n Mg Mg22 1 0.2502 0.2502 0.0000 1\n Mg Mg23 1 0.2510 0.2510 0.5000 1\n Mg Mg24 1 0.2502 0.7498 0.0000 1\n Mg Mg25 1 0.2510 0.7490 0.5000 1\n Mg Mg26 1 0.7498 0.2502 0.0000 1\n Mg Mg27 1 0.7490 0.2510 0.5000 1\n Mg Mg28 1 0.7498 0.7498 0.0000 1\n Mg Mg29 1 0.7490 0.7490 0.5000 1\n Al Al30 1 0.0000 0.0000 0.0000 1\n Si Si31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.2444 0.0000 0.0000 1\n O O33 1 0.2619 0.0000 0.5000 1\n O O34 1 0.2493 0.5000 0.0000 1\n O O35 1 0.2515 0.5000 0.5000 1\n O O36 1 0.7556 0.0000 0.0000 1\n O O37 1 0.7381 0.0000 0.5000 1\n O O38 1 0.7507 0.5000 0.0000 1\n O O39 1 0.7485 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2504 1\n O O41 1 0.2495 0.2495 0.7496 1\n O O42 1 0.2495 0.7505 0.2504 1\n O O43 1 0.2495 0.7505 0.7496 1\n O O44 1 0.7505 0.2495 0.2504 1\n O O45 1 0.7505 0.2495 0.7496 1\n O O46 1 0.7505 0.7505 0.2504 1\n O O47 1 0.7505 0.7505 0.7496 1\n O O48 1 0.0000 0.0000 0.2035 1\n O O49 1 0.0000 0.0000 0.7965 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2487 1\n O O55 1 0.5000 0.5000 0.7513 1\n O O56 1 0.0000 0.2444 0.0000 1\n O O57 1 0.0000 0.2619 0.5000 1\n O O58 1 0.0000 0.7556 0.0000 1\n O O59 1 0.0000 0.7381 0.5000 1\n O O60 1 0.5000 0.2493 0.0000 1\n O O61 1 0.5000 0.2515 0.5000 1\n O O62 1 0.5000 0.7507 0.0000 1\n O O63 1 0.5000 0.7485 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg30AlSiO32\n_chemical_formula_sum \"Mg30 Al1 Si1 O32\"\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2557 0.1870 1.0000\n Mg Mg2 1.0000 0.0000 0.7518 0.3072 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.4435 0.4865 1.0000\n Mg Mg8 1.0000 0.0000 0.2480 0.7497 1.0000\n Mg Mg9 1.0000 0.0000 0.5646 0.0079 1.0000\n Mg Mg10 1.0000 0.0000 0.7520 0.7497 1.0000\n Mg Mg11 1.0000 0.5000 0.2495 0.2503 1.0000\n Mg Mg12 1.0000 0.5000 0.2495 0.7497 1.0000\n Mg Mg13 1.0000 0.5000 0.7505 0.2503 1.0000\n Mg Mg14 1.0000 0.5000 0.7505 0.7497 1.0000\n Mg Mg15 1.0000 0.2480 0.0000 0.2503 1.0000\n Mg Mg16 1.0000 0.2480 0.0000 0.7497 1.0000\n Mg Mg17 1.0000 0.2495 0.5040 0.2472 1.0000\n Mg Mg18 1.0000 0.2495 0.5000 0.7497 1.0000\n Mg Mg19 1.0000 0.7520 0.0000 0.2503 1.0000\n Mg Mg20 1.0000 0.7520 0.0000 0.7497 1.0000\n Mg Mg21 1.0000 0.7505 0.5040 0.2472 1.0000\n Mg Mg22 1.0000 0.7505 0.5000 0.7497 1.0000\n Mg Mg23 1.0000 0.2502 0.2502 0.0000 1.0000\n Mg Mg24 1.0000 0.2510 0.2510 0.5000 1.0000\n Mg Mg25 1.0000 0.2502 0.7498 0.0000 1.0000\n Mg Mg26 1.0000 0.2510 0.7490 0.5000 1.0000\n Mg Mg27 1.0000 0.7498 0.2502 0.0000 1.0000\n Mg Mg28 1.0000 0.7490 0.2510 0.5000 1.0000\n Mg Mg29 1.0000 0.7498 0.7498 0.0000 1.0000\n Mg Mg30 1.0000 0.7490 0.7490 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2444 0.0000 0.0000 1.0000\n O O2 1.0000 0.2619 0.0000 0.5000 1.0000\n O O3 1.0000 0.2493 0.5000 0.0000 1.0000\n O O4 1.0000 0.2515 0.5000 0.5000 1.0000\n O O5 1.0000 0.7556 0.0000 0.0000 1.0000\n O O6 1.0000 0.7381 0.0000 0.5000 1.0000\n O O7 1.0000 0.7507 0.5000 0.0000 1.0000\n O O8 1.0000 0.7485 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2504 1.0000\n O O10 1.0000 0.2495 0.2495 0.7496 1.0000\n O O11 1.0000 0.2495 0.7505 0.2504 1.0000\n O O12 1.0000 0.2495 0.7505 0.7496 1.0000\n O O13 1.0000 0.7505 0.2495 0.2504 1.0000\n O O14 1.0000 0.7505 0.2495 0.7496 1.0000\n O O15 1.0000 0.7505 0.7505 0.2504 1.0000\n O O16 1.0000 0.7505 0.7505 0.7496 1.0000\n O O17 1.0000 0.0000 0.0000 0.2035 1.0000\n O O18 1.0000 0.0000 0.0000 0.7965 1.0000\n O O19 1.0000 0.0000 0.5000 0.2462 1.0000\n O O20 1.0000 0.0000 0.5000 0.7538 1.0000\n O O21 1.0000 0.5000 0.0000 0.2462 1.0000\n O O22 1.0000 0.5000 0.0000 0.7538 1.0000\n O O23 1.0000 0.5000 0.5000 0.2487 1.0000\n O O24 1.0000 0.5000 0.5000 0.7513 1.0000\n O O25 1.0000 0.0000 0.2444 0.0000 1.0000\n O O26 1.0000 0.0000 0.2619 0.5000 1.0000\n O O27 1.0000 0.0000 0.7556 0.0000 1.0000\n O O28 1.0000 0.0000 0.7381 0.5000 1.0000\n O O29 1.0000 0.5000 0.2493 0.0000 1.0000\n O O30 1.0000 0.5000 0.2515 0.5000 1.0000\n O O31 1.0000 0.5000 0.7507 0.0000 1.0000\n O O32 1.0000 0.5000 0.7485 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c956855d-7de2-4a47-a26c-e9a6b32e2caa", "mp_id": "mp-1038590", "action_prompt": "Rotate all surrounding atoms within 2.6522 angstrom of the center atom at index 53 by 73.4556 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg30NbCO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30NbCO32\n_chemical_formula_sum 'Mg30 Nb1 C1 O32'\n_cell_volume 631.9731\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.0000 0.5000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2615 0.2615 0.0000 1\n Mg Mg7 1 0.7385 0.2615 0.0000 1\n Mg Mg8 1 0.2615 0.7385 0.0000 1\n Mg Mg9 1 0.7385 0.7385 0.0000 1\n Mg Mg10 1 0.2519 0.2519 0.5000 1\n Mg Mg11 1 0.7481 0.2519 0.5000 1\n Mg Mg12 1 0.2519 0.7481 0.5000 1\n Mg Mg13 1 0.7481 0.7481 0.5000 1\n Mg Mg14 1 0.2548 0.0000 0.2538 1\n Mg Mg15 1 0.7452 0.0000 0.2538 1\n Mg Mg16 1 0.2527 0.5000 0.2465 1\n Mg Mg17 1 0.7473 0.5000 0.2465 1\n Mg Mg18 1 0.2548 0.0000 0.7462 1\n Mg Mg19 1 0.7452 0.0000 0.7462 1\n Mg Mg20 1 0.2527 0.5000 0.7535 1\n Mg Mg21 1 0.7473 0.5000 0.7535 1\n Mg Mg22 1 0.0000 0.2548 0.2538 1\n Mg Mg23 1 0.5000 0.2527 0.2465 1\n Mg Mg24 1 0.0000 0.7452 0.2538 1\n Mg Mg25 1 0.5000 0.7473 0.2465 1\n Mg Mg26 1 0.0000 0.2548 0.7462 1\n Mg Mg27 1 0.5000 0.2527 0.7535 1\n Mg Mg28 1 0.0000 0.7452 0.7462 1\n Mg Mg29 1 0.5000 0.7473 0.7535 1\n Nb Nb30 1 0.0000 0.0000 0.0000 1\n C C31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2570 1\n O O33 1 0.5000 0.0000 0.2536 1\n O O34 1 0.0000 0.5000 0.2536 1\n O O35 1 0.5000 0.5000 0.2560 1\n O O36 1 0.0000 0.0000 0.7430 1\n O O37 1 0.5000 0.0000 0.7464 1\n O O38 1 0.0000 0.5000 0.7464 1\n O O39 1 0.5000 0.5000 0.7440 1\n O O40 1 0.2498 0.2498 0.2488 1\n O O41 1 0.7502 0.2498 0.2488 1\n O O42 1 0.2498 0.7502 0.2488 1\n O O43 1 0.7502 0.7502 0.2488 1\n O O44 1 0.2498 0.2498 0.7512 1\n O O45 1 0.7502 0.2498 0.7512 1\n O O46 1 0.2498 0.7502 0.7512 1\n O O47 1 0.7502 0.7502 0.7512 1\n O O48 1 0.2469 0.0000 0.0000 1\n O O49 1 0.7531 0.0000 0.0000 1\n O O50 1 0.2267 0.5000 0.0000 1\n O O51 1 0.7733 0.5000 0.0000 1\n O O52 1 0.2500 0.0000 0.5000 1\n O O53 1 0.7500 0.0000 0.5000 1\n O O54 1 0.2499 0.5000 0.5000 1\n O O55 1 0.7501 0.5000 0.5000 1\n O O56 1 0.0000 0.2469 0.0000 1\n O O57 1 0.5000 0.2267 0.0000 1\n O O58 1 0.0000 0.7531 0.0000 1\n O O59 1 0.5000 0.7733 0.0000 1\n O O60 1 0.0000 0.2500 0.5000 1\n O O61 1 0.5000 0.2499 0.5000 1\n O O62 1 0.0000 0.7500 0.5000 1\n O O63 1 0.5000 0.7501 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg30NbCO32\n_chemical_formula_sum \"Mg30 Nb1 C1 O32\"\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.5365 0.7190 0.5000 1.0000\n Mg Mg4 1.0000 0.6788 0.2397 0.5000 1.0000\n Mg Mg5 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2615 0.2615 0.0000 1.0000\n Mg Mg8 1.0000 0.7385 0.2615 0.0000 1.0000\n Mg Mg9 1.0000 0.2615 0.7385 0.0000 1.0000\n Mg Mg10 1.0000 0.7385 0.7385 0.0000 1.0000\n Mg Mg11 1.0000 0.2519 0.2519 0.5000 1.0000\n Mg Mg12 1.0000 0.9910 0.0736 0.5000 1.0000\n Mg Mg13 1.0000 0.2519 0.7481 0.5000 1.0000\n Mg Mg14 1.0000 0.4666 0.2149 0.5000 1.0000\n Mg Mg15 1.0000 0.2548 0.0000 0.2538 1.0000\n Mg Mg16 1.0000 0.7487 0.0046 0.2538 1.0000\n Mg Mg17 1.0000 0.2527 0.5000 0.2465 1.0000\n Mg Mg18 1.0000 0.7473 0.5000 0.2465 1.0000\n Mg Mg19 1.0000 0.2548 0.0000 0.7462 1.0000\n Mg Mg20 1.0000 0.7487 0.0046 0.7462 1.0000\n Mg Mg21 1.0000 0.2527 0.5000 0.7535 1.0000\n Mg Mg22 1.0000 0.7473 0.5000 0.7535 1.0000\n Mg Mg23 1.0000 0.0000 0.2548 0.2538 1.0000\n Mg Mg24 1.0000 0.5000 0.2527 0.2465 1.0000\n Mg Mg25 1.0000 0.0000 0.7452 0.2538 1.0000\n Mg Mg26 1.0000 0.5000 0.7473 0.2465 1.0000\n Mg Mg27 1.0000 0.0000 0.2548 0.7462 1.0000\n Mg Mg28 1.0000 0.5000 0.2527 0.7535 1.0000\n Mg Mg29 1.0000 0.0000 0.7452 0.7462 1.0000\n Mg Mg30 1.0000 0.5000 0.7473 0.7535 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2570 1.0000\n O O2 1.0000 0.5000 0.0000 0.2536 1.0000\n O O3 1.0000 0.0000 0.5000 0.2536 1.0000\n O O4 1.0000 0.5000 0.5000 0.2560 1.0000\n O O5 1.0000 0.0000 0.0000 0.7430 1.0000\n O O6 1.0000 0.5000 0.0000 0.7464 1.0000\n O O7 1.0000 0.0000 0.5000 0.7464 1.0000\n O O8 1.0000 0.5000 0.5000 0.7440 1.0000\n O O9 1.0000 0.2498 0.2498 0.2488 1.0000\n O O10 1.0000 0.7502 0.2498 0.2488 1.0000\n O O11 1.0000 0.2498 0.7502 0.2488 1.0000\n O O12 1.0000 0.7502 0.7502 0.2488 1.0000\n O O13 1.0000 0.2498 0.2498 0.7512 1.0000\n O O14 1.0000 0.7502 0.2498 0.7512 1.0000\n O O15 1.0000 0.2498 0.7502 0.7512 1.0000\n O O16 1.0000 0.7502 0.7502 0.7512 1.0000\n O O17 1.0000 0.2469 0.0000 0.0000 1.0000\n O O18 1.0000 0.7531 0.0000 0.0000 1.0000\n O O19 1.0000 0.2267 0.5000 0.0000 1.0000\n O O20 1.0000 0.7733 0.5000 0.0000 1.0000\n O O21 1.0000 0.2500 0.0000 0.5000 1.0000\n O O22 1.0000 0.7500 0.0000 0.5000 1.0000\n O O23 1.0000 0.2499 0.5000 0.5000 1.0000\n O O24 1.0000 0.7501 0.5000 0.5000 1.0000\n O O25 1.0000 0.0000 0.2469 0.0000 1.0000\n O O26 1.0000 0.5000 0.2267 0.0000 1.0000\n O O27 1.0000 0.0000 0.7531 0.0000 1.0000\n O O28 1.0000 0.5000 0.7733 0.0000 1.0000\n O O29 1.0000 0.0000 0.2500 0.5000 1.0000\n O O30 1.0000 0.5000 0.2499 0.5000 1.0000\n O O31 1.0000 0.0000 0.7500 0.5000 1.0000\n O O32 1.0000 0.5000 0.7501 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1a3f960e-9ce6-4264-9821-8b400409759b", "mp_id": "mp-1038638", "action_prompt": "Rotate all surrounding atoms within 3.6182 angstrom of the center atom at index 61 by 136.8576 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg30CrBiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30CrBiO32\n_chemical_formula_sum 'Mg30 Cr1 Bi1 O32'\n_cell_volume 646.3884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2412 0.2412 0.0000 1\n Mg Mg7 1 0.2412 0.7588 0.0000 1\n Mg Mg8 1 0.7588 0.2412 0.0000 1\n Mg Mg9 1 0.7588 0.7588 0.0000 1\n Mg Mg10 1 0.2481 0.2481 0.5000 1\n Mg Mg11 1 0.2481 0.7519 0.5000 1\n Mg Mg12 1 0.7519 0.2481 0.5000 1\n Mg Mg13 1 0.7519 0.7519 0.5000 1\n Mg Mg14 1 0.0000 0.2480 0.2507 1\n Mg Mg15 1 0.0000 0.7520 0.2507 1\n Mg Mg16 1 0.5000 0.2415 0.2575 1\n Mg Mg17 1 0.5000 0.7585 0.2575 1\n Mg Mg18 1 0.0000 0.2480 0.7493 1\n Mg Mg19 1 0.0000 0.7520 0.7493 1\n Mg Mg20 1 0.5000 0.2415 0.7425 1\n Mg Mg21 1 0.5000 0.7585 0.7425 1\n Mg Mg22 1 0.2480 0.0000 0.2507 1\n Mg Mg23 1 0.2415 0.5000 0.2575 1\n Mg Mg24 1 0.7520 0.0000 0.2507 1\n Mg Mg25 1 0.7585 0.5000 0.2575 1\n Mg Mg26 1 0.2480 0.0000 0.7493 1\n Mg Mg27 1 0.2415 0.5000 0.7425 1\n Mg Mg28 1 0.7520 0.0000 0.7493 1\n Mg Mg29 1 0.7585 0.5000 0.7425 1\n Cr Cr30 1 0.0000 0.0000 0.0000 1\n Bi Bi31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2664 1\n O O33 1 0.0000 0.5000 0.2544 1\n O O34 1 0.5000 0.0000 0.2544 1\n O O35 1 0.5000 0.5000 0.2663 1\n O O36 1 0.0000 0.0000 0.7336 1\n O O37 1 0.0000 0.5000 0.7456 1\n O O38 1 0.5000 0.0000 0.7456 1\n O O39 1 0.5000 0.5000 0.7337 1\n O O40 1 0.2508 0.2508 0.2490 1\n O O41 1 0.2508 0.7492 0.2490 1\n O O42 1 0.7492 0.2508 0.2490 1\n O O43 1 0.7492 0.7492 0.2490 1\n O O44 1 0.2508 0.2508 0.7510 1\n O O45 1 0.2508 0.7492 0.7510 1\n O O46 1 0.7492 0.2508 0.7510 1\n O O47 1 0.7492 0.7492 0.7510 1\n O O48 1 0.0000 0.2634 0.0000 1\n O O49 1 0.0000 0.7366 0.0000 1\n O O50 1 0.5000 0.2351 0.0000 1\n O O51 1 0.5000 0.7649 0.0000 1\n O O52 1 0.0000 0.2519 0.5000 1\n O O53 1 0.0000 0.7481 0.5000 1\n O O54 1 0.5000 0.2498 0.5000 1\n O O55 1 0.5000 0.7502 0.5000 1\n O O56 1 0.2634 0.0000 0.0000 1\n O O57 1 0.2351 0.5000 0.0000 1\n O O58 1 0.7366 0.0000 0.0000 1\n O O59 1 0.7649 0.5000 0.0000 1\n O O60 1 0.2519 0.0000 0.5000 1\n O O61 1 0.2498 0.5000 0.5000 1\n O O62 1 0.7481 0.0000 0.5000 1\n O O63 1 0.7502 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg30CrBiO32\n_chemical_formula_sum \"Mg30 Cr1 Bi1 O32\"\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2412 0.2412 0.0000 1.0000\n Mg Mg8 1.0000 0.2412 0.7588 0.0000 1.0000\n Mg Mg9 1.0000 0.7588 0.2412 0.0000 1.0000\n Mg Mg10 1.0000 0.7588 0.7588 0.0000 1.0000\n Mg Mg11 1.0000 0.2481 0.6838 0.3279 1.0000\n Mg Mg12 1.0000 0.2481 0.3162 0.6721 1.0000\n Mg Mg13 1.0000 0.7519 0.2481 0.5000 1.0000\n Mg Mg14 1.0000 0.7519 0.7519 0.5000 1.0000\n Mg Mg15 1.0000 0.0000 0.2480 0.2507 1.0000\n Mg Mg16 1.0000 0.0000 0.7520 0.2507 1.0000\n Mg Mg17 1.0000 0.5000 0.2415 0.2575 1.0000\n Mg Mg18 1.0000 0.5000 0.7585 0.2575 1.0000\n Mg Mg19 1.0000 0.0000 0.2480 0.7493 1.0000\n Mg Mg20 1.0000 0.0000 0.7520 0.7493 1.0000\n Mg Mg21 1.0000 0.5000 0.2415 0.7425 1.0000\n Mg Mg22 1.0000 0.5000 0.7585 0.7425 1.0000\n Mg Mg23 1.0000 0.2480 0.0000 0.2507 1.0000\n Mg Mg24 1.0000 0.2415 0.6659 0.6769 1.0000\n Mg Mg25 1.0000 0.7520 0.0000 0.2507 1.0000\n Mg Mg26 1.0000 0.7585 0.5000 0.2575 1.0000\n Mg Mg27 1.0000 0.2480 0.0000 0.7493 1.0000\n Mg Mg28 1.0000 0.2415 0.3341 0.3231 1.0000\n Mg Mg29 1.0000 0.7520 0.0000 0.7493 1.0000\n Mg Mg30 1.0000 0.7585 0.5000 0.7425 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2664 1.0000\n O O2 1.0000 0.0000 0.6681 0.6792 1.0000\n O O3 1.0000 0.5000 0.0000 0.2544 1.0000\n O O4 1.0000 0.5000 0.6599 0.6705 1.0000\n O O5 1.0000 0.0000 0.0000 0.7336 1.0000\n O O6 1.0000 0.0000 0.3319 0.3208 1.0000\n O O7 1.0000 0.5000 0.0000 0.7456 1.0000\n O O8 1.0000 0.5000 0.3401 0.3295 1.0000\n O O9 1.0000 0.2508 0.8536 0.5129 1.0000\n O O10 1.0000 0.2508 0.4900 0.8534 1.0000\n O O11 1.0000 0.7492 0.2508 0.2490 1.0000\n O O12 1.0000 0.7492 0.7492 0.2490 1.0000\n O O13 1.0000 0.2508 0.5100 0.1466 1.0000\n O O14 1.0000 0.2508 0.1464 0.4871 1.0000\n O O15 1.0000 0.7492 0.2508 0.7510 1.0000\n O O16 1.0000 0.7492 0.7492 0.7510 1.0000\n O O17 1.0000 0.0000 0.2634 0.0000 1.0000\n O O18 1.0000 0.0000 0.7366 0.0000 1.0000\n O O19 1.0000 0.5000 0.2351 0.0000 1.0000\n O O20 1.0000 0.5000 0.7649 0.0000 1.0000\n O O21 1.0000 0.0000 0.6810 0.3305 1.0000\n O O22 1.0000 0.0000 0.3190 0.6695 1.0000\n O O23 1.0000 0.5000 0.6826 0.3290 1.0000\n O O24 1.0000 0.5000 0.3174 0.6710 1.0000\n O O25 1.0000 0.2634 0.0000 0.0000 1.0000\n O O26 1.0000 0.2351 0.5000 0.0000 1.0000\n O O27 1.0000 0.7366 0.0000 0.0000 1.0000\n O O28 1.0000 0.7649 0.5000 0.0000 1.0000\n O O29 1.0000 0.2519 0.0000 0.5000 1.0000\n O O30 1.0000 0.2498 0.5000 0.5000 1.0000\n O O31 1.0000 0.7481 0.0000 0.5000 1.0000\n O O32 1.0000 0.7502 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "65cdf708-6220-4d74-951a-fa8a78f0ee37", "mp_id": "mp-1039951", "action_prompt": "Rotate all surrounding atoms within 3.8837 angstrom of the center atom at index 7 by 225.2856 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbCeMg30O32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCeMg30O32\n_chemical_formula_sum 'Rb1 Ce1 Mg30 O32'\n_cell_volume 664.3186\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.0000 0.5000 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.0000 0.5000 1\n Mg Mg6 1 0.5000 0.5000 0.0000 1\n Mg Mg7 1 0.5000 0.5000 0.5000 1\n Mg Mg8 1 0.0000 0.2621 0.2563 1\n Mg Mg9 1 0.0000 0.2621 0.7437 1\n Mg Mg10 1 0.0000 0.7379 0.2563 1\n Mg Mg11 1 0.0000 0.7379 0.7437 1\n Mg Mg12 1 0.5000 0.2513 0.2515 1\n Mg Mg13 1 0.5000 0.2513 0.7485 1\n Mg Mg14 1 0.5000 0.7487 0.2515 1\n Mg Mg15 1 0.5000 0.7487 0.7485 1\n Mg Mg16 1 0.2621 0.0000 0.2563 1\n Mg Mg17 1 0.2621 0.0000 0.7437 1\n Mg Mg18 1 0.2513 0.5000 0.2515 1\n Mg Mg19 1 0.2513 0.5000 0.7485 1\n Mg Mg20 1 0.7379 0.0000 0.2563 1\n Mg Mg21 1 0.7379 0.0000 0.7437 1\n Mg Mg22 1 0.7487 0.5000 0.2515 1\n Mg Mg23 1 0.7487 0.5000 0.7485 1\n Mg Mg24 1 0.2578 0.2578 0.0000 1\n Mg Mg25 1 0.2540 0.2540 0.5000 1\n Mg Mg26 1 0.2578 0.7422 0.0000 1\n Mg Mg27 1 0.2540 0.7460 0.5000 1\n Mg Mg28 1 0.7422 0.2578 0.0000 1\n Mg Mg29 1 0.7460 0.2540 0.5000 1\n Mg Mg30 1 0.7422 0.7422 0.0000 1\n Mg Mg31 1 0.7460 0.7460 0.5000 1\n O O32 1 0.2678 0.0000 0.0000 1\n O O33 1 0.2800 0.0000 0.5000 1\n O O34 1 0.2537 0.5000 0.0000 1\n O O35 1 0.2559 0.5000 0.5000 1\n O O36 1 0.7322 0.0000 0.0000 1\n O O37 1 0.7200 0.0000 0.5000 1\n O O38 1 0.7463 0.5000 0.0000 1\n O O39 1 0.7441 0.5000 0.5000 1\n O O40 1 0.2491 0.2491 0.2497 1\n O O41 1 0.2491 0.2491 0.7503 1\n O O42 1 0.2491 0.7509 0.2497 1\n O O43 1 0.2491 0.7509 0.7503 1\n O O44 1 0.7509 0.2491 0.2497 1\n O O45 1 0.7509 0.2491 0.7503 1\n O O46 1 0.7509 0.7509 0.2497 1\n O O47 1 0.7509 0.7509 0.7503 1\n O O48 1 0.0000 0.0000 0.2384 1\n O O49 1 0.0000 0.0000 0.7616 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2483 1\n O O55 1 0.5000 0.5000 0.7517 1\n O O56 1 0.0000 0.2678 0.0000 1\n O O57 1 0.0000 0.2800 0.5000 1\n O O58 1 0.0000 0.7322 0.0000 1\n O O59 1 0.0000 0.7200 0.5000 1\n O O60 1 0.5000 0.2537 0.0000 1\n O O61 1 0.5000 0.2559 0.5000 1\n O O62 1 0.5000 0.7463 0.0000 1\n O O63 1 0.5000 0.7441 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural RbCeMg30O32\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O32\"\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2621 0.2563 1.0000\n Mg Mg8 1.0000 0.0000 0.2621 0.7437 1.0000\n Mg Mg9 1.0000 0.0000 0.7379 0.2563 1.0000\n Mg Mg10 1.0000 0.0000 0.7379 0.7437 1.0000\n Mg Mg11 1.0000 0.6784 0.2513 0.6749 1.0000\n Mg Mg12 1.0000 0.3216 0.2513 0.3251 1.0000\n Mg Mg13 1.0000 0.6784 0.7487 0.6749 1.0000\n Mg Mg14 1.0000 0.3216 0.7487 0.3251 1.0000\n Mg Mg15 1.0000 0.2621 0.0000 0.2563 1.0000\n Mg Mg16 1.0000 0.2621 0.0000 0.7437 1.0000\n Mg Mg17 1.0000 0.8533 0.5000 0.4999 1.0000\n Mg Mg18 1.0000 0.4966 0.5000 0.1502 1.0000\n Mg Mg19 1.0000 0.7379 0.0000 0.2563 1.0000\n Mg Mg20 1.0000 0.7379 0.0000 0.7437 1.0000\n Mg Mg21 1.0000 0.5034 0.5000 0.8498 1.0000\n Mg Mg22 1.0000 0.1467 0.5000 0.5001 1.0000\n Mg Mg23 1.0000 0.2578 0.2578 0.0000 1.0000\n Mg Mg24 1.0000 0.6731 0.2540 0.3269 1.0000\n Mg Mg25 1.0000 0.2578 0.7422 0.0000 1.0000\n Mg Mg26 1.0000 0.6731 0.7460 0.3269 1.0000\n Mg Mg27 1.0000 0.7422 0.2578 0.0000 1.0000\n Mg Mg28 1.0000 0.3269 0.2540 0.6731 1.0000\n Mg Mg29 1.0000 0.7422 0.7422 0.0000 1.0000\n Mg Mg30 1.0000 0.3269 0.7460 0.6731 1.0000\n O O1 1.0000 0.2678 0.0000 0.0000 1.0000\n O O2 1.0000 0.2800 0.0000 0.5000 1.0000\n O O3 1.0000 0.2537 0.5000 0.0000 1.0000\n O O4 1.0000 0.6717 0.5000 0.3283 1.0000\n O O5 1.0000 0.7322 0.0000 0.0000 1.0000\n O O6 1.0000 0.7200 0.0000 0.5000 1.0000\n O O7 1.0000 0.7463 0.5000 0.0000 1.0000\n O O8 1.0000 0.3283 0.5000 0.6717 1.0000\n O O9 1.0000 0.8562 0.2491 0.4996 1.0000\n O O10 1.0000 0.4969 0.2491 0.1474 1.0000\n O O11 1.0000 0.8562 0.7509 0.4996 1.0000\n O O12 1.0000 0.4969 0.7509 0.1474 1.0000\n O O13 1.0000 0.5031 0.2491 0.8526 1.0000\n O O14 1.0000 0.1438 0.2491 0.5004 1.0000\n O O15 1.0000 0.5031 0.7509 0.8526 1.0000\n O O16 1.0000 0.1438 0.7509 0.5004 1.0000\n O O17 1.0000 0.0000 0.0000 0.2384 1.0000\n O O18 1.0000 0.0000 0.0000 0.7616 1.0000\n O O19 1.0000 0.0000 0.5000 0.2462 1.0000\n O O20 1.0000 0.0000 0.5000 0.7538 1.0000\n O O21 1.0000 0.5000 0.0000 0.2462 1.0000\n O O22 1.0000 0.5000 0.0000 0.7538 1.0000\n O O23 1.0000 0.6807 0.5000 0.6771 1.0000\n O O24 1.0000 0.3193 0.5000 0.3229 1.0000\n O O25 1.0000 0.0000 0.2678 0.0000 1.0000\n O O26 1.0000 0.0000 0.2800 0.5000 1.0000\n O O27 1.0000 0.0000 0.7322 0.0000 1.0000\n O O28 1.0000 0.0000 0.7200 0.5000 1.0000\n O O29 1.0000 0.5000 0.2537 0.0000 1.0000\n O O30 1.0000 0.5000 0.2559 0.5000 1.0000\n O O31 1.0000 0.5000 0.7463 0.0000 1.0000\n O O32 1.0000 0.5000 0.7441 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e7018f1a-a555-4bcf-a274-46338af62e83", "mp_id": "mp-1040370", "action_prompt": "Rotate all surrounding atoms within 3.8678 angstrom of the center atom at index 57 by 276.4603 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrMg30TiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg30TiO32\n_chemical_formula_sum 'Sr1 Mg30 Ti1 O32'\n_cell_volume 641.2863\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.0000 0.5000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.0000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Mg Mg6 1 0.5000 0.5000 0.5000 1\n Mg Mg7 1 0.0000 0.2574 0.2465 1\n Mg Mg8 1 0.0000 0.2574 0.7535 1\n Mg Mg9 1 0.0000 0.7426 0.2465 1\n Mg Mg10 1 0.0000 0.7426 0.7535 1\n Mg Mg11 1 0.5000 0.2510 0.2494 1\n Mg Mg12 1 0.5000 0.2510 0.7506 1\n Mg Mg13 1 0.5000 0.7490 0.2494 1\n Mg Mg14 1 0.5000 0.7490 0.7506 1\n Mg Mg15 1 0.2574 0.0000 0.2465 1\n Mg Mg16 1 0.2574 0.0000 0.7535 1\n Mg Mg17 1 0.2510 0.5000 0.2494 1\n Mg Mg18 1 0.2510 0.5000 0.7506 1\n Mg Mg19 1 0.7426 -0.0000 0.2465 1\n Mg Mg20 1 0.7426 0.0000 0.7535 1\n Mg Mg21 1 0.7490 0.5000 0.2494 1\n Mg Mg22 1 0.7490 0.5000 0.7506 1\n Mg Mg23 1 0.2509 0.2509 0.0000 1\n Mg Mg24 1 0.2553 0.2553 0.5000 1\n Mg Mg25 1 0.2509 0.7491 0.0000 1\n Mg Mg26 1 0.2553 0.7447 0.5000 1\n Mg Mg27 1 0.7491 0.2509 0.0000 1\n Mg Mg28 1 0.7447 0.2553 0.5000 1\n Mg Mg29 1 0.7491 0.7491 0.0000 1\n Mg Mg30 1 0.7447 0.7447 0.5000 1\n Ti Ti31 1 0.0000 0.0000 0.0000 1\n O O32 1 0.2571 -0.0000 0.0000 1\n O O33 1 0.2705 0.0000 0.5000 1\n O O34 1 0.2513 0.5000 0.0000 1\n O O35 1 0.2540 0.5000 0.5000 1\n O O36 1 0.7429 0.0000 0.0000 1\n O O37 1 0.7295 -0.0000 0.5000 1\n O O38 1 0.7487 0.5000 0.0000 1\n O O39 1 0.7460 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2501 1\n O O41 1 0.2495 0.2495 0.7499 1\n O O42 1 0.2495 0.7505 0.2501 1\n O O43 1 0.2495 0.7505 0.7499 1\n O O44 1 0.7505 0.2495 0.2501 1\n O O45 1 0.7505 0.2495 0.7499 1\n O O46 1 0.7505 0.7505 0.2501 1\n O O47 1 0.7505 0.7505 0.7499 1\n O O48 1 0.0000 -0.0000 0.2327 1\n O O49 1 0.0000 -0.0000 0.7673 1\n O O50 1 0.0000 0.5000 0.2463 1\n O O51 1 0.0000 0.5000 0.7537 1\n O O52 1 0.5000 0.0000 0.2463 1\n O O53 1 0.5000 0.0000 0.7537 1\n O O54 1 0.5000 0.5000 0.2491 1\n O O55 1 0.5000 0.5000 0.7509 1\n O O56 1 0.0000 0.2571 0.0000 1\n O O57 1 0.0000 0.2705 0.5000 1\n O O58 1 0.0000 0.7429 0.0000 1\n O O59 1 0.0000 0.7295 0.5000 1\n O O60 1 0.5000 0.2513 0.0000 1\n O O61 1 0.5000 0.2540 0.5000 1\n O O62 1 0.5000 0.7487 0.0000 1\n O O63 1 0.5000 0.7460 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural SrMg30TiO32\n_chemical_formula_sum \"Sr1 Mg30 Ti1 O32\"\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2519 0.2574 0.4715 1.0000\n Mg Mg8 1.0000 0.7481 0.2574 0.5285 1.0000\n Mg Mg9 1.0000 0.0000 0.7426 0.2465 1.0000\n Mg Mg10 1.0000 0.0000 0.7426 0.7535 1.0000\n Mg Mg11 1.0000 0.5000 0.2510 0.2494 1.0000\n Mg Mg12 1.0000 0.5000 0.2510 0.7506 1.0000\n Mg Mg13 1.0000 0.5000 0.7490 0.2494 1.0000\n Mg Mg14 1.0000 0.5000 0.7490 0.7506 1.0000\n Mg Mg15 1.0000 0.2574 0.0000 0.2465 1.0000\n Mg Mg16 1.0000 0.2574 0.0000 0.7535 1.0000\n Mg Mg17 1.0000 0.2772 0.5000 0.7211 1.0000\n Mg Mg18 1.0000 0.7792 0.5000 0.7775 1.0000\n Mg Mg19 1.0000 0.7426 0.0000 0.2465 1.0000\n Mg Mg20 1.0000 0.7426 0.0000 0.7535 1.0000\n Mg Mg21 1.0000 0.3333 0.5000 0.2160 1.0000\n Mg Mg22 1.0000 0.8353 0.5000 0.2724 1.0000\n Mg Mg23 1.0000 0.2509 0.2509 0.0000 1.0000\n Mg Mg24 1.0000 0.0287 0.2553 0.7537 1.0000\n Mg Mg25 1.0000 0.2509 0.7491 0.0000 1.0000\n Mg Mg26 1.0000 0.2553 0.7447 0.5000 1.0000\n Mg Mg27 1.0000 0.7491 0.2509 0.0000 1.0000\n Mg Mg28 1.0000 0.0838 0.2553 0.2398 1.0000\n Mg Mg29 1.0000 0.7491 0.7491 0.0000 1.0000\n Mg Mg30 1.0000 0.7447 0.7447 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2571 0.0000 0.0000 1.0000\n O O2 1.0000 0.0304 0.0000 0.7687 1.0000\n O O3 1.0000 0.2513 0.5000 0.0000 1.0000\n O O4 1.0000 0.0286 0.5000 0.7523 1.0000\n O O5 1.0000 0.7429 0.0000 0.0000 1.0000\n O O6 1.0000 0.0821 0.0000 0.2248 1.0000\n O O7 1.0000 0.7487 0.5000 0.0000 1.0000\n O O8 1.0000 0.0839 0.5000 0.2412 1.0000\n O O9 1.0000 0.2764 0.2495 0.7198 1.0000\n O O10 1.0000 0.7797 0.2495 0.7760 1.0000\n O O11 1.0000 0.2495 0.7505 0.2501 1.0000\n O O12 1.0000 0.2495 0.7505 0.7499 1.0000\n O O13 1.0000 0.3328 0.2495 0.2175 1.0000\n O O14 1.0000 0.8361 0.2495 0.2737 1.0000\n O O15 1.0000 0.7505 0.7505 0.2501 1.0000\n O O16 1.0000 0.7505 0.7505 0.7499 1.0000\n O O17 1.0000 0.2656 0.0000 0.4699 1.0000\n O O18 1.0000 0.7344 0.0000 0.5301 1.0000\n O O19 1.0000 0.2521 0.5000 0.4715 1.0000\n O O20 1.0000 0.7479 0.5000 0.5285 1.0000\n O O21 1.0000 0.5000 0.0000 0.2463 1.0000\n O O22 1.0000 0.5000 0.0000 0.7537 1.0000\n O O23 1.0000 0.5000 0.5000 0.2491 1.0000\n O O24 1.0000 0.5000 0.5000 0.7509 1.0000\n O O25 1.0000 0.0000 0.2571 0.0000 1.0000\n O O26 1.0000 0.0000 0.2705 0.5000 1.0000\n O O27 1.0000 0.0000 0.7429 0.0000 1.0000\n O O28 1.0000 0.0000 0.7295 0.5000 1.0000\n O O29 1.0000 0.5000 0.2513 0.0000 1.0000\n O O30 1.0000 0.5000 0.2540 0.5000 1.0000\n O O31 1.0000 0.5000 0.7487 0.0000 1.0000\n O O32 1.0000 0.5000 0.7460 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fed55800-af7f-4ec3-8372-57daaf765301", "mp_id": "mp-1041045", "action_prompt": "Rotate all surrounding atoms within 1.5852 angstrom of the center atom at index 18 by 164.0867 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2(PO4)2\n_chemical_formula_sum 'Mg4 Fe8 P8 O32'\n_cell_volume 625.1281\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1416 0.5592 0.1236 1\n Mg Mg1 1 0.4408 0.8584 0.3764 1\n Mg Mg2 1 0.5592 0.1416 0.6236 1\n Mg Mg3 1 0.8584 0.4408 0.8764 1\n Fe Fe4 1 0.3942 0.7962 0.0340 1\n Fe Fe5 1 0.2038 0.6058 0.4660 1\n Fe Fe6 1 0.6058 0.2038 0.9660 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n Fe Fe8 1 0.7962 0.3942 0.5340 1\n Fe Fe9 1 0.5748 0.4252 0.7500 1\n Fe Fe10 1 0.4252 0.5748 0.2500 1\n Fe Fe11 1 0.5000 0.0000 0.5000 1\n P P12 1 0.4874 0.9365 0.1442 1\n P P13 1 0.8201 0.2219 0.3888 1\n P P14 1 0.5126 0.0635 0.8558 1\n P P15 1 0.2219 0.8201 0.8888 1\n P P16 1 0.9365 0.4874 0.6442 1\n P P17 1 0.0635 0.5126 0.3558 1\n P P18 1 0.1799 0.7781 0.6112 1\n P P19 1 0.7781 0.1799 0.1112 1\n O O20 1 0.1998 0.2749 0.9005 1\n O O21 1 0.5734 0.2607 0.0806 1\n O O22 1 0.2749 0.1998 0.4005 1\n O O23 1 0.6466 0.1910 0.4589 1\n O O24 1 0.6747 0.7849 0.9275 1\n O O25 1 0.7627 0.3420 0.2898 1\n O O26 1 0.8090 0.3534 0.0411 1\n O O27 1 0.9295 0.1321 0.8953 1\n O O28 1 0.3534 0.8090 0.5411 1\n O O29 1 0.7393 0.4266 0.4194 1\n O O30 1 0.6045 0.1572 0.8559 1\n O O31 1 0.9712 0.4317 0.7388 1\n O O32 1 0.4266 0.7393 0.9194 1\n O O33 1 0.1321 0.9295 0.3953 1\n O O34 1 0.8002 0.7251 0.0995 1\n O O35 1 0.3955 0.8428 0.1441 1\n O O36 1 0.4317 0.9712 0.2388 1\n O O37 1 0.1910 0.6466 0.9589 1\n O O38 1 0.1572 0.6045 0.3559 1\n O O39 1 0.0288 0.5683 0.2612 1\n O O40 1 0.8679 0.0705 0.6047 1\n O O41 1 0.7849 0.6747 0.4275 1\n O O42 1 0.0705 0.8679 0.1047 1\n O O43 1 0.3420 0.7627 0.7898 1\n O O44 1 0.2607 0.5734 0.5806 1\n O O45 1 0.7251 0.8002 0.5995 1\n O O46 1 0.5683 0.0288 0.7612 1\n O O47 1 0.2151 0.3253 0.5725 1\n O O48 1 0.3253 0.2151 0.0725 1\n O O49 1 0.6580 0.2373 0.2102 1\n O O50 1 0.2373 0.6580 0.7102 1\n O O51 1 0.8428 0.3955 0.6441 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Fe8P8O32\n_chemical_formula_sum \"Mg4 Fe8 P8 O32\"\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1416 0.5592 0.1236 1.0000\n Mg Mg2 1.0000 0.4408 0.8584 0.3764 1.0000\n Mg Mg3 1.0000 0.5592 0.1416 0.6236 1.0000\n Mg Mg4 1.0000 0.8584 0.4408 0.8764 1.0000\n Fe Fe1 1.0000 0.3942 0.7962 0.0340 1.0000\n Fe Fe2 1.0000 0.2038 0.6058 0.4660 1.0000\n Fe Fe3 1.0000 0.6058 0.2038 0.9660 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe5 1.0000 0.7962 0.3942 0.5340 1.0000\n Fe Fe6 1.0000 0.5748 0.4252 0.7500 1.0000\n Fe Fe7 1.0000 0.4252 0.5748 0.2500 1.0000\n Fe Fe8 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.4874 0.9365 0.1442 1.0000\n P P2 1.0000 0.8201 0.2219 0.3888 1.0000\n P P3 1.0000 0.5126 0.0635 0.8558 1.0000\n P P4 1.0000 0.2219 0.8201 0.8888 1.0000\n P P5 1.0000 0.9365 0.4874 0.6442 1.0000\n P P6 1.0000 0.0635 0.5126 0.3558 1.0000\n P P7 1.0000 0.1799 0.7781 0.6112 1.0000\n P P8 1.0000 0.7781 0.1799 0.1112 1.0000\n O O1 1.0000 0.1998 0.2749 0.9005 1.0000\n O O2 1.0000 0.5734 0.2607 0.0806 1.0000\n O O3 1.0000 0.2749 0.1998 0.4005 1.0000\n O O4 1.0000 0.6466 0.1910 0.4589 1.0000\n O O5 1.0000 0.6747 0.7849 0.9275 1.0000\n O O6 1.0000 0.7627 0.3420 0.2898 1.0000\n O O7 1.0000 0.8090 0.3534 0.0411 1.0000\n O O8 1.0000 0.9295 0.1321 0.8953 1.0000\n O O9 1.0000 0.1359 0.7475 0.5411 1.0000\n O O10 1.0000 0.7393 0.4266 0.4194 1.0000\n O O11 1.0000 0.6045 0.1572 0.8559 1.0000\n O O12 1.0000 0.9712 0.4317 0.7388 1.0000\n O O13 1.0000 0.4266 0.7393 0.9194 1.0000\n O O14 1.0000 0.1321 0.9295 0.3953 1.0000\n O O15 1.0000 0.8002 0.7251 0.0995 1.0000\n O O16 1.0000 0.3955 0.8428 0.1441 1.0000\n O O17 1.0000 0.4317 0.9712 0.2388 1.0000\n O O18 1.0000 0.1910 0.6466 0.9589 1.0000\n O O19 1.0000 0.1572 0.6045 0.3559 1.0000\n O O20 1.0000 0.0288 0.5683 0.2612 1.0000\n O O21 1.0000 0.4549 0.4190 0.6047 1.0000\n O O22 1.0000 0.7849 0.6747 0.4275 1.0000\n O O23 1.0000 0.0705 0.8679 0.1047 1.0000\n O O24 1.0000 0.3420 0.7627 0.7898 1.0000\n O O25 1.0000 0.0497 0.0623 0.5806 1.0000\n O O26 1.0000 0.7251 0.8002 0.5995 1.0000\n O O27 1.0000 0.5683 0.0288 0.7612 1.0000\n O O28 1.0000 0.2151 0.3253 0.5725 1.0000\n O O29 1.0000 0.3253 0.2151 0.0725 1.0000\n O O30 1.0000 0.6580 0.2373 0.2102 1.0000\n O O31 1.0000 0.0382 0.7767 0.7102 1.0000\n O O32 1.0000 0.8428 0.3955 0.6441 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "775096b9-3a86-42e5-8596-dfb8a3b283d5", "mp_id": "mp-1041056", "action_prompt": "Rotate all surrounding atoms within 2.4318 angstrom of the center atom at index 44 by 47.4944 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCu2(TeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(TeO4)2\n_chemical_formula_sum 'Mg4 Cu8 Te8 O32'\n_cell_volume 737.0079\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1191 0.1559 0.0469 1\n Mg Mg1 1 0.8809 0.8441 0.9531 1\n Mg Mg2 1 0.8809 0.6559 0.4531 1\n Mg Mg3 1 0.1191 0.3441 0.5469 1\n Cu Cu4 1 0.7462 0.1828 0.8906 1\n Cu Cu5 1 0.3939 0.0743 0.6222 1\n Cu Cu6 1 0.6061 0.9257 0.3778 1\n Cu Cu7 1 0.2537 0.8172 0.1094 1\n Cu Cu8 1 0.7462 0.3172 0.3906 1\n Cu Cu9 1 0.3939 0.4257 0.1222 1\n Cu Cu10 1 0.2537 0.6828 0.6094 1\n Cu Cu11 1 0.6061 0.5743 0.8778 1\n Te Te12 1 0.0468 0.4454 0.8414 1\n Te Te13 1 0.0468 0.0546 0.3414 1\n Te Te14 1 0.6471 0.0976 0.1367 1\n Te Te15 1 0.9532 0.9454 0.6586 1\n Te Te16 1 0.3529 0.9024 0.8633 1\n Te Te17 1 0.3529 0.5976 0.3633 1\n Te Te18 1 0.6471 0.4024 0.6367 1\n Te Te19 1 0.9532 0.5546 0.1586 1\n O O20 1 0.0428 0.2492 0.4071 1\n O O21 1 0.6894 0.0141 0.6071 1\n O O22 1 0.1943 0.5579 0.4858 1\n O O23 1 0.8057 0.0579 0.0142 1\n O O24 1 0.0428 0.2508 0.9071 1\n O O25 1 0.9572 0.7508 0.5929 1\n O O26 1 0.0923 0.1279 0.6158 1\n O O27 1 0.5187 0.9062 0.1564 1\n O O28 1 0.5187 0.5938 0.6564 1\n O O29 1 0.2773 0.8848 0.6648 1\n O O30 1 0.7227 0.3848 0.8352 1\n O O31 1 0.4813 0.0938 0.8436 1\n O O32 1 0.9077 0.8721 0.3842 1\n O O33 1 0.9280 0.5552 0.2970 1\n O O34 1 0.4256 0.2859 0.5730 1\n O O35 1 0.4256 0.2141 0.0730 1\n O O36 1 0.0720 0.0552 0.2030 1\n O O37 1 0.4813 0.4062 0.3436 1\n O O38 1 0.0720 0.4448 0.7030 1\n O O39 1 0.8057 0.4421 0.5142 1\n O O40 1 0.6894 0.4859 0.1071 1\n O O41 1 0.7227 0.1152 0.3352 1\n O O42 1 0.9572 0.7492 0.0929 1\n O O43 1 0.0923 0.3721 0.1158 1\n O O44 1 0.1943 0.9421 0.9858 1\n O O45 1 0.5744 0.7859 0.9270 1\n O O46 1 0.3106 0.9859 0.3929 1\n O O47 1 0.3106 0.5141 0.8929 1\n O O48 1 0.9077 0.6279 0.8842 1\n O O49 1 0.5744 0.7141 0.4270 1\n O O50 1 0.2773 0.6152 0.1648 1\n O O51 1 0.9280 0.9448 0.7970 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu8Te8O32\n_chemical_formula_sum \"Mg4 Cu8 Te8 O32\"\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6694 0.1559 0.3650 1.0000\n Mg Mg2 1.0000 0.5978 0.8441 0.7257 1.0000\n Mg Mg3 1.0000 0.8809 0.6559 0.4531 1.0000\n Mg Mg4 1.0000 0.1191 0.3441 0.5469 1.0000\n Cu Cu1 1.0000 0.7462 0.1828 0.8906 1.0000\n Cu Cu2 1.0000 0.3939 0.0743 0.6222 1.0000\n Cu Cu3 1.0000 0.6061 0.9257 0.3778 1.0000\n Cu Cu4 1.0000 0.8568 0.8172 0.3615 1.0000\n Cu Cu5 1.0000 0.7462 0.3172 0.3906 1.0000\n Cu Cu6 1.0000 0.3939 0.4257 0.1222 1.0000\n Cu Cu7 1.0000 0.2537 0.6828 0.6094 1.0000\n Cu Cu8 1.0000 0.6061 0.5743 0.8778 1.0000\n Te Te1 1.0000 0.0468 0.4454 0.8414 1.0000\n Te Te2 1.0000 0.0468 0.0546 0.3414 1.0000\n Te Te3 1.0000 0.6471 0.0976 0.1367 1.0000\n Te Te4 1.0000 0.9532 0.9454 0.6586 1.0000\n Te Te5 1.0000 0.1069 0.9024 0.8466 1.0000\n Te Te6 1.0000 0.3529 0.5976 0.3633 1.0000\n Te Te7 1.0000 0.6471 0.4024 0.6367 1.0000\n Te Te8 1.0000 0.9532 0.5546 0.1586 1.0000\n O O1 1.0000 0.0428 0.2492 0.4071 1.0000\n O O2 1.0000 0.6894 0.0141 0.6071 1.0000\n O O3 1.0000 0.1943 0.5579 0.4858 1.0000\n O O4 1.0000 0.8057 0.0579 0.0142 1.0000\n O O5 1.0000 0.0428 0.2508 0.9071 1.0000\n O O6 1.0000 0.9572 0.7508 0.5929 1.0000\n O O7 1.0000 0.0923 0.1279 0.6158 1.0000\n O O8 1.0000 0.5187 0.9062 0.1564 1.0000\n O O9 1.0000 0.5187 0.5938 0.6564 1.0000\n O O10 1.0000 0.2773 0.8848 0.6648 1.0000\n O O11 1.0000 0.7227 0.3848 0.8352 1.0000\n O O12 1.0000 0.4813 0.0938 0.8436 1.0000\n O O13 1.0000 0.9077 0.8721 0.3842 1.0000\n O O14 1.0000 0.9280 0.5552 0.2970 1.0000\n O O15 1.0000 0.4256 0.2859 0.5730 1.0000\n O O16 1.0000 0.4256 0.2141 0.0730 1.0000\n O O17 1.0000 0.0720 0.0552 0.2030 1.0000\n O O18 1.0000 0.4813 0.4062 0.3436 1.0000\n O O19 1.0000 0.0720 0.4448 0.7030 1.0000\n O O20 1.0000 0.8057 0.4421 0.5142 1.0000\n O O21 1.0000 0.6894 0.4859 0.1071 1.0000\n O O22 1.0000 0.7227 0.1152 0.3352 1.0000\n O O23 1.0000 0.9572 0.7492 0.0929 1.0000\n O O24 1.0000 0.0923 0.3721 0.1158 1.0000\n O O25 1.0000 0.1943 0.9421 0.9858 1.0000\n O O26 1.0000 0.5744 0.7859 0.9270 1.0000\n O O27 1.0000 0.3106 0.9859 0.3929 1.0000\n O O28 1.0000 0.3106 0.5141 0.8929 1.0000\n O O29 1.0000 0.9077 0.6279 0.8842 1.0000\n O O30 1.0000 0.5744 0.7141 0.4270 1.0000\n O O31 1.0000 0.2773 0.6152 0.1648 1.0000\n O O32 1.0000 0.9280 0.9448 0.7970 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f9635328-db48-458a-b0f0-fa902dc028be", "mp_id": "mp-1041213", "action_prompt": "Rotate all surrounding atoms within 3.2804 angstrom of the center atom at index 20 by 227.5907 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_P4W3O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P4W3O14\n_chemical_formula_sum 'P8 W6 O28'\n_cell_volume 573.7894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.6989 0.8744 0.3034 1\n P P1 1 0.0644 0.5870 0.7947 1\n P P2 1 0.4356 0.5870 0.2947 1\n P P3 1 0.5644 0.4130 0.7053 1\n P P4 1 0.9356 0.4130 0.2053 1\n P P5 1 0.3011 0.1256 0.6966 1\n P P6 1 0.8011 0.8744 0.8034 1\n P P7 1 0.1989 0.1256 0.1966 1\n W W8 1 0.6305 0.1955 0.4711 1\n W W9 1 0.8695 0.1955 0.9711 1\n W W10 1 0.1305 0.8045 0.0289 1\n W W11 1 0.5000 0.0000 0.0000 1\n W W12 1 0.3695 0.8045 0.5289 1\n W W13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.6478 0.3164 0.8507 1\n O O15 1 0.7101 0.0014 0.1418 1\n O O16 1 0.0731 0.0418 0.1116 1\n O O17 1 0.3627 0.1544 0.1216 1\n O O18 1 0.7899 0.0014 0.6418 1\n O O19 1 0.4269 0.0418 0.6116 1\n O O20 1 0.2899 0.9986 0.8582 1\n O O21 1 0.9269 0.9582 0.8884 1\n O O22 1 0.6373 0.8456 0.8784 1\n O O23 1 0.2101 0.9986 0.3582 1\n O O24 1 0.5731 0.9582 0.3884 1\n O O25 1 0.8831 0.6896 0.7938 1\n O O26 1 0.1611 0.6105 0.9213 1\n O O27 1 0.8627 0.8456 0.3784 1\n O O28 1 0.1478 0.6836 0.6493 1\n O O29 1 0.5185 0.6123 0.6860 1\n O O30 1 0.6169 0.6896 0.2938 1\n O O31 1 0.8389 0.3895 0.0787 1\n O O32 1 0.3522 0.6836 0.1493 1\n O O33 1 0.0185 0.3877 0.8140 1\n O O34 1 0.9815 0.6123 0.1860 1\n O O35 1 0.1169 0.3104 0.2062 1\n O O36 1 0.6611 0.3895 0.5787 1\n O O37 1 0.3831 0.3104 0.7062 1\n O O38 1 0.4815 0.3877 0.3140 1\n O O39 1 0.8522 0.3164 0.3507 1\n O O40 1 0.1373 0.1544 0.6216 1\n O O41 1 0.3389 0.6105 0.4213 1\n", "output": "data_image0\n_chemical_formula_structural P8W6O28\n_chemical_formula_sum \"P8 W6 O28\"\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.6989 0.8744 0.3034 1.0000\n P P2 1.0000 0.0644 0.5870 0.7947 1.0000\n P P3 1.0000 0.4356 0.5870 0.2947 1.0000\n P P4 1.0000 0.5644 0.4130 0.7053 1.0000\n P P5 1.0000 0.9356 0.4130 0.2053 1.0000\n P P6 1.0000 0.4176 0.0107 0.9745 1.0000\n P P7 1.0000 0.8011 0.8744 0.8034 1.0000\n P P8 1.0000 0.1989 0.1256 0.1966 1.0000\n W W1 1.0000 0.6305 0.1955 0.4711 1.0000\n W W2 1.0000 0.8695 0.1955 0.9711 1.0000\n W W3 1.0000 0.0915 0.2733 0.3137 1.0000\n W W4 1.0000 0.8664 0.3493 0.5739 1.0000\n W W5 1.0000 0.3695 0.8045 0.5289 1.0000\n W W6 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6478 0.3164 0.8507 1.0000\n O O2 1.0000 0.7101 0.0014 0.1418 1.0000\n O O3 1.0000 0.0610 0.5833 0.2206 1.0000\n O O4 1.0000 0.8572 0.6249 0.4024 1.0000\n O O5 1.0000 0.7899 0.0014 0.6418 1.0000\n O O6 1.0000 0.4039 0.8341 0.1138 1.0000\n O O7 1.0000 0.2899 0.9986 0.8582 1.0000\n O O8 1.0000 0.8349 0.8076 0.2528 1.0000\n O O9 1.0000 0.0387 0.7660 0.0709 1.0000\n O O10 1.0000 0.2101 0.9986 0.3582 1.0000\n O O11 1.0000 0.5731 0.9582 0.3884 1.0000\n O O12 1.0000 0.8831 0.6896 0.7938 1.0000\n O O13 1.0000 0.3239 0.6889 0.7318 1.0000\n O O14 1.0000 0.8627 0.8456 0.3784 1.0000\n O O15 1.0000 0.1478 0.6836 0.6493 1.0000\n O O16 1.0000 0.5185 0.6123 0.6860 1.0000\n O O17 1.0000 0.6169 0.6896 0.2938 1.0000\n O O18 1.0000 0.8389 0.3895 0.0787 1.0000\n O O19 1.0000 0.8411 0.1761 0.3769 1.0000\n O O20 1.0000 0.0185 0.3877 0.8140 1.0000\n O O21 1.0000 0.9815 0.6123 0.1860 1.0000\n O O22 1.0000 0.1169 0.3104 0.2062 1.0000\n O O23 1.0000 0.6611 0.3895 0.5787 1.0000\n O O24 1.0000 0.3542 0.1800 0.0214 1.0000\n O O25 1.0000 0.4815 0.3877 0.3140 1.0000\n O O26 1.0000 0.8522 0.3164 0.3507 1.0000\n O O27 1.0000 0.5908 0.0318 0.9184 1.0000\n O O28 1.0000 0.3389 0.6105 0.4213 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0feb7184-6002-43c9-b45a-041fbf78d49f", "mp_id": "mp-1042028", "action_prompt": "Rotate all surrounding atoms within 3.6011 angstrom of the center atom at index 3 by 204.2338 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMn2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2O4\n_chemical_formula_sum 'Ca2 Mn4 O8'\n_cell_volume 177.8527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.5000 0.5000 1\n Ca Ca1 1 0.5000 0.5000 0.0000 1\n Mn Mn2 1 0.1429 0.8929 0.2500 1\n Mn Mn3 1 0.8571 0.1071 0.7500 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7135 0.2120 0.9985 1\n O O7 1 0.7070 0.2437 0.4633 1\n O O8 1 0.7135 0.7151 0.5015 1\n O O9 1 0.2804 0.2437 0.0367 1\n O O10 1 0.7196 0.7563 0.9633 1\n O O11 1 0.2930 0.7563 0.5367 1\n O O12 1 0.2865 0.2849 0.4985 1\n O O13 1 0.2865 0.7880 0.0015 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Mn4O8\n_chemical_formula_sum \"Ca2 Mn4 O8\"\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn1 1.0000 0.1429 0.8929 0.2500 1.0000\n Mn Mn2 1.0000 0.8571 0.1071 0.7500 1.0000\n Mn Mn3 1.0000 0.5981 0.4638 1.0000 1.0000\n Mn Mn4 1.0000 0.1618 0.5960 0.5000 1.0000\n O O1 1.0000 0.2080 0.3639 0.9985 1.0000\n O O2 1.0000 0.8433 0.7034 0.4633 1.0000\n O O3 1.0000 0.0583 0.3122 0.5015 1.0000\n O O4 1.0000 0.9228 0.3732 0.0367 1.0000\n O O5 1.0000 0.4008 0.8188 0.9633 1.0000\n O O6 1.0000 0.4804 0.4886 0.5367 1.0000\n O O7 1.0000 0.2653 0.8798 0.4985 1.0000\n O O8 1.0000 0.1156 0.8281 0.0015 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a04f611a-ae81-416e-8551-fb0ad05e46ad", "mp_id": "mp-1042158", "action_prompt": "Rotate all surrounding atoms within 3.2092 angstrom of the center atom at index 5 by 173.3401 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca(WO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(WO2)2\n_chemical_formula_sum 'Ca4 W8 O16'\n_cell_volume 417.0501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3535 0.0000 0.5000 1\n Ca Ca1 1 0.6465 0.5000 0.0000 1\n Ca Ca2 1 0.0336 0.0000 0.0000 1\n Ca Ca3 1 0.9664 0.5000 0.5000 1\n W W4 1 0.0122 0.5000 0.2337 1\n W W5 1 0.0122 0.5000 0.7663 1\n W W6 1 0.9878 0.0000 0.2663 1\n W W7 1 0.9878 0.0000 0.7337 1\n W W8 1 0.5000 0.2500 0.2500 1\n W W9 1 0.5000 0.7500 0.7500 1\n W W10 1 0.5000 0.7500 0.2500 1\n W W11 1 0.5000 0.2500 0.7500 1\n O O12 1 0.3561 0.5000 0.1465 1\n O O13 1 0.3561 0.5000 0.8535 1\n O O14 1 0.6439 0.0000 0.3535 1\n O O15 1 0.6439 0.0000 0.6465 1\n O O16 1 0.6920 0.5000 0.3388 1\n O O17 1 0.6920 0.5000 0.6612 1\n O O18 1 0.3080 0.0000 0.1612 1\n O O19 1 0.3080 0.0000 0.8388 1\n O O20 1 0.1647 0.2568 0.3535 1\n O O21 1 0.1647 0.7432 0.6465 1\n O O22 1 0.8353 0.7568 0.1465 1\n O O23 1 0.8353 0.2432 0.8535 1\n O O24 1 0.8353 0.2432 0.1465 1\n O O25 1 0.8353 0.7568 0.8535 1\n O O26 1 0.1647 0.7432 0.3535 1\n O O27 1 0.1647 0.2568 0.6465 1\n", "output": "data_image0\n_chemical_formula_structural Ca4W8O16\n_chemical_formula_sum \"Ca4 W8 O16\"\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3535 0.0000 0.5000 1.0000\n Ca Ca2 1.0000 0.6465 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.0336 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.1251 0.5000 0.0872 1.0000\n W W1 1.0000 0.0122 0.5000 0.2337 1.0000\n W W2 1.0000 0.0122 0.5000 0.7663 1.0000\n W W3 1.0000 0.9878 0.0000 0.2663 1.0000\n W W4 1.0000 0.9878 0.0000 0.7337 1.0000\n W W5 1.0000 0.5000 0.2500 0.2500 1.0000\n W W6 1.0000 0.5000 0.7500 0.7500 1.0000\n W W7 1.0000 0.5000 0.7500 0.2500 1.0000\n W W8 1.0000 0.5000 0.2500 0.7500 1.0000\n O O1 1.0000 0.3561 0.5000 0.1465 1.0000\n O O2 1.0000 0.6508 0.5000 0.7000 1.0000\n O O3 1.0000 0.6439 0.0000 0.3535 1.0000\n O O4 1.0000 0.6439 0.0000 0.6465 1.0000\n O O5 1.0000 0.6920 0.5000 0.3388 1.0000\n O O6 1.0000 0.3610 0.5000 0.9108 1.0000\n O O7 1.0000 0.3080 0.0000 0.1612 1.0000\n O O8 1.0000 0.3080 0.0000 0.8388 1.0000\n O O9 1.0000 0.1647 0.2568 0.3535 1.0000\n O O10 1.0000 0.8880 0.7432 0.8943 1.0000\n O O11 1.0000 0.8353 0.7568 0.1465 1.0000\n O O12 1.0000 0.1748 0.2432 0.7283 1.0000\n O O13 1.0000 0.8353 0.2432 0.1465 1.0000\n O O14 1.0000 0.1748 0.7568 0.7283 1.0000\n O O15 1.0000 0.1647 0.7432 0.3535 1.0000\n O O16 1.0000 0.8880 0.2568 0.8943 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5640416c-3f86-4345-af63-539342c792c2", "mp_id": "mp-1042205", "action_prompt": "Rotate all surrounding atoms within 3.5107 angstrom of the center atom at index 1 by 87.9039 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo(WO4)2\n_chemical_formula_sum 'Y2 Co2 W4 O16'\n_cell_volume 304.2311\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3288 0.0000 0.0000 1\n Y Y1 1 0.6522 0.5000 0.5000 1\n Co Co2 1 0.6741 0.5000 0.0000 1\n Co Co3 1 0.2697 0.0000 0.5000 1\n W W4 1 0.8391 0.0015 0.2423 1\n W W5 1 0.8391 0.9985 0.7577 1\n W W6 1 0.1697 0.5042 0.2520 1\n W W7 1 0.1697 0.4958 0.7480 1\n O O8 1 0.6508 0.8433 0.8894 1\n O O9 1 0.6508 0.1567 0.1106 1\n O O10 1 0.3590 0.6734 0.6090 1\n O O11 1 0.3590 0.3266 0.3910 1\n O O12 1 0.0873 0.8040 0.3612 1\n O O13 1 0.0873 0.1960 0.6388 1\n O O14 1 0.9094 0.7000 0.1385 1\n O O15 1 0.9094 0.3000 0.8615 1\n O O16 1 0.3904 0.3771 0.8726 1\n O O17 1 0.3904 0.6229 0.1274 1\n O O18 1 0.6252 0.1410 0.6410 1\n O O19 1 0.6252 0.8590 0.3590 1\n O O20 1 0.1198 0.8266 0.8469 1\n O O21 1 0.8876 0.6921 0.6540 1\n O O22 1 0.1198 0.1734 0.1531 1\n O O23 1 0.8876 0.3079 0.3460 1\n", "output": "data_image0\n_chemical_formula_structural Y2Co2W4O16\n_chemical_formula_sum \"Y2 Co2 W4 O16\"\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3288 0.0000 0.0000 1.0000\n Y Y2 1.0000 0.6522 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.6741 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.2697 0.5118 0.2390 1.0000\n W W1 1.0000 0.8391 0.0015 0.2423 1.0000\n W W2 1.0000 0.8391 0.9985 0.7577 1.0000\n W W3 1.0000 0.1697 0.5042 0.2520 1.0000\n W W4 1.0000 0.1697 0.4958 0.7480 1.0000\n O O1 1.0000 0.6508 0.8433 0.8894 1.0000\n O O2 1.0000 0.6508 0.1567 0.1106 1.0000\n O O3 1.0000 0.3590 0.2866 0.6011 1.0000\n O O4 1.0000 0.3590 0.7134 0.3989 1.0000\n O O5 1.0000 0.0873 0.7593 0.6452 1.0000\n O O6 1.0000 0.0873 0.2407 0.3548 1.0000\n O O7 1.0000 0.9094 0.7000 0.1385 1.0000\n O O8 1.0000 0.9094 0.3000 0.8615 1.0000\n O O9 1.0000 0.3904 0.3771 0.8726 1.0000\n O O10 1.0000 0.3904 0.6229 0.1274 1.0000\n O O11 1.0000 0.6252 0.2378 0.3263 1.0000\n O O12 1.0000 0.6252 0.7622 0.6737 1.0000\n O O13 1.0000 0.1198 0.8266 0.8469 1.0000\n O O14 1.0000 0.8876 0.1997 0.6152 1.0000\n O O15 1.0000 0.1198 0.1734 0.1531 1.0000\n O O16 1.0000 0.8876 0.8003 0.3848 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f1076256-3633-470d-90ab-e1653c4c2e4a", "mp_id": "mp-1042378", "action_prompt": "Rotate all surrounding atoms within 2.9348 angstrom of the center atom at index 38 by 151.5025 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BiTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeO5\n_chemical_formula_sum 'Bi8 Te8 O40'\n_cell_volume 1181.3163\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.9287 0.8257 0.2115 1\n Bi Bi1 1 0.0713 0.1743 0.7885 1\n Bi Bi2 1 0.5713 0.3257 0.7885 1\n Bi Bi3 1 0.0713 0.6743 0.7115 1\n Bi Bi4 1 0.4287 0.1743 0.2885 1\n Bi Bi5 1 0.4287 0.6743 0.2115 1\n Bi Bi6 1 0.5713 0.8257 0.7115 1\n Bi Bi7 1 0.9287 0.3257 0.2885 1\n Te Te8 1 0.9738 0.3911 0.6070 1\n Te Te9 1 0.5262 0.8911 0.3930 1\n Te Te10 1 0.0262 0.6089 0.3930 1\n Te Te11 1 0.4738 0.1089 0.6070 1\n Te Te12 1 0.0262 0.1089 0.1070 1\n Te Te13 1 0.9738 0.8911 0.8930 1\n Te Te14 1 0.5262 0.3911 0.1070 1\n Te Te15 1 0.4738 0.6089 0.8930 1\n O O16 1 0.8834 0.3007 0.7022 1\n O O17 1 0.2712 0.0374 0.0742 1\n O O18 1 0.2288 0.5374 0.9258 1\n O O19 1 0.2252 0.7900 0.1520 1\n O O20 1 0.2748 0.2900 0.8480 1\n O O21 1 0.8834 0.8007 0.7978 1\n O O22 1 0.2748 0.7900 0.6520 1\n O O23 1 0.6166 0.8007 0.2978 1\n O O24 1 0.2712 0.5374 0.4258 1\n O O25 1 0.1166 0.6993 0.2978 1\n O O26 1 0.6166 0.3007 0.2022 1\n O O27 1 0.6603 0.1937 0.5471 1\n O O28 1 0.7712 0.9626 0.4258 1\n O O29 1 0.7748 0.7100 0.6520 1\n O O30 1 0.1513 0.9995 0.8350 1\n O O31 1 0.7712 0.4626 0.0742 1\n O O32 1 0.1166 0.1993 0.2022 1\n O O33 1 0.7252 0.2100 0.3480 1\n O O34 1 0.1603 0.8063 0.9529 1\n O O35 1 0.2288 0.0374 0.5742 1\n O O36 1 0.3397 0.8063 0.4529 1\n O O37 1 0.8487 0.0005 0.1650 1\n O O38 1 0.7748 0.2100 0.8480 1\n O O39 1 0.6513 0.0005 0.6650 1\n O O40 1 0.3397 0.3063 0.0471 1\n O O41 1 0.1603 0.3063 0.5471 1\n O O42 1 0.7288 0.4626 0.5742 1\n O O43 1 0.7288 0.9626 0.9258 1\n O O44 1 0.6513 0.5005 0.8350 1\n O O45 1 0.8397 0.6937 0.4529 1\n O O46 1 0.8397 0.1937 0.0471 1\n O O47 1 0.6603 0.6937 0.9529 1\n O O48 1 0.8487 0.5005 0.3350 1\n O O49 1 0.7252 0.7100 0.1520 1\n O O50 1 0.2252 0.2900 0.3480 1\n O O51 1 0.1513 0.4995 0.6650 1\n O O52 1 0.3487 0.4995 0.1650 1\n O O53 1 0.3834 0.1993 0.7022 1\n O O54 1 0.3487 0.9995 0.3350 1\n O O55 1 0.3834 0.6993 0.7978 1\n", "output": "data_image0\n_chemical_formula_structural Bi8Te8O40\n_chemical_formula_sum \"Bi8 Te8 O40\"\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.9287 0.8257 0.2115 1.0000\n Bi Bi2 1.0000 0.0713 0.2014 0.9124 1.0000\n Bi Bi3 1.0000 0.5713 0.0683 0.8611 1.0000\n Bi Bi4 1.0000 0.0713 0.6743 0.7115 1.0000\n Bi Bi5 1.0000 0.4287 0.1743 0.2885 1.0000\n Bi Bi6 1.0000 0.4287 0.6743 0.2115 1.0000\n Bi Bi7 1.0000 0.5713 0.8257 0.7115 1.0000\n Bi Bi8 1.0000 0.9287 0.3257 0.2885 1.0000\n Te Te1 1.0000 0.9738 0.3911 0.6070 1.0000\n Te Te2 1.0000 0.5262 0.8911 0.3930 1.0000\n Te Te3 1.0000 0.0262 0.6089 0.3930 1.0000\n Te Te4 1.0000 0.4738 0.1089 0.6070 1.0000\n Te Te5 1.0000 0.0262 0.1089 0.1070 1.0000\n Te Te6 1.0000 0.9738 0.8911 0.8930 1.0000\n Te Te7 1.0000 0.5262 0.3911 0.1070 1.0000\n Te Te8 1.0000 0.4738 0.6089 0.8930 1.0000\n O O1 1.0000 0.8834 0.0323 0.9454 1.0000\n O O2 1.0000 0.2712 0.0374 0.0742 1.0000\n O O3 1.0000 0.2288 0.5374 0.9258 1.0000\n O O4 1.0000 0.2252 0.7900 0.1520 1.0000\n O O5 1.0000 0.2748 0.2900 0.8480 1.0000\n O O6 1.0000 0.8834 0.8007 0.7978 1.0000\n O O7 1.0000 0.2748 0.7900 0.6520 1.0000\n O O8 1.0000 0.6166 0.8007 0.2978 1.0000\n O O9 1.0000 0.2712 0.5374 0.4258 1.0000\n O O10 1.0000 0.1166 0.6993 0.2978 1.0000\n O O11 1.0000 0.6166 0.3007 0.2022 1.0000\n O O12 1.0000 0.6603 0.1937 0.5471 1.0000\n O O13 1.0000 0.7712 0.9626 0.4258 1.0000\n O O14 1.0000 0.7748 0.7100 0.6520 1.0000\n O O15 1.0000 0.1513 0.9995 0.8350 1.0000\n O O16 1.0000 0.7712 0.4626 0.0742 1.0000\n O O17 1.0000 0.1166 0.1993 0.2022 1.0000\n O O18 1.0000 0.7252 0.2100 0.3480 1.0000\n O O19 1.0000 0.1603 0.8063 0.9529 1.0000\n O O20 1.0000 0.2288 0.0374 0.5742 1.0000\n O O21 1.0000 0.3397 0.8063 0.4529 1.0000\n O O22 1.0000 0.8487 0.0005 0.1650 1.0000\n O O23 1.0000 0.7748 0.2100 0.8480 1.0000\n O O24 1.0000 0.6513 0.0005 0.6650 1.0000\n O O25 1.0000 0.3397 0.3063 0.0471 1.0000\n O O26 1.0000 0.1603 0.3063 0.5471 1.0000\n O O27 1.0000 0.7288 0.4626 0.5742 1.0000\n O O28 1.0000 0.7288 0.9626 0.9258 1.0000\n O O29 1.0000 0.6513 0.5005 0.8350 1.0000\n O O30 1.0000 0.8397 0.6937 0.4529 1.0000\n O O31 1.0000 0.8397 0.1937 0.0471 1.0000\n O O32 1.0000 0.6603 0.6937 0.9529 1.0000\n O O33 1.0000 0.8487 0.5005 0.3350 1.0000\n O O34 1.0000 0.7252 0.7100 0.1520 1.0000\n O O35 1.0000 0.2252 0.2900 0.3480 1.0000\n O O36 1.0000 0.1513 0.4995 0.6650 1.0000\n O O37 1.0000 0.3487 0.4995 0.1650 1.0000\n O O38 1.0000 0.3834 0.1993 0.7022 1.0000\n O O39 1.0000 0.3487 0.9995 0.3350 1.0000\n O O40 1.0000 0.3834 0.6993 0.7978 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a96d1b4c-d82a-4a70-8b50-8bfcb404a64e", "mp_id": "mp-1042415", "action_prompt": "Rotate all surrounding atoms within 3.4604 angstrom of the center atom at index 60 by 216.0132 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaBi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi2O5\n_chemical_formula_sum 'Ca8 Bi16 O40'\n_cell_volume 1009.5101\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5362 0.3654 0.4263 1\n Ca Ca1 1 0.0362 0.1346 0.4263 1\n Ca Ca2 1 0.0362 0.6346 0.0737 1\n Ca Ca3 1 0.9638 0.3654 0.9263 1\n Ca Ca4 1 0.4638 0.1346 0.9263 1\n Ca Ca5 1 0.9638 0.8654 0.5737 1\n Ca Ca6 1 0.4638 0.6346 0.5737 1\n Ca Ca7 1 0.5362 0.8654 0.0737 1\n Bi Bi8 1 0.0360 0.3812 0.5742 1\n Bi Bi9 1 0.4640 0.8812 0.4258 1\n Bi Bi10 1 0.9640 0.6188 0.4258 1\n Bi Bi11 1 0.5360 0.1188 0.5742 1\n Bi Bi12 1 0.9640 0.1188 0.0742 1\n Bi Bi13 1 0.0360 0.8812 0.9258 1\n Bi Bi14 1 0.4640 0.3812 0.0742 1\n Bi Bi15 1 0.5360 0.6188 0.9258 1\n Bi Bi16 1 0.9703 0.8512 0.2414 1\n Bi Bi17 1 0.0297 0.1488 0.7586 1\n Bi Bi18 1 0.5297 0.3512 0.7586 1\n Bi Bi19 1 0.0297 0.6488 0.7414 1\n Bi Bi20 1 0.4703 0.1488 0.2586 1\n Bi Bi21 1 0.4703 0.6488 0.2414 1\n Bi Bi22 1 0.5297 0.8512 0.7414 1\n Bi Bi23 1 0.9703 0.3512 0.2586 1\n O O24 1 0.8836 0.3095 0.6834 1\n O O25 1 0.2250 0.9951 0.0281 1\n O O26 1 0.2750 0.4951 0.9719 1\n O O27 1 0.2628 0.7733 0.1645 1\n O O28 1 0.2372 0.2733 0.8355 1\n O O29 1 0.8836 0.8095 0.8166 1\n O O30 1 0.2372 0.7733 0.6645 1\n O O31 1 0.6164 0.8095 0.3166 1\n O O32 1 0.2250 0.4951 0.4719 1\n O O33 1 0.1164 0.6905 0.3166 1\n O O34 1 0.6164 0.3095 0.1834 1\n O O35 1 0.7869 0.2451 0.5182 1\n O O36 1 0.7250 0.0049 0.4719 1\n O O37 1 0.7372 0.7267 0.6645 1\n O O38 1 0.2393 0.9949 0.8510 1\n O O39 1 0.7250 0.5049 0.0281 1\n O O40 1 0.1164 0.1905 0.1834 1\n O O41 1 0.7628 0.2267 0.3355 1\n O O42 1 0.2869 0.7549 0.9818 1\n O O43 1 0.2750 0.9951 0.5281 1\n O O44 1 0.2131 0.7549 0.4818 1\n O O45 1 0.7607 0.0051 0.1490 1\n O O46 1 0.7372 0.2267 0.8355 1\n O O47 1 0.7393 0.0051 0.6490 1\n O O48 1 0.2131 0.2549 0.0182 1\n O O49 1 0.2869 0.2549 0.5182 1\n O O50 1 0.7750 0.5049 0.5281 1\n O O51 1 0.7750 0.0049 0.9719 1\n O O52 1 0.7393 0.5051 0.8510 1\n O O53 1 0.7131 0.7451 0.4818 1\n O O54 1 0.7131 0.2451 0.0182 1\n O O55 1 0.7869 0.7451 0.9818 1\n O O56 1 0.7607 0.5051 0.3510 1\n O O57 1 0.7628 0.7267 0.1645 1\n O O58 1 0.2628 0.2733 0.3355 1\n O O59 1 0.2393 0.4949 0.6490 1\n O O60 1 0.2607 0.4949 0.1490 1\n O O61 1 0.3836 0.1905 0.6834 1\n O O62 1 0.2607 0.9949 0.3510 1\n O O63 1 0.3836 0.6905 0.8166 1\n", "output": "data_image0\n_chemical_formula_structural Ca8Bi16O40\n_chemical_formula_sum \"Ca8 Bi16 O40\"\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5362 0.3654 0.4263 1.0000\n Ca Ca2 1.0000 0.0362 0.1346 0.4263 1.0000\n Ca Ca3 1.0000 0.5715 0.6346 0.1647 1.0000\n Ca Ca4 1.0000 0.9638 0.3654 0.9263 1.0000\n Ca Ca5 1.0000 0.4638 0.1346 0.9263 1.0000\n Ca Ca6 1.0000 0.9638 0.8654 0.5737 1.0000\n Ca Ca7 1.0000 0.4638 0.6346 0.5737 1.0000\n Ca Ca8 1.0000 0.5362 0.8654 0.0737 1.0000\n Bi Bi1 1.0000 0.0360 0.3812 0.5742 1.0000\n Bi Bi2 1.0000 0.4640 0.8812 0.4258 1.0000\n Bi Bi3 1.0000 0.9640 0.6188 0.4258 1.0000\n Bi Bi4 1.0000 0.5360 0.1188 0.5742 1.0000\n Bi Bi5 1.0000 0.9640 0.1188 0.0742 1.0000\n Bi Bi6 1.0000 0.0360 0.8812 0.9258 1.0000\n Bi Bi7 1.0000 0.2246 0.3812 0.2504 1.0000\n Bi Bi8 1.0000 0.5360 0.6188 0.9258 1.0000\n Bi Bi9 1.0000 0.9703 0.8512 0.2414 1.0000\n Bi Bi10 1.0000 0.0297 0.1488 0.7586 1.0000\n Bi Bi11 1.0000 0.5297 0.3512 0.7586 1.0000\n Bi Bi12 1.0000 0.0297 0.6488 0.7414 1.0000\n Bi Bi13 1.0000 0.4703 0.1488 0.2586 1.0000\n Bi Bi14 1.0000 0.9324 0.6488 0.1164 1.0000\n Bi Bi15 1.0000 0.5297 0.8512 0.7414 1.0000\n Bi Bi16 1.0000 0.4985 0.3512 0.2032 1.0000\n O O1 1.0000 0.8836 0.3095 0.6834 1.0000\n O O2 1.0000 0.2250 0.9951 0.0281 1.0000\n O O3 1.0000 0.8362 0.4951 0.4862 1.0000\n O O4 1.0000 0.2322 0.7733 0.1368 1.0000\n O O5 1.0000 0.2372 0.2733 0.8355 1.0000\n O O6 1.0000 0.8836 0.8095 0.8166 1.0000\n O O7 1.0000 0.2372 0.7733 0.6645 1.0000\n O O8 1.0000 0.6164 0.8095 0.3166 1.0000\n O O9 1.0000 0.2250 0.4951 0.4719 1.0000\n O O10 1.0000 0.1164 0.6905 0.3166 1.0000\n O O11 1.0000 0.9138 0.3095 0.1928 1.0000\n O O12 1.0000 0.7869 0.2451 0.5182 1.0000\n O O13 1.0000 0.7250 0.0049 0.4719 1.0000\n O O14 1.0000 0.7372 0.7267 0.6645 1.0000\n O O15 1.0000 0.2393 0.9949 0.8510 1.0000\n O O16 1.0000 0.0926 0.5049 0.3403 1.0000\n O O17 1.0000 0.3182 0.1905 0.0921 1.0000\n O O18 1.0000 0.7628 0.2267 0.3355 1.0000\n O O19 1.0000 0.2869 0.7549 0.9818 1.0000\n O O20 1.0000 0.2750 0.9951 0.5281 1.0000\n O O21 1.0000 0.2131 0.7549 0.4818 1.0000\n O O22 1.0000 0.7607 0.0051 0.1490 1.0000\n O O23 1.0000 0.7372 0.2267 0.8355 1.0000\n O O24 1.0000 0.7393 0.0051 0.6490 1.0000\n O O25 1.0000 0.5236 0.2549 0.2452 1.0000\n O O26 1.0000 0.2869 0.2549 0.5182 1.0000\n O O27 1.0000 0.7750 0.5049 0.5281 1.0000\n O O28 1.0000 0.7750 0.0049 0.9719 1.0000\n O O29 1.0000 0.7393 0.5051 0.8510 1.0000\n O O30 1.0000 0.7131 0.7451 0.4818 1.0000\n O O31 1.0000 0.7131 0.2451 0.0182 1.0000\n O O32 1.0000 0.7869 0.7451 0.9818 1.0000\n O O33 1.0000 0.7607 0.5051 0.3510 1.0000\n O O34 1.0000 0.7628 0.7267 0.1645 1.0000\n O O35 1.0000 0.2628 0.2733 0.3355 1.0000\n O O36 1.0000 0.2393 0.4949 0.6490 1.0000\n O O37 1.0000 0.2607 0.4949 0.1490 1.0000\n O O38 1.0000 0.3836 0.1905 0.6834 1.0000\n O O39 1.0000 0.2607 0.9949 0.3510 1.0000\n O O40 1.0000 0.3836 0.6905 0.8166 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0609697e-485a-4118-a72d-bb88d079f419", "mp_id": "mp-1042656", "action_prompt": "Rotate all surrounding atoms within 2.3026 angstrom of the center atom at index 8 by 154.4603 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W6 O16'\n_cell_volume 286.1958\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.6553 0.5000 0.7500 1\n W W1 1 0.3447 0.5000 0.2500 1\n W W2 1 0.8306 0.7596 0.0060 1\n W W3 1 0.8306 0.2404 0.4940 1\n W W4 1 0.1694 0.2404 0.9940 1\n W W5 1 0.1694 0.7596 0.5060 1\n O O6 1 0.6556 0.9543 0.6316 1\n O O7 1 0.6556 0.0457 0.8684 1\n O O8 1 0.3444 0.0457 0.3684 1\n O O9 1 0.3444 0.9543 0.1316 1\n O O10 1 0.1097 0.4770 0.1051 1\n O O11 1 0.1097 0.5230 0.3949 1\n O O12 1 0.8903 0.5230 0.8949 1\n O O13 1 0.8903 0.4770 0.6051 1\n O O14 1 0.3975 0.5163 0.6180 1\n O O15 1 0.3975 0.4837 0.8820 1\n O O16 1 0.6025 0.4837 0.3820 1\n O O17 1 0.6025 0.5163 0.1180 1\n O O18 1 0.1063 0.9579 0.6088 1\n O O19 1 0.8937 0.0421 0.3912 1\n O O20 1 0.1063 0.0421 0.8912 1\n O O21 1 0.8937 0.9579 0.1088 1\n", "output": "data_image0\n_chemical_formula_structural W6O16\n_chemical_formula_sum \"W6 O16\"\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.6553 0.5000 0.7500 1.0000\n W W2 1.0000 0.4705 0.8560 0.2500 1.0000\n W W3 1.0000 0.8306 0.7596 0.0060 1.0000\n W W4 1.0000 0.8306 0.2404 0.4940 1.0000\n W W5 1.0000 0.1694 0.2404 0.9940 1.0000\n W W6 1.0000 0.8193 0.2325 0.5060 1.0000\n O O1 1.0000 0.6556 0.9543 0.6316 1.0000\n O O2 1.0000 0.6556 0.0457 0.8684 1.0000\n O O3 1.0000 0.3444 0.0457 0.3684 1.0000\n O O4 1.0000 0.3444 0.9543 0.1316 1.0000\n O O5 1.0000 0.1097 0.4770 0.1051 1.0000\n O O6 1.0000 0.1097 0.5230 0.3949 1.0000\n O O7 1.0000 0.8903 0.5230 0.8949 1.0000\n O O8 1.0000 0.8903 0.4770 0.6051 1.0000\n O O9 1.0000 0.3975 0.5163 0.6180 1.0000\n O O10 1.0000 0.3975 0.4837 0.8820 1.0000\n O O11 1.0000 0.6025 0.4837 0.3820 1.0000\n O O12 1.0000 0.6025 0.5163 0.1180 1.0000\n O O13 1.0000 0.1063 0.9579 0.6088 1.0000\n O O14 1.0000 0.8937 0.0421 0.3912 1.0000\n O O15 1.0000 0.1063 0.0421 0.8912 1.0000\n O O16 1.0000 0.8937 0.9579 0.1088 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "af6cf916-e5ca-4c0e-b458-28ff5f8cc3ad", "mp_id": "mp-1042677", "action_prompt": "Rotate all surrounding atoms within 3.0376 angstrom of the center atom at index 30 by 61.7439 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zn3Fe4(SbO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Fe4(SbO4)6\n_chemical_formula_sum 'Zn3 Fe4 Sb6 O24'\n_cell_volume 529.0378\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0000 0.5000 0.5000 1\n Zn Zn1 1 0.2840 0.2875 0.7913 1\n Zn Zn2 1 0.7160 0.7125 0.2087 1\n Fe Fe3 1 0.3784 0.9558 0.6101 1\n Fe Fe4 1 0.6216 0.0442 0.3899 1\n Fe Fe5 1 0.0425 0.2095 0.0132 1\n Fe Fe6 1 0.9575 0.7905 0.9868 1\n Sb Sb7 1 0.7814 0.3469 0.7272 1\n Sb Sb8 1 0.2186 0.6531 0.2728 1\n Sb Sb9 1 0.8930 0.8933 0.6660 1\n Sb Sb10 1 0.3991 0.7255 0.8755 1\n Sb Sb11 1 0.1070 0.1067 0.3340 1\n Sb Sb12 1 0.6009 0.2745 0.1245 1\n O O13 1 0.8529 0.6554 0.5787 1\n O O14 1 0.1471 0.3446 0.4213 1\n O O15 1 0.2498 0.4982 0.7411 1\n O O16 1 0.7502 0.5018 0.2589 1\n O O17 1 0.7867 0.2947 0.5345 1\n O O18 1 0.2133 0.7053 0.4655 1\n O O19 1 0.6615 0.9686 0.5767 1\n O O20 1 0.3385 0.0314 0.4233 1\n O O21 1 0.6604 0.7576 0.0176 1\n O O22 1 0.3396 0.2424 0.9824 1\n O O23 1 0.4882 0.7801 0.2796 1\n O O24 1 0.5118 0.2199 0.7204 1\n O O25 1 0.1352 0.0321 0.6462 1\n O O26 1 0.0684 0.0531 0.1351 1\n O O27 1 0.9316 0.9469 0.8649 1\n O O28 1 0.5527 0.1273 0.2332 1\n O O29 1 0.4473 0.8727 0.7668 1\n O O30 1 0.2001 0.4244 0.1721 1\n O O31 1 0.7999 0.5756 0.8279 1\n O O32 1 0.9943 0.2669 0.8296 1\n O O33 1 0.0057 0.7331 0.1704 1\n O O34 1 0.2336 0.7881 0.9861 1\n O O35 1 0.7664 0.2119 0.0139 1\n O O36 1 0.8648 0.9679 0.3538 1\n", "output": "data_image0\n_chemical_formula_structural Zn3Fe4Sb6O24\n_chemical_formula_sum \"Zn3 Fe4 Sb6 O24\"\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.2840 0.2875 0.7913 1.0000\n Zn Zn3 1.0000 0.7160 0.7125 0.2087 1.0000\n Fe Fe1 1.0000 0.3784 0.9558 0.6101 1.0000\n Fe Fe2 1.0000 0.6216 0.0442 0.3899 1.0000\n Fe Fe3 1.0000 0.9359 0.3198 0.0132 1.0000\n Fe Fe4 1.0000 0.9575 0.7905 0.9868 1.0000\n Sb Sb1 1.0000 0.7814 0.3469 0.7272 1.0000\n Sb Sb2 1.0000 0.4442 0.6135 0.2728 1.0000\n Sb Sb3 1.0000 0.8930 0.8933 0.6660 1.0000\n Sb Sb4 1.0000 0.3991 0.7255 0.8755 1.0000\n Sb Sb5 1.0000 0.1070 0.1067 0.3340 1.0000\n Sb Sb6 1.0000 0.6009 0.2745 0.1245 1.0000\n O O1 1.0000 0.8529 0.6554 0.5787 1.0000\n O O2 1.0000 0.0804 0.5380 0.4213 1.0000\n O O3 1.0000 0.2498 0.4982 0.7411 1.0000\n O O4 1.0000 0.7502 0.5018 0.2589 1.0000\n O O5 1.0000 0.7867 0.2947 0.5345 1.0000\n O O6 1.0000 0.2133 0.7053 0.4655 1.0000\n O O7 1.0000 0.6615 0.9686 0.5767 1.0000\n O O8 1.0000 0.3385 0.0315 0.4233 1.0000\n O O9 1.0000 0.6604 0.7576 0.0176 1.0000\n O O10 1.0000 0.9829 0.6102 0.9824 1.0000\n O O11 1.0000 0.6567 0.4981 0.2796 1.0000\n O O12 1.0000 0.5118 0.2199 0.7204 1.0000\n O O13 1.0000 0.1352 0.0321 0.6462 1.0000\n O O14 1.0000 0.7656 0.2583 0.1351 1.0000\n O O15 1.0000 0.9316 0.9469 0.8649 1.0000\n O O16 1.0000 0.5527 0.1273 0.2332 1.0000\n O O17 1.0000 0.4473 0.8727 0.7668 1.0000\n O O18 1.0000 0.2001 0.4244 0.1721 1.0000\n O O19 1.0000 0.7999 0.5756 0.8279 1.0000\n O O20 1.0000 0.9943 0.2669 0.8296 1.0000\n O O21 1.0000 0.0057 0.7331 0.1704 1.0000\n O O22 1.0000 0.2336 0.7881 0.9861 1.0000\n O O23 1.0000 0.1429 0.7759 0.0139 1.0000\n O O24 1.0000 0.8648 0.9679 0.3538 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8d3f9b84-3af5-4c57-b9c1-9418be647379", "mp_id": "mp-1042685", "action_prompt": "Rotate all surrounding atoms within 2.1946 angstrom of the center atom at index 68 by 160.2568 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMn2CoO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2CoO7\n_chemical_formula_sum 'Ca8 Mn16 Co8 O56'\n_cell_volume 1073.0042\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0832 0.7373 0.5079 1\n Ca Ca1 1 0.3227 0.9771 0.8739 1\n Ca Ca2 1 0.6773 0.5229 0.3739 1\n Ca Ca3 1 0.6773 0.0229 0.1261 1\n Ca Ca4 1 0.3227 0.4771 0.6261 1\n Ca Ca5 1 0.0832 0.2373 0.9921 1\n Ca Ca6 1 0.9168 0.2627 0.4921 1\n Ca Ca7 1 0.9168 0.7627 0.0079 1\n Mn Mn8 1 0.8343 0.9804 0.8690 1\n Mn Mn9 1 0.4142 0.6852 0.0156 1\n Mn Mn10 1 0.4142 0.1852 0.4844 1\n Mn Mn11 1 0.5858 0.3148 0.9844 1\n Mn Mn12 1 0.5034 0.7972 0.7097 1\n Mn Mn13 1 0.4966 0.7028 0.2097 1\n Mn Mn14 1 0.4966 0.2028 0.2903 1\n Mn Mn15 1 0.5034 0.2972 0.7903 1\n Mn Mn16 1 0.5858 0.8148 0.5156 1\n Mn Mn17 1 0.8719 0.4773 0.1414 1\n Mn Mn18 1 0.1281 0.0227 0.6414 1\n Mn Mn19 1 0.1281 0.5227 0.8586 1\n Mn Mn20 1 0.1657 0.5196 0.3690 1\n Mn Mn21 1 0.8343 0.4804 0.6310 1\n Mn Mn22 1 0.1657 0.0196 0.1310 1\n Mn Mn23 1 0.8719 0.9773 0.3586 1\n Co Co24 1 0.6301 0.0754 0.6746 1\n Co Co25 1 0.3699 0.4246 0.1746 1\n Co Co26 1 0.3699 0.9246 0.3254 1\n Co Co27 1 0.6301 0.5754 0.8254 1\n Co Co28 1 0.9935 0.2528 0.7538 1\n Co Co29 1 0.0065 0.2472 0.2538 1\n Co Co30 1 0.0065 0.7472 0.2462 1\n Co Co31 1 0.9935 0.7528 0.7462 1\n O O32 1 0.7604 0.9577 0.9790 1\n O O33 1 0.2396 0.5423 0.4790 1\n O O34 1 0.2396 0.0423 0.0210 1\n O O35 1 0.7604 0.4577 0.5210 1\n O O36 1 0.9854 0.8716 0.8563 1\n O O37 1 0.0146 0.6284 0.3563 1\n O O38 1 0.0146 0.1284 0.1437 1\n O O39 1 0.9854 0.3716 0.6437 1\n O O40 1 0.9993 0.1169 0.8553 1\n O O41 1 0.0007 0.3831 0.3553 1\n O O42 1 0.0007 0.8831 0.1447 1\n O O43 1 0.9993 0.6169 0.6447 1\n O O44 1 0.6682 0.9495 0.2862 1\n O O45 1 0.3318 0.5505 0.7862 1\n O O46 1 0.3318 0.0505 0.7138 1\n O O47 1 0.6682 0.4495 0.2138 1\n O O48 1 0.9768 0.1330 0.3590 1\n O O49 1 0.0232 0.3670 0.8590 1\n O O50 1 0.0232 0.8670 0.6410 1\n O O51 1 0.9768 0.6330 0.1410 1\n O O52 1 0.0500 0.8833 0.3408 1\n O O53 1 0.3913 0.8275 0.4410 1\n O O54 1 0.9500 0.6167 0.8408 1\n O O55 1 0.0500 0.3833 0.1592 1\n O O56 1 0.7243 0.7099 0.4823 1\n O O57 1 0.2757 0.7901 0.9823 1\n O O58 1 0.2757 0.2901 0.5177 1\n O O59 1 0.7243 0.2099 0.0177 1\n O O60 1 0.7741 0.9542 0.4676 1\n O O61 1 0.2259 0.5458 0.9676 1\n O O62 1 0.2259 0.0458 0.5324 1\n O O63 1 0.7741 0.4542 0.0324 1\n O O64 1 0.4155 0.2077 0.8969 1\n O O65 1 0.5845 0.2923 0.3969 1\n O O66 1 0.5845 0.7923 0.1031 1\n O O67 1 0.4155 0.7077 0.6031 1\n O O68 1 0.7104 0.2160 0.7582 1\n O O69 1 0.2896 0.2840 0.2582 1\n O O70 1 0.2896 0.7840 0.2418 1\n O O71 1 0.7104 0.7160 0.7418 1\n O O72 1 0.6257 0.4509 0.7059 1\n O O73 1 0.3743 0.0491 0.2059 1\n O O74 1 0.3743 0.5491 0.2941 1\n O O75 1 0.6257 0.9509 0.7941 1\n O O76 1 0.2699 0.2948 0.7333 1\n O O77 1 0.7301 0.2052 0.2333 1\n O O78 1 0.7301 0.7052 0.2667 1\n O O79 1 0.2699 0.7948 0.7667 1\n O O80 1 0.6172 0.4107 0.8806 1\n O O81 1 0.3828 0.0893 0.3806 1\n O O82 1 0.3828 0.5893 0.1194 1\n O O83 1 0.6172 0.9107 0.6194 1\n O O84 1 0.3913 0.3275 0.0590 1\n O O85 1 0.6087 0.1725 0.5590 1\n O O86 1 0.6087 0.6725 0.9410 1\n O O87 1 0.9500 0.1167 0.6592 1\n", "output": "data_image0\n_chemical_formula_structural Ca8Mn16Co8O56\n_chemical_formula_sum \"Ca8 Mn16 Co8 O56\"\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0832 0.7373 0.5079 1.0000\n Ca Ca2 1.0000 0.3227 0.9771 0.8739 1.0000\n Ca Ca3 1.0000 0.6773 0.5229 0.3739 1.0000\n Ca Ca4 1.0000 0.6773 0.0229 0.1261 1.0000\n Ca Ca5 1.0000 0.3227 0.4771 0.6261 1.0000\n Ca Ca6 1.0000 0.0832 0.2373 0.9921 1.0000\n Ca Ca7 1.0000 0.9168 0.2627 0.4921 1.0000\n Ca Ca8 1.0000 0.9168 0.7627 0.0079 1.0000\n Mn Mn1 1.0000 0.8343 0.9804 0.8690 1.0000\n Mn Mn2 1.0000 0.4142 0.6852 0.0156 1.0000\n Mn Mn3 1.0000 0.4142 0.1852 0.4844 1.0000\n Mn Mn4 1.0000 0.5858 0.3148 0.9844 1.0000\n Mn Mn5 1.0000 0.5034 0.7972 0.7097 1.0000\n Mn Mn6 1.0000 0.4966 0.7028 0.2097 1.0000\n Mn Mn7 1.0000 0.4966 0.2028 0.2903 1.0000\n Mn Mn8 1.0000 0.9647 0.1887 0.7903 1.0000\n Mn Mn9 1.0000 0.5858 0.8148 0.5156 1.0000\n Mn Mn10 1.0000 0.8719 0.4773 0.1414 1.0000\n Mn Mn11 1.0000 0.1281 0.0227 0.6414 1.0000\n Mn Mn12 1.0000 0.1281 0.5227 0.8586 1.0000\n Mn Mn13 1.0000 0.1657 0.5196 0.3690 1.0000\n Mn Mn14 1.0000 0.8343 0.4804 0.6310 1.0000\n Mn Mn15 1.0000 0.1657 0.0196 0.1310 1.0000\n Mn Mn16 1.0000 0.8719 0.9773 0.3586 1.0000\n Co Co1 1.0000 0.7123 0.3560 0.6746 1.0000\n Co Co2 1.0000 0.3699 0.4246 0.1746 1.0000\n Co Co3 1.0000 0.3699 0.9246 0.3254 1.0000\n Co Co4 1.0000 0.6301 0.5754 0.8254 1.0000\n Co Co5 1.0000 0.4458 0.1242 0.7538 1.0000\n Co Co6 1.0000 0.0065 0.2472 0.2538 1.0000\n Co Co7 1.0000 0.0065 0.7472 0.2462 1.0000\n Co Co8 1.0000 0.9935 0.7528 0.7462 1.0000\n O O1 1.0000 0.7604 0.9577 0.9790 1.0000\n O O2 1.0000 0.2396 0.5423 0.4790 1.0000\n O O3 1.0000 0.2396 0.0423 0.0210 1.0000\n O O4 1.0000 0.7604 0.4577 0.5210 1.0000\n O O5 1.0000 0.9854 0.8716 0.8563 1.0000\n O O6 1.0000 0.0146 0.6284 0.3563 1.0000\n O O7 1.0000 0.0146 0.1284 0.1437 1.0000\n O O8 1.0000 0.9854 0.3716 0.6437 1.0000\n O O9 1.0000 0.9993 0.1169 0.8553 1.0000\n O O10 1.0000 0.0007 0.3831 0.3553 1.0000\n O O11 1.0000 0.0007 0.8831 0.1447 1.0000\n O O12 1.0000 0.9993 0.6169 0.6447 1.0000\n O O13 1.0000 0.6682 0.9495 0.2862 1.0000\n O O14 1.0000 0.3318 0.5505 0.7862 1.0000\n O O15 1.0000 0.3318 0.0505 0.7138 1.0000\n O O16 1.0000 0.6682 0.4495 0.2138 1.0000\n O O17 1.0000 0.9768 0.1330 0.3590 1.0000\n O O18 1.0000 0.0232 0.3670 0.8590 1.0000\n O O19 1.0000 0.0232 0.8670 0.6410 1.0000\n O O20 1.0000 0.9768 0.6330 0.1410 1.0000\n O O21 1.0000 0.0500 0.8833 0.3408 1.0000\n O O22 1.0000 0.3913 0.8275 0.4410 1.0000\n O O23 1.0000 0.9500 0.6167 0.8408 1.0000\n O O24 1.0000 0.0500 0.3833 0.1592 1.0000\n O O25 1.0000 0.7243 0.7099 0.4823 1.0000\n O O26 1.0000 0.2757 0.7901 0.9823 1.0000\n O O27 1.0000 0.2757 0.2901 0.5177 1.0000\n O O28 1.0000 0.7243 0.2099 0.0177 1.0000\n O O29 1.0000 0.7741 0.9542 0.4676 1.0000\n O O30 1.0000 0.2259 0.5458 0.9676 1.0000\n O O31 1.0000 0.2259 0.0458 0.5324 1.0000\n O O32 1.0000 0.7741 0.4542 0.0324 1.0000\n O O33 1.0000 0.4155 0.2077 0.8969 1.0000\n O O34 1.0000 0.5845 0.2923 0.3969 1.0000\n O O35 1.0000 0.5845 0.7923 0.1031 1.0000\n O O36 1.0000 0.4155 0.7077 0.6031 1.0000\n O O37 1.0000 0.7104 0.2160 0.7582 1.0000\n O O38 1.0000 0.2896 0.2840 0.2582 1.0000\n O O39 1.0000 0.2896 0.7840 0.2418 1.0000\n O O40 1.0000 0.7104 0.7160 0.7418 1.0000\n O O41 1.0000 0.6257 0.4509 0.7059 1.0000\n O O42 1.0000 0.3743 0.0491 0.2059 1.0000\n O O43 1.0000 0.3743 0.5491 0.2941 1.0000\n O O44 1.0000 0.6257 0.9509 0.7941 1.0000\n O O45 1.0000 0.2699 0.2948 0.7333 1.0000\n O O46 1.0000 0.7301 0.2052 0.2333 1.0000\n O O47 1.0000 0.7301 0.7052 0.2667 1.0000\n O O48 1.0000 0.2699 0.7948 0.7667 1.0000\n O O49 1.0000 0.6172 0.4107 0.8806 1.0000\n O O50 1.0000 0.3828 0.0893 0.3806 1.0000\n O O51 1.0000 0.3828 0.5893 0.1194 1.0000\n O O52 1.0000 0.6172 0.9107 0.6194 1.0000\n O O53 1.0000 0.3913 0.3275 0.0590 1.0000\n O O54 1.0000 0.6087 0.1725 0.5590 1.0000\n O O55 1.0000 0.6087 0.6725 0.9410 1.0000\n O O56 1.0000 0.9500 0.1167 0.6592 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bda3be5a-fcf5-4738-bc00-292b2944eaa2", "mp_id": "mp-1042896", "action_prompt": "Rotate all surrounding atoms within 3.7291 angstrom of the center atom at index 8 by 119.4241 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ge2BiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2BiO6\n_chemical_formula_sum 'Ge4 Bi2 O12'\n_cell_volume 278.6515\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.2187 0.3758 0.7497 1\n Ge Ge1 1 0.6242 0.7813 0.7503 1\n Ge Ge2 1 0.7813 0.6242 0.2503 1\n Ge Ge3 1 0.3758 0.2187 0.2497 1\n Bi Bi4 1 0.1235 0.8765 0.7500 1\n Bi Bi5 1 0.8765 0.1235 0.2500 1\n O O6 1 0.3885 0.3327 0.4888 1\n O O7 1 0.6673 0.6115 0.0112 1\n O O8 1 0.6115 0.6673 0.5112 1\n O O9 1 0.3327 0.3885 0.9888 1\n O O10 1 0.5953 0.0930 0.1836 1\n O O11 1 0.9070 0.4047 0.3164 1\n O O12 1 0.4047 0.9070 0.8164 1\n O O13 1 0.0930 0.5953 0.6836 1\n O O14 1 0.0559 0.1775 0.8608 1\n O O15 1 0.8225 0.9441 0.6392 1\n O O16 1 0.9441 0.8225 0.1392 1\n O O17 1 0.1775 0.0559 0.3608 1\n", "output": "data_image0\n_chemical_formula_structural Ge4Bi2O12\n_chemical_formula_sum \"Ge4 Bi2 O12\"\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0000 0.9206 0.3634 0.8212 1.0000\n Ge Ge2 1.0000 0.7572 0.8559 0.3168 1.0000\n Ge Ge3 1.0000 0.3895 0.5805 0.5047 1.0000\n Ge Ge4 1.0000 0.3758 0.2187 0.2497 1.0000\n Bi Bi1 1.0000 0.1235 0.8765 0.7500 1.0000\n Bi Bi2 1.0000 0.8765 0.1235 0.2500 1.0000\n O O1 1.0000 0.6986 0.2766 0.8148 1.0000\n O O2 1.0000 0.2624 0.4748 0.8052 1.0000\n O O3 1.0000 0.6115 0.6673 0.5112 1.0000\n O O4 1.0000 0.0477 0.4691 0.5207 1.0000\n O O5 1.0000 0.4574 0.9840 0.8165 1.0000\n O O6 1.0000 0.4214 0.4014 0.3355 1.0000\n O O7 1.0000 0.8527 0.9599 0.5094 1.0000\n O O8 1.0000 0.8887 0.5425 0.9904 1.0000\n O O9 1.0000 0.0559 0.1775 0.8608 1.0000\n O O10 1.0000 0.6057 0.0279 0.1523 1.0000\n O O11 1.0000 0.2446 0.7815 0.3774 1.0000\n O O12 1.0000 0.1775 0.0559 0.3608 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "63addc25-fd86-4e04-b29d-5893bc7eb5e8", "mp_id": "mp-1043828", "action_prompt": "Rotate all surrounding atoms within 2.5284 angstrom of the center atom at index 0 by 140.8007 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTiBi(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiBi(PO4)3\n_chemical_formula_sum 'Mg2 Ti2 Bi2 P6 O24'\n_cell_volume 461.6665\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9932 0.9932 0.9932 1\n Mg Mg1 1 0.4932 0.4932 0.4932 1\n Ti Ti2 1 0.1490 0.1490 0.1490 1\n Ti Ti3 1 0.6490 0.6490 0.6490 1\n Bi Bi4 1 0.3322 0.3322 0.3322 1\n Bi Bi5 1 0.8322 0.8322 0.8322 1\n P P6 1 0.0653 0.4289 0.7601 1\n P P7 1 0.4289 0.7601 0.0653 1\n P P8 1 0.7601 0.0653 0.4289 1\n P P9 1 0.2601 0.9289 0.5653 1\n P P10 1 0.5653 0.2601 0.9289 1\n P P11 1 0.9289 0.5653 0.2601 1\n O O12 1 0.0582 0.5633 0.3432 1\n O O13 1 0.3432 0.0582 0.5633 1\n O O14 1 0.0691 0.2353 0.9062 1\n O O15 1 0.5633 0.3432 0.0582 1\n O O16 1 0.0633 0.5582 0.8432 1\n O O17 1 0.2432 0.4175 0.5933 1\n O O18 1 0.2353 0.9062 0.0691 1\n O O19 1 0.4175 0.5933 0.2432 1\n O O20 1 0.2067 0.0068 0.3785 1\n O O21 1 0.5933 0.2432 0.4175 1\n O O22 1 0.0933 0.9175 0.7432 1\n O O23 1 0.3785 0.2067 0.0068 1\n O O24 1 0.5582 0.8432 0.0633 1\n O O25 1 0.9062 0.0691 0.2353 1\n O O26 1 0.4062 0.7353 0.5691 1\n O O27 1 0.8432 0.0633 0.5582 1\n O O28 1 0.5691 0.4062 0.7353 1\n O O29 1 0.7432 0.0933 0.9175 1\n O O30 1 0.7353 0.5691 0.4062 1\n O O31 1 0.0068 0.3785 0.2067 1\n O O32 1 0.5068 0.7067 0.8785 1\n O O33 1 0.9175 0.7432 0.0933 1\n O O34 1 0.7067 0.8785 0.5068 1\n O O35 1 0.8785 0.5068 0.7067 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Ti2Bi2P6O24\n_chemical_formula_sum \"Mg2 Ti2 Bi2 P6 O24\"\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9932 0.9932 0.9932 1.0000\n Mg Mg2 1.0000 0.4932 0.4932 0.4932 1.0000\n Ti Ti1 1.0000 0.1490 0.1490 0.1490 1.0000\n Ti Ti2 1.0000 0.6490 0.6490 0.6490 1.0000\n Bi Bi1 1.0000 0.3322 0.3322 0.3322 1.0000\n Bi Bi2 1.0000 0.8322 0.8322 0.8322 1.0000\n P P1 1.0000 0.0653 0.4289 0.7601 1.0000\n P P2 1.0000 0.4289 0.7601 0.0653 1.0000\n P P3 1.0000 0.7601 0.0653 0.4289 1.0000\n P P4 1.0000 0.2601 0.9289 0.5653 1.0000\n P P5 1.0000 0.5653 0.2601 0.9289 1.0000\n P P6 1.0000 0.9289 0.5653 0.2601 1.0000\n O O1 1.0000 0.0582 0.5633 0.3432 1.0000\n O O2 1.0000 0.3432 0.0582 0.5633 1.0000\n O O3 1.0000 0.2933 0.3723 0.5800 1.0000\n O O4 1.0000 0.5633 0.3432 0.0582 1.0000\n O O5 1.0000 0.0633 0.5582 0.8432 1.0000\n O O6 1.0000 0.2432 0.4175 0.5933 1.0000\n O O7 1.0000 0.6327 0.4311 0.9505 1.0000\n O O8 1.0000 0.4175 0.5933 0.2432 1.0000\n O O9 1.0000 0.2067 0.0068 0.3785 1.0000\n O O10 1.0000 0.5933 0.2432 0.4175 1.0000\n O O11 1.0000 0.8803 0.8712 0.2868 1.0000\n O O12 1.0000 0.3785 0.2067 0.0068 1.0000\n O O13 1.0000 0.5582 0.8432 0.0633 1.0000\n O O14 1.0000 0.5941 0.0235 0.3434 1.0000\n O O15 1.0000 0.4062 0.7353 0.5691 1.0000\n O O16 1.0000 0.8432 0.0633 0.5582 1.0000\n O O17 1.0000 0.5691 0.4062 0.7353 1.0000\n O O18 1.0000 0.8375 0.4616 0.6631 1.0000\n O O19 1.0000 0.7353 0.5691 0.4062 1.0000\n O O20 1.0000 0.0068 0.3785 0.2067 1.0000\n O O21 1.0000 0.5068 0.7067 0.8785 1.0000\n O O22 1.0000 0.1722 0.5411 0.0350 1.0000\n O O23 1.0000 0.7067 0.8785 0.5068 1.0000\n O O24 1.0000 0.8785 0.5068 0.7067 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2dd16095-4be1-4af6-858d-ed84122fa512", "mp_id": "mp-1044049", "action_prompt": "Rotate all surrounding atoms within 2.4825 angstrom of the center atom at index 14 by 141.4817 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaBi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi3O7\n_chemical_formula_sum 'Ca4 Bi12 O28'\n_cell_volume 722.1922\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6826 0.7500 0.1441 1\n Ca Ca1 1 0.1826 0.2500 0.3559 1\n Ca Ca2 1 0.3174 0.2500 0.8559 1\n Ca Ca3 1 0.8174 0.7500 0.6441 1\n Bi Bi4 1 0.3577 0.9913 0.6334 1\n Bi Bi5 1 0.8577 0.0087 0.8666 1\n Bi Bi6 1 0.6423 0.4913 0.3666 1\n Bi Bi7 1 0.1423 0.5087 0.1334 1\n Bi Bi8 1 0.3213 0.7500 0.8523 1\n Bi Bi9 1 0.8213 0.2500 0.6477 1\n Bi Bi10 1 0.6787 0.2500 0.1477 1\n Bi Bi11 1 0.1787 0.7500 0.3523 1\n Bi Bi12 1 0.8577 0.4913 0.8666 1\n Bi Bi13 1 0.3577 0.5087 0.6334 1\n Bi Bi14 1 0.1423 0.9913 0.1334 1\n Bi Bi15 1 0.6423 0.0087 0.3666 1\n O O16 1 0.9277 0.1272 0.2235 1\n O O17 1 0.4277 0.8728 0.2765 1\n O O18 1 0.0723 0.6272 0.7765 1\n O O19 1 0.5723 0.3728 0.7235 1\n O O20 1 0.0723 0.8728 0.7765 1\n O O21 1 0.5723 0.1272 0.7235 1\n O O22 1 0.9277 0.3728 0.2235 1\n O O23 1 0.4277 0.6272 0.2765 1\n O O24 1 0.4356 0.1251 0.2171 1\n O O25 1 0.9356 0.8749 0.2829 1\n O O26 1 0.5644 0.6251 0.7829 1\n O O27 1 0.0644 0.3749 0.7171 1\n O O28 1 0.5644 0.8749 0.7829 1\n O O29 1 0.0644 0.1251 0.7171 1\n O O30 1 0.4356 0.3749 0.2171 1\n O O31 1 0.9356 0.6251 0.2829 1\n O O32 1 0.1726 0.7500 0.5340 1\n O O33 1 0.6726 0.2500 0.9660 1\n O O34 1 0.8274 0.2500 0.4660 1\n O O35 1 0.3274 0.7500 0.0340 1\n O O36 1 0.1602 0.4150 0.9620 1\n O O37 1 0.6602 0.5850 0.5380 1\n O O38 1 0.8398 0.9150 0.0380 1\n O O39 1 0.3398 0.0850 0.4620 1\n O O40 1 0.8398 0.5850 0.0380 1\n O O41 1 0.3398 0.4150 0.4620 1\n O O42 1 0.1602 0.0850 0.9620 1\n O O43 1 0.6602 0.9150 0.5380 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Bi12O28\n_chemical_formula_sum \"Ca4 Bi12 O28\"\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6826 0.7500 0.1441 1.0000\n Ca Ca2 1.0000 0.1826 0.2500 0.3559 1.0000\n Ca Ca3 1.0000 0.3174 0.2500 0.8559 1.0000\n Ca Ca4 1.0000 0.8174 0.7500 0.6441 1.0000\n Bi Bi1 1.0000 0.3577 0.9913 0.6334 1.0000\n Bi Bi2 1.0000 0.8577 0.0087 0.8666 1.0000\n Bi Bi3 1.0000 0.6423 0.4913 0.3666 1.0000\n Bi Bi4 1.0000 0.1423 0.5087 0.1334 1.0000\n Bi Bi5 1.0000 0.3213 0.7500 0.8523 1.0000\n Bi Bi6 1.0000 0.8213 0.2500 0.6477 1.0000\n Bi Bi7 1.0000 0.6787 0.2500 0.1477 1.0000\n Bi Bi8 1.0000 0.1787 0.7500 0.3523 1.0000\n Bi Bi9 1.0000 0.8577 0.4913 0.8666 1.0000\n Bi Bi10 1.0000 0.3577 0.5087 0.6334 1.0000\n Bi Bi11 1.0000 0.1423 0.9913 0.1334 1.0000\n Bi Bi12 1.0000 0.6423 0.0087 0.3666 1.0000\n O O1 1.0000 0.9277 0.7236 0.5992 1.0000\n O O2 1.0000 0.4277 0.8728 0.2765 1.0000\n O O3 1.0000 0.0723 0.6272 0.7765 1.0000\n O O4 1.0000 0.5723 0.3728 0.7235 1.0000\n O O5 1.0000 0.0723 0.8728 0.7765 1.0000\n O O6 1.0000 0.5723 0.1272 0.7235 1.0000\n O O7 1.0000 0.9277 0.3728 0.2235 1.0000\n O O8 1.0000 0.4277 0.6272 0.2765 1.0000\n O O9 1.0000 0.4356 0.7213 0.6056 1.0000\n O O10 1.0000 0.9356 0.1757 0.0887 1.0000\n O O11 1.0000 0.5644 0.6251 0.7829 1.0000\n O O12 1.0000 0.0644 0.3749 0.7171 1.0000\n O O13 1.0000 0.5644 0.8749 0.7829 1.0000\n O O14 1.0000 0.0644 0.1251 0.7171 1.0000\n O O15 1.0000 0.4356 0.3749 0.2171 1.0000\n O O16 1.0000 0.9356 0.6251 0.2829 1.0000\n O O17 1.0000 0.1726 0.7500 0.5340 1.0000\n O O18 1.0000 0.6726 0.2500 0.9660 1.0000\n O O19 1.0000 0.8274 0.2500 0.4660 1.0000\n O O20 1.0000 0.3274 0.7500 0.0340 1.0000\n O O21 1.0000 0.1602 0.4150 0.9620 1.0000\n O O22 1.0000 0.6602 0.5850 0.5380 1.0000\n O O23 1.0000 0.8398 0.9914 0.2554 1.0000\n O O24 1.0000 0.3398 0.0850 0.4620 1.0000\n O O25 1.0000 0.8398 0.5850 0.0380 1.0000\n O O26 1.0000 0.3398 0.4150 0.4620 1.0000\n O O27 1.0000 0.1602 0.2180 0.0477 1.0000\n O O28 1.0000 0.6602 0.9150 0.5380 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c50957fa-ec06-4958-ac96-4ef119cdffc9", "mp_id": "mp-1044636", "action_prompt": "Rotate all surrounding atoms within 2.2942 angstrom of the center atom at index 43 by 246.7399 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y4Cu13Si2(SbO14)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4Cu13Si2(SbO14)2\n_chemical_formula_sum 'Y4 Cu13 Si2 Sb2 O28'\n_cell_volume 606.5290\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0857 0.6528 0.4076 1\n Y Y1 1 0.5096 0.3468 0.4071 1\n Y Y2 1 0.9168 0.3460 0.5923 1\n Y Y3 1 0.4929 0.6529 0.5928 1\n Cu Cu4 1 0.9199 0.6374 0.7441 1\n Cu Cu5 1 0.6586 0.3249 0.1192 1\n Cu Cu6 1 0.3339 0.3623 0.7442 1\n Cu Cu7 1 0.0800 0.3636 0.2553 1\n Cu Cu8 1 0.3402 0.6741 0.8814 1\n Cu Cu9 1 0.3091 0.0006 0.3801 1\n Cu Cu10 1 0.2223 0.6741 0.1190 1\n Cu Cu11 1 0.0021 0.9997 0.0001 1\n Cu Cu12 1 0.4305 0.9993 0.1422 1\n Cu Cu13 1 0.7782 0.3240 0.8806 1\n Cu Cu14 1 0.6631 0.6380 0.2553 1\n Cu Cu15 1 0.5742 0.9980 0.8556 1\n Cu Cu16 1 0.6860 0.0020 0.6188 1\n Si Si17 1 0.2378 0.2903 0.9996 1\n Si Si18 1 0.7631 0.7097 0.9997 1\n Sb Sb19 1 0.8649 1.0000 0.2712 1\n Sb Sb20 1 0.1346 0.9995 0.7283 1\n O O21 1 0.7000 0.4175 0.2486 1\n O O22 1 0.1068 0.3890 0.4214 1\n O O23 1 0.9406 0.3414 0.0002 1\n O O24 1 0.2898 0.1071 0.9992 1\n O O25 1 0.8959 0.6111 0.5796 1\n O O26 1 0.2971 0.5831 0.7516 1\n O O27 1 0.9753 0.1027 0.6116 1\n O O28 1 0.0249 0.8960 0.3873 1\n O O29 1 0.7157 0.8926 0.9987 1\n O O30 1 0.1342 0.8965 0.1478 1\n O O31 1 0.3075 0.3562 0.1083 1\n O O32 1 0.0489 0.5845 0.2491 1\n O O33 1 0.4098 0.8965 0.6116 1\n O O34 1 0.7193 0.1038 0.1481 1\n O O35 1 0.5837 0.6451 0.1084 1\n O O36 1 0.0592 0.6564 0.0003 1\n O O37 1 0.2828 0.8957 0.8505 1\n O O38 1 0.8660 0.1045 0.8501 1\n O O39 1 0.5877 0.1032 0.3877 1\n O O40 1 0.1151 0.1462 0.2768 1\n O O41 1 0.8780 0.8538 0.7277 1\n O O42 1 0.4152 0.3571 0.8913 1\n O O43 1 0.3919 0.1462 0.7235 1\n O O44 1 0.5283 0.3894 0.5786 1\n O O45 1 0.6924 0.6423 0.8916 1\n O O46 1 0.6070 0.8555 0.2744 1\n O O47 1 0.9497 0.4177 0.7518 1\n O O48 1 0.4746 0.6116 0.4215 1\n", "output": "data_image0\n_chemical_formula_structural Y4Cu13Si2Sb2O28\n_chemical_formula_sum \"Y4 Cu13 Si2 Sb2 O28\"\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0857 0.6528 0.4076 1.0000\n Y Y2 1.0000 0.5096 0.3468 0.4071 1.0000\n Y Y3 1.0000 0.9168 0.3460 0.5923 1.0000\n Y Y4 1.0000 0.4929 0.6529 0.5928 1.0000\n Cu Cu1 1.0000 0.9199 0.6374 0.7441 1.0000\n Cu Cu2 1.0000 0.6586 0.3249 0.1192 1.0000\n Cu Cu3 1.0000 0.3979 0.3623 0.7179 1.0000\n Cu Cu4 1.0000 0.0800 0.3636 0.2553 1.0000\n Cu Cu5 1.0000 0.3402 0.6741 0.8814 1.0000\n Cu Cu6 1.0000 0.3091 0.0006 0.3801 1.0000\n Cu Cu7 1.0000 0.2223 0.6741 0.1190 1.0000\n Cu Cu8 1.0000 0.0021 0.9997 0.0001 1.0000\n Cu Cu9 1.0000 0.4305 0.9993 0.1422 1.0000\n Cu Cu10 1.0000 0.7782 0.3240 0.8806 1.0000\n Cu Cu11 1.0000 0.6631 0.6380 0.2553 1.0000\n Cu Cu12 1.0000 0.5742 0.9980 0.8556 1.0000\n Cu Cu13 1.0000 0.1431 0.0020 0.6770 1.0000\n Si Si1 1.0000 0.2378 0.2903 0.9996 1.0000\n Si Si2 1.0000 0.7631 0.7097 0.9997 1.0000\n Sb Sb1 1.0000 0.8649 1.0000 0.2712 1.0000\n Sb Sb2 1.0000 0.2552 0.9995 0.7587 1.0000\n O O1 1.0000 0.7000 0.4175 0.2486 1.0000\n O O2 1.0000 0.1068 0.3890 0.4214 1.0000\n O O3 1.0000 0.9406 0.3414 0.0002 1.0000\n O O4 1.0000 0.2898 0.1071 0.9992 1.0000\n O O5 1.0000 0.8959 0.6111 0.5796 1.0000\n O O6 1.0000 0.2971 0.5831 0.7516 1.0000\n O O7 1.0000 0.9753 0.1027 0.6116 1.0000\n O O8 1.0000 0.0249 0.8960 0.3873 1.0000\n O O9 1.0000 0.7157 0.8926 0.9987 1.0000\n O O10 1.0000 0.1342 0.8965 0.1478 1.0000\n O O11 1.0000 0.3075 0.3562 0.1083 1.0000\n O O12 1.0000 0.0489 0.5845 0.2491 1.0000\n O O13 1.0000 0.4098 0.8965 0.6116 1.0000\n O O14 1.0000 0.7193 0.1038 0.1481 1.0000\n O O15 1.0000 0.5837 0.6451 0.1084 1.0000\n O O16 1.0000 0.0592 0.6564 0.0003 1.0000\n O O17 1.0000 0.2828 0.8957 0.8505 1.0000\n O O18 1.0000 0.8660 0.1045 0.8501 1.0000\n O O19 1.0000 0.5877 0.1032 0.3877 1.0000\n O O20 1.0000 0.1151 0.1462 0.2768 1.0000\n O O21 1.0000 0.8780 0.8538 0.7277 1.0000\n O O22 1.0000 0.4152 0.3571 0.8913 1.0000\n O O23 1.0000 0.3919 0.1462 0.7235 1.0000\n O O24 1.0000 0.5283 0.3894 0.5786 1.0000\n O O25 1.0000 0.6924 0.6423 0.8916 1.0000\n O O26 1.0000 0.6070 0.8555 0.2744 1.0000\n O O27 1.0000 0.9497 0.4177 0.7518 1.0000\n O O28 1.0000 0.4746 0.6116 0.4215 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8f603c78-3007-4afe-9c8d-a3c04a4faf30", "mp_id": "mp-1045786", "action_prompt": "Rotate all surrounding atoms within 1.7946 angstrom of the center atom at index 31 by 46.5732 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi(PO3)4\n_chemical_formula_sum 'Mg2 Ni2 P8 O24'\n_cell_volume 437.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9527 0.0473 0.7500 1\n Mg Mg1 1 0.0473 0.9527 0.2500 1\n Ni Ni2 1 0.5000 0.0000 0.0000 1\n Ni Ni3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3141 0.2935 0.6974 1\n P P5 1 0.7065 0.6859 0.8026 1\n P P6 1 0.6859 0.7065 0.3026 1\n P P7 1 0.2935 0.3141 0.1974 1\n P P8 1 0.7312 0.2508 0.4791 1\n P P9 1 0.7492 0.2688 0.0209 1\n P P10 1 0.2688 0.7492 0.5209 1\n P P11 1 0.2508 0.7312 0.9791 1\n O O12 1 0.3167 0.5309 0.6514 1\n O O13 1 0.4691 0.6833 0.8486 1\n O O14 1 0.6833 0.4691 0.3486 1\n O O15 1 0.5309 0.3167 0.1514 1\n O O16 1 0.5045 0.2086 0.5691 1\n O O17 1 0.7914 0.4955 0.9309 1\n O O18 1 0.4955 0.7914 0.4309 1\n O O19 1 0.2086 0.5045 0.0691 1\n O O20 1 0.3447 0.1920 0.8491 1\n O O21 1 0.8080 0.6553 0.6509 1\n O O22 1 0.6553 0.8080 0.1509 1\n O O23 1 0.1920 0.3447 0.3491 1\n O O24 1 0.1237 0.2805 0.6752 1\n O O25 1 0.7195 0.8763 0.8248 1\n O O26 1 0.8763 0.7195 0.3248 1\n O O27 1 0.2805 0.1237 0.1752 1\n O O28 1 0.8145 0.2852 0.5835 1\n O O29 1 0.7148 0.1855 0.9165 1\n O O30 1 0.1855 0.7148 0.4165 1\n O O31 1 0.2852 0.8145 0.0835 1\n O O32 1 0.8487 0.0883 0.4053 1\n O O33 1 0.9117 0.1513 0.0947 1\n O O34 1 0.1513 0.9117 0.5947 1\n O O35 1 0.0883 0.8487 0.9053 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Ni2P8O24\n_chemical_formula_sum \"Mg2 Ni2 P8 O24\"\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9527 0.0473 0.7500 1.0000\n Mg Mg2 1.0000 0.0473 0.9527 0.2500 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3141 0.2935 0.6974 1.0000\n P P2 1.0000 0.7065 0.6859 0.8026 1.0000\n P P3 1.0000 0.6859 0.7065 0.3026 1.0000\n P P4 1.0000 0.2935 0.3141 0.1974 1.0000\n P P5 1.0000 0.7312 0.2508 0.4791 1.0000\n P P6 1.0000 0.7492 0.2688 0.0209 1.0000\n P P7 1.0000 0.2688 0.7492 0.5209 1.0000\n P P8 1.0000 0.3416 0.7431 0.9494 1.0000\n O O1 1.0000 0.3167 0.5309 0.6514 1.0000\n O O2 1.0000 0.4691 0.6833 0.8486 1.0000\n O O3 1.0000 0.6833 0.4691 0.3486 1.0000\n O O4 1.0000 0.5309 0.3167 0.1514 1.0000\n O O5 1.0000 0.5045 0.2086 0.5691 1.0000\n O O6 1.0000 0.7914 0.4955 0.9309 1.0000\n O O7 1.0000 0.4955 0.7914 0.4309 1.0000\n O O8 1.0000 0.2086 0.5045 0.0691 1.0000\n O O9 1.0000 0.3447 0.1920 0.8491 1.0000\n O O10 1.0000 0.8080 0.6553 0.6509 1.0000\n O O11 1.0000 0.6553 0.8080 0.1509 1.0000\n O O12 1.0000 0.1920 0.3447 0.3491 1.0000\n O O13 1.0000 0.1237 0.2805 0.6752 1.0000\n O O14 1.0000 0.7195 0.8763 0.8248 1.0000\n O O15 1.0000 0.8763 0.7195 0.3248 1.0000\n O O16 1.0000 0.2805 0.1237 0.1752 1.0000\n O O17 1.0000 0.8145 0.2852 0.5835 1.0000\n O O18 1.0000 0.7148 0.1855 0.9165 1.0000\n O O19 1.0000 0.1855 0.7148 0.4165 1.0000\n O O20 1.0000 0.2852 0.8145 0.0835 1.0000\n O O21 1.0000 0.8487 0.0883 0.4053 1.0000\n O O22 1.0000 0.9117 0.1513 0.0947 1.0000\n O O23 1.0000 0.1513 0.9117 0.5947 1.0000\n O O24 1.0000 0.0883 0.8487 0.9053 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a320855d-9d8c-4664-bef1-8c7135879261", "mp_id": "mp-1045992", "action_prompt": "Rotate all surrounding atoms within 2.5839 angstrom of the center atom at index 10 by 264.4301 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca4 Cu4 O8'\n_cell_volume 211.7629\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2131 0.9191 0.8211 1\n Ca Ca1 1 0.7869 0.0809 0.1789 1\n Ca Ca2 1 0.3377 0.1881 0.5457 1\n Ca Ca3 1 0.6623 0.8119 0.4543 1\n Cu Cu4 1 0.1135 0.7279 0.1052 1\n Cu Cu5 1 0.5557 0.5515 0.6878 1\n Cu Cu6 1 0.4443 0.4485 0.3122 1\n Cu Cu7 1 0.8865 0.2721 0.8948 1\n O O8 1 0.3390 0.1762 0.9981 1\n O O9 1 0.0167 0.5939 0.2691 1\n O O10 1 0.9833 0.4061 0.7309 1\n O O11 1 0.6610 0.8238 0.0019 1\n O O12 1 0.2357 0.9734 0.3408 1\n O O13 1 0.1174 0.6904 0.6357 1\n O O14 1 0.7643 0.0266 0.6592 1\n O O15 1 0.8826 0.3096 0.3643 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu4O8\n_chemical_formula_sum \"Ca4 Cu4 O8\"\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2131 0.9191 0.8211 1.0000\n Ca Ca2 1.0000 0.7869 0.0809 0.1789 1.0000\n Ca Ca3 1.0000 0.3377 0.1881 0.5457 1.0000\n Ca Ca4 1.0000 0.6623 0.8119 0.4543 1.0000\n Cu Cu1 1.0000 0.1135 0.7279 0.1052 1.0000\n Cu Cu2 1.0000 0.5042 0.4496 0.8759 1.0000\n Cu Cu3 1.0000 0.4443 0.4485 0.3122 1.0000\n Cu Cu4 1.0000 0.8778 0.2348 0.5750 1.0000\n O O1 1.0000 0.3390 0.1762 0.9981 1.0000\n O O2 1.0000 0.0167 0.5939 0.2691 1.0000\n O O3 1.0000 0.9833 0.4061 0.7309 1.0000\n O O4 1.0000 0.6610 0.8238 0.0019 1.0000\n O O5 1.0000 0.2357 0.9734 0.3408 1.0000\n O O6 1.0000 0.0217 0.5026 0.0164 1.0000\n O O7 1.0000 0.7643 0.0266 0.6592 1.0000\n O O8 1.0000 0.8826 0.3096 0.3643 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "10b58c40-e6ac-429c-9107-dc6053028a1c", "mp_id": "mp-1046286", "action_prompt": "Rotate all surrounding atoms within 3.0269 angstrom of the center atom at index 6 by 305.7547 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca2Ta2WO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Ta2WO8\n_chemical_formula_sum 'Ca4 Ta4 W2 O16'\n_cell_volume 338.0663\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8781 0.5460 0.5168 1\n Ca Ca1 1 0.4540 0.1219 0.4832 1\n Ca Ca2 1 0.1203 0.4748 0.9881 1\n Ca Ca3 1 0.5252 0.8797 0.0119 1\n Ta Ta4 1 0.0169 0.7590 0.5078 1\n Ta Ta5 1 0.2410 0.9831 0.4922 1\n Ta Ta6 1 0.9755 0.2561 0.0138 1\n Ta Ta7 1 0.7439 0.0245 0.9862 1\n W W8 1 0.6352 0.3648 0.5000 1\n W W9 1 0.3682 0.6318 0.0000 1\n O O10 1 0.0771 0.7722 0.8548 1\n O O11 1 0.2278 0.9229 0.1452 1\n O O12 1 0.9438 0.1874 0.6738 1\n O O13 1 0.8126 0.0562 0.3262 1\n O O14 1 0.3068 0.5827 0.3535 1\n O O15 1 0.4173 0.6932 0.6465 1\n O O16 1 0.6904 0.4254 0.1534 1\n O O17 1 0.5746 0.3096 0.8466 1\n O O18 1 0.8811 0.7665 0.2338 1\n O O19 1 0.2335 0.1189 0.7662 1\n O O20 1 0.4698 0.1531 0.0802 1\n O O21 1 0.8469 0.5302 0.9198 1\n O O22 1 0.5240 0.8459 0.4163 1\n O O23 1 0.1541 0.4760 0.5837 1\n O O24 1 0.7557 0.8777 0.7280 1\n O O25 1 0.1223 0.2443 0.2720 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Ta4W2O16\n_chemical_formula_sum \"Ca4 Ta4 W2 O16\"\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8781 0.5460 0.5168 1.0000\n Ca Ca2 1.0000 0.4540 0.1219 0.4832 1.0000\n Ca Ca3 1.0000 0.1203 0.4748 0.9881 1.0000\n Ca Ca4 1.0000 0.5252 0.8797 0.0119 1.0000\n Ta Ta1 1.0000 0.0169 0.7590 0.5078 1.0000\n Ta Ta2 1.0000 0.2410 0.9831 0.4922 1.0000\n Ta Ta3 1.0000 0.9755 0.2561 0.0138 1.0000\n Ta Ta4 1.0000 0.7439 0.0245 0.9862 1.0000\n W W1 1.0000 0.6352 0.3648 0.5000 1.0000\n W W2 1.0000 0.3682 0.6318 0.0000 1.0000\n O O1 1.0000 0.0771 0.7722 0.8548 1.0000\n O O2 1.0000 0.3694 0.9192 0.4025 1.0000\n O O3 1.0000 0.2674 0.1898 0.5035 1.0000\n O O4 1.0000 0.8126 0.0562 0.3262 1.0000\n O O5 1.0000 0.3068 0.5827 0.3535 1.0000\n O O6 1.0000 0.4173 0.6932 0.6465 1.0000\n O O7 1.0000 0.8105 0.4232 0.3122 1.0000\n O O8 1.0000 0.5746 0.3096 0.8466 1.0000\n O O9 1.0000 0.8811 0.7665 0.2338 1.0000\n O O10 1.0000 0.8995 0.1057 0.6924 1.0000\n O O11 1.0000 0.4698 0.1531 0.0802 1.0000\n O O12 1.0000 0.2082 0.5380 0.3729 1.0000\n O O13 1.0000 0.5240 0.8459 0.4163 1.0000\n O O14 1.0000 0.1541 0.4760 0.5837 1.0000\n O O15 1.0000 0.7557 0.8777 0.7280 1.0000\n O O16 1.0000 0.5759 0.2276 0.4383 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1c09f691-34e6-41b5-bfb8-4eaf37ba1353", "mp_id": "mp-1047007", "action_prompt": "Rotate all surrounding atoms within 3.2910 angstrom of the center atom at index 13 by 243.8411 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca(SnO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SnO2)2\n_chemical_formula_sum 'Ca2 Sn4 O8'\n_cell_volume 225.6915\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3591 0.6091 0.7500 1\n Ca Ca1 1 0.6409 0.3909 0.2500 1\n Sn Sn2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.5000 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.7945 0.3012 0.0067 1\n O O7 1 0.2118 0.2488 0.9629 1\n O O8 1 0.7859 0.2488 0.5371 1\n O O9 1 0.2055 0.2122 0.5067 1\n O O10 1 0.2141 0.7512 0.4629 1\n O O11 1 0.7882 0.7512 0.0371 1\n O O12 1 0.7945 0.7878 0.4933 1\n O O13 1 0.2055 0.6988 0.9933 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Sn4O8\n_chemical_formula_sum \"Ca2 Sn4 O8\"\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5471 0.9108 0.1450 1.0000\n Ca Ca2 1.0000 0.6409 0.3909 0.2500 1.0000\n Sn Sn1 1.0000 0.8900 0.6022 0.8315 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sn Sn3 1.0000 0.5045 0.0131 0.6252 1.0000\n Sn Sn4 1.0000 0.5255 0.4903 0.1780 1.0000\n O O1 1.0000 0.7945 0.3012 0.0067 1.0000\n O O2 1.0000 0.9154 0.6271 0.4388 1.0000\n O O3 1.0000 0.9332 0.0334 0.9095 1.0000\n O O4 1.0000 0.3577 0.0542 0.8952 1.0000\n O O5 1.0000 0.8049 0.2166 0.6481 1.0000\n O O6 1.0000 0.8227 0.6230 0.1188 1.0000\n O O7 1.0000 0.7945 0.7878 0.4933 1.0000\n O O8 1.0000 0.2055 0.6988 0.9933 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7d3272b7-1a9e-44b5-aa66-7e1d232086db", "mp_id": "mp-1047085", "action_prompt": "Rotate all surrounding atoms within 3.4818 angstrom of the center atom at index 2 by 117.3455 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2Mn2GaO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Mn2GaO7\n_chemical_formula_sum 'Sr4 Mn4 Ga2 O14'\n_cell_volume 360.0155\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3305 0.8404 0.4853 1\n Sr Sr1 1 0.6695 0.1548 0.5099 1\n Sr Sr2 1 0.8551 0.3404 0.5099 1\n Sr Sr3 1 0.1449 0.6548 0.4853 1\n Mn Mn4 1 0.5680 0.5701 0.9869 1\n Mn Mn5 1 0.9168 0.9189 0.9869 1\n Mn Mn6 1 0.0832 0.0701 0.0021 1\n Mn Mn7 1 0.4320 0.4189 0.0021 1\n Ga Ga8 1 0.6809 0.7915 0.9724 1\n Ga Ga9 1 0.3191 0.2915 0.1107 1\n O O10 1 0.1725 0.1705 0.4971 1\n O O11 1 0.6416 0.1514 0.2930 1\n O O12 1 0.1734 0.6705 0.9980 1\n O O13 1 0.1410 0.1595 0.9412 1\n O O14 1 0.3341 0.3311 0.4931 1\n O O15 1 0.3380 0.8311 0.9970 1\n O O16 1 0.3584 0.6514 0.5098 1\n O O17 1 0.8266 0.8246 0.4971 1\n O O18 1 0.8275 0.3246 0.9980 1\n O O19 1 0.7183 0.6595 0.0185 1\n O O20 1 0.8590 0.8002 0.0185 1\n O O21 1 0.2817 0.3002 0.9412 1\n O O22 1 0.6659 0.1590 0.9970 1\n O O23 1 0.6620 0.6590 0.4931 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Mn4Ga2O14\n_chemical_formula_sum \"Sr4 Mn4 Ga2 O14\"\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3305 0.8404 0.4853 1.0000\n Sr Sr2 1.0000 0.6695 0.1548 0.5099 1.0000\n Sr Sr3 1.0000 0.8551 0.3404 0.5099 1.0000\n Sr Sr4 1.0000 0.1449 0.6548 0.4853 1.0000\n Mn Mn1 1.0000 0.5680 0.5701 0.9869 1.0000\n Mn Mn2 1.0000 0.4419 0.1443 0.8580 1.0000\n Mn Mn3 1.0000 0.0832 0.0701 0.0021 1.0000\n Mn Mn4 1.0000 0.2883 0.8358 0.3195 1.0000\n Ga Ga1 1.0000 0.9662 0.1050 0.6609 1.0000\n Ga Ga2 1.0000 0.7670 0.6842 0.9584 1.0000\n O O1 1.0000 0.8436 0.2819 0.2381 1.0000\n O O2 1.0000 0.5537 0.4601 0.4774 1.0000\n O O3 1.0000 0.1769 0.0317 0.4210 1.0000\n O O4 1.0000 0.1410 0.1595 0.9412 1.0000\n O O5 1.0000 0.3341 0.3311 0.4931 1.0000\n O O6 1.0000 0.3380 0.8311 0.9970 1.0000\n O O7 1.0000 0.3584 0.6514 0.5098 1.0000\n O O8 1.0000 0.8266 0.8246 0.4971 1.0000\n O O9 1.0000 0.8275 0.3246 0.9980 1.0000\n O O10 1.0000 0.7183 0.6595 0.0185 1.0000\n O O11 1.0000 0.4701 0.9783 0.9457 1.0000\n O O12 1.0000 0.6082 0.9306 0.8672 1.0000\n O O13 1.0000 0.6281 0.8214 0.5529 1.0000\n O O14 1.0000 0.3344 0.4872 0.0738 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2a536b75-ab6c-4e16-b7f5-4a87ed08c601", "mp_id": "mp-1047504", "action_prompt": "Rotate all surrounding atoms within 3.7226 angstrom of the center atom at index 3 by 265.7327 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zn2TeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2TeWO6\n_chemical_formula_sum 'Zn2 Te1 W1 O6'\n_cell_volume 195.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4352 0.6398 0.9977 1\n Zn Zn1 1 0.7481 0.4928 0.3209 1\n Te Te2 1 0.4998 0.1011 0.6119 1\n W W3 1 0.0102 0.0107 0.9502 1\n O O4 1 0.7707 0.9399 0.1184 1\n O O5 1 0.1610 0.9645 0.6835 1\n O O6 1 0.2007 0.8282 0.0033 1\n O O7 1 0.2107 0.3555 0.0882 1\n O O8 1 0.5810 0.4613 0.7648 1\n O O9 1 0.7239 0.0297 0.7779 1\n", "output": "data_image0\n_chemical_formula_structural Zn2TeWO6\n_chemical_formula_sum \"Zn2 Te1 W1 O6\"\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4616 0.1933 0.9977 1.0000\n Zn Zn2 1.0000 0.7481 0.4928 0.3209 1.0000\n Te Te1 1.0000 0.8123 0.3022 0.6119 1.0000\n W W1 1.0000 0.0102 0.0107 0.9502 1.0000\n O O1 1.0000 0.6157 0.9806 0.1184 1.0000\n O O2 1.0000 0.8087 0.6281 0.6835 1.0000\n O O3 1.0000 0.5027 0.3992 0.0033 1.0000\n O O4 1.0000 0.0890 0.6513 0.0882 1.0000\n O O5 1.0000 0.5400 0.3041 0.7648 1.0000\n O O6 1.0000 0.0679 0.6379 0.7779 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "88545925-03ae-46cc-83cf-ab62f2dada06", "mp_id": "mp-1047641", "action_prompt": "Rotate all surrounding atoms within 2.8403 angstrom of the center atom at index 5 by 260.8298 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCr2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr2O4\n_chemical_formula_sum 'Mg2 Cr4 O8'\n_cell_volume 139.1100\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6092 0.3908 0.7500 1\n Mg Mg1 1 0.3908 0.6092 0.2500 1\n Cr Cr2 1 0.1332 0.8668 0.0717 1\n Cr Cr3 1 0.8668 0.1332 0.9283 1\n Cr Cr4 1 0.1332 0.8668 0.4283 1\n Cr Cr5 1 0.8668 0.1332 0.5717 1\n O O6 1 0.7703 0.2297 0.3864 1\n O O7 1 0.2297 0.7703 0.6136 1\n O O8 1 0.2297 0.7703 0.8864 1\n O O9 1 0.7703 0.2297 0.1136 1\n O O10 1 0.0367 0.9633 0.2500 1\n O O11 1 0.9633 0.0367 0.7500 1\n O O12 1 0.5000 0.5000 0.0000 1\n O O13 1 0.5000 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Cr4O8\n_chemical_formula_sum \"Mg2 Cr4 O8\"\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6092 0.3908 0.7500 1.0000\n Mg Mg2 1.0000 0.3908 0.6092 0.2500 1.0000\n Cr Cr1 1.0000 0.1332 0.8668 0.0717 1.0000\n Cr Cr2 1.0000 0.8668 0.1332 0.9283 1.0000\n Cr Cr3 1.0000 0.1332 0.8668 0.4283 1.0000\n Cr Cr4 1.0000 0.8668 0.1332 0.5717 1.0000\n O O1 1.0000 0.1972 0.4328 0.3864 1.0000\n O O2 1.0000 0.0472 0.1105 0.6136 1.0000\n O O3 1.0000 0.2297 0.7703 0.8864 1.0000\n O O4 1.0000 0.7703 0.2297 0.1136 1.0000\n O O5 1.0000 0.0367 0.9633 0.2500 1.0000\n O O6 1.0000 0.5365 0.8336 0.7500 1.0000\n O O7 1.0000 0.5000 0.5000 0.0000 1.0000\n O O8 1.0000 0.1222 0.2716 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c917c03-eabb-45ae-b55c-98f70ef33125", "mp_id": "mp-1047798", "action_prompt": "Rotate all surrounding atoms within 3.2236 angstrom of the center atom at index 43 by 247.4314 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu8 Mo8 O32'\n_cell_volume 722.1221\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.8398 0.2158 0.8795 1\n Cu Cu1 1 0.9548 0.6272 0.6142 1\n Cu Cu2 1 0.0452 0.3728 0.3858 1\n Cu Cu3 1 0.1602 0.7842 0.1205 1\n Cu Cu4 1 0.6602 0.2158 0.3795 1\n Cu Cu5 1 0.5452 0.6272 0.1142 1\n Cu Cu6 1 0.3398 0.7842 0.6205 1\n Cu Cu7 1 0.4548 0.3728 0.8858 1\n Mo Mo8 1 0.5502 0.8951 0.8572 1\n Mo Mo9 1 0.9498 0.8951 0.3572 1\n Mo Mo10 1 0.9022 0.4041 0.1409 1\n Mo Mo11 1 0.0502 0.1049 0.6428 1\n Mo Mo12 1 0.0978 0.5959 0.8591 1\n Mo Mo13 1 0.4022 0.5959 0.3591 1\n Mo Mo14 1 0.5978 0.4041 0.6409 1\n Mo Mo15 1 0.4498 0.1049 0.1428 1\n O O16 1 0.7546 0.9591 0.3757 1\n O O17 1 0.0018 0.3503 0.5851 1\n O O18 1 0.3782 0.7930 0.4556 1\n O O19 1 0.8782 0.2070 0.0444 1\n O O20 1 0.7454 0.9591 0.8757 1\n O O21 1 0.2454 0.0409 0.6243 1\n O O22 1 0.9260 0.9103 0.5914 1\n O O23 1 0.0879 0.5142 0.1263 1\n O O24 1 0.4121 0.5142 0.6263 1\n O O25 1 0.1264 0.6854 0.7148 1\n O O26 1 0.6264 0.3146 0.7852 1\n O O27 1 0.9121 0.4858 0.8737 1\n O O28 1 0.0740 0.0897 0.4086 1\n O O29 1 0.4850 0.1265 0.2863 1\n O O30 1 0.7387 0.5840 0.6115 1\n O O31 1 0.7613 0.5840 0.1115 1\n O O32 1 0.9850 0.8735 0.2137 1\n O O33 1 0.5879 0.4858 0.3737 1\n O O34 1 0.5150 0.8735 0.7137 1\n O O35 1 0.6218 0.2070 0.5444 1\n O O36 1 0.4982 0.3503 0.0851 1\n O O37 1 0.8736 0.3146 0.2852 1\n O O38 1 0.2546 0.0409 0.1243 1\n O O39 1 0.5740 0.9103 0.0914 1\n O O40 1 0.1218 0.7930 0.9556 1\n O O41 1 0.2387 0.4160 0.8885 1\n O O42 1 0.9982 0.6497 0.4149 1\n O O43 1 0.5018 0.6497 0.9149 1\n O O44 1 0.4260 0.0897 0.9086 1\n O O45 1 0.2613 0.4160 0.3885 1\n O O46 1 0.3736 0.6854 0.2148 1\n O O47 1 0.0150 0.1265 0.7863 1\n", "output": "data_image0\n_chemical_formula_structural Cu8Mo8O32\n_chemical_formula_sum \"Cu8 Mo8 O32\"\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.8398 0.2158 0.8795 1.0000\n Cu Cu2 1.0000 0.9548 0.6272 0.6142 1.0000\n Cu Cu3 1.0000 0.0452 0.3728 0.3858 1.0000\n Cu Cu4 1.0000 0.1602 0.7842 0.1205 1.0000\n Cu Cu5 1.0000 0.6602 0.2158 0.3795 1.0000\n Cu Cu6 1.0000 0.4946 0.6208 0.2515 1.0000\n Cu Cu7 1.0000 0.3398 0.7842 0.6205 1.0000\n Cu Cu8 1.0000 0.5565 0.3727 0.8943 1.0000\n Mo Mo1 1.0000 0.5559 0.8944 0.9698 1.0000\n Mo Mo2 1.0000 0.9498 0.8951 0.3572 1.0000\n Mo Mo3 1.0000 0.9022 0.4041 0.1409 1.0000\n Mo Mo4 1.0000 0.0502 0.1049 0.6428 1.0000\n Mo Mo5 1.0000 0.0978 0.5959 0.8591 1.0000\n Mo Mo6 1.0000 0.4022 0.5959 0.3591 1.0000\n Mo Mo7 1.0000 0.5978 0.4041 0.6409 1.0000\n Mo Mo8 1.0000 0.4498 0.1049 0.1428 1.0000\n O O1 1.0000 0.7546 0.9591 0.3757 1.0000\n O O2 1.0000 0.0018 0.3503 0.5851 1.0000\n O O3 1.0000 0.3782 0.7930 0.4556 1.0000\n O O4 1.0000 0.8782 0.2070 0.0444 1.0000\n O O5 1.0000 0.4578 0.9579 0.0947 1.0000\n O O6 1.0000 0.2454 0.0409 0.6243 1.0000\n O O7 1.0000 0.9260 0.9103 0.5914 1.0000\n O O8 1.0000 0.0879 0.5142 0.1263 1.0000\n O O9 1.0000 0.4121 0.5142 0.6263 1.0000\n O O10 1.0000 0.1264 0.6854 0.7148 1.0000\n O O11 1.0000 0.6175 0.3131 0.0489 1.0000\n O O12 1.0000 0.9121 0.4858 0.8737 1.0000\n O O13 1.0000 0.0740 0.0897 0.4086 1.0000\n O O14 1.0000 0.4850 0.1265 0.2863 1.0000\n O O15 1.0000 0.7387 0.5840 0.6115 1.0000\n O O16 1.0000 0.7613 0.5840 0.1115 1.0000\n O O17 1.0000 0.9850 0.8735 0.2137 1.0000\n O O18 1.0000 0.5879 0.4858 0.3737 1.0000\n O O19 1.0000 0.7504 0.8719 0.0010 1.0000\n O O20 1.0000 0.6218 0.2070 0.5444 1.0000\n O O21 1.0000 0.5492 0.3438 0.2309 1.0000\n O O22 1.0000 0.8736 0.3146 0.2852 1.0000\n O O23 1.0000 0.2546 0.0409 0.1243 1.0000\n O O24 1.0000 0.5122 0.9036 0.2798 1.0000\n O O25 1.0000 0.1218 0.7930 0.9556 1.0000\n O O26 1.0000 0.6362 0.4168 0.7470 1.0000\n O O27 1.0000 0.9982 0.6497 0.4149 1.0000\n O O28 1.0000 0.5018 0.6497 0.9149 1.0000\n O O29 1.0000 0.5389 0.0899 0.8660 1.0000\n O O30 1.0000 0.2613 0.4160 0.3885 1.0000\n O O31 1.0000 0.3736 0.6854 0.2148 1.0000\n O O32 1.0000 0.0150 0.1265 0.7863 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78d64613-a6e5-4df5-b6aa-858834a75efd", "mp_id": "mp-1048141", "action_prompt": "Rotate all surrounding atoms within 3.8105 angstrom of the center atom at index 17 by 290.8987 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaAlCu4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlCu4O7\n_chemical_formula_sum 'Ba2 Al2 Cu8 O14'\n_cell_volume 307.6491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.5028 1\n Ba Ba1 1 0.3333 0.6667 0.0028 1\n Al Al2 1 0.6667 0.3333 0.8811 1\n Al Al3 1 0.3333 0.6667 0.3811 1\n Cu Cu4 1 0.8227 0.1773 0.1911 1\n Cu Cu5 1 0.6453 0.8227 0.6911 1\n Cu Cu6 1 0.1773 0.3547 0.6911 1\n Cu Cu7 1 0.8227 0.6453 0.1911 1\n Cu Cu8 1 0.3547 0.1773 0.1911 1\n Cu Cu9 1 0.1773 0.8227 0.6911 1\n Cu Cu10 1 0.0000 0.0000 0.4409 1\n Cu Cu11 1 0.0000 0.0000 0.9409 1\n O O12 1 0.8202 0.1798 0.9943 1\n O O13 1 0.6404 0.8202 0.4943 1\n O O14 1 0.1798 0.3596 0.4943 1\n O O15 1 0.8202 0.6404 0.9943 1\n O O16 1 0.3596 0.1798 0.9943 1\n O O17 1 0.1798 0.8202 0.4943 1\n O O18 1 0.0000 0.0000 0.7470 1\n O O19 1 0.0000 0.0000 0.2470 1\n O O20 1 0.4850 0.5150 0.2688 1\n O O21 1 0.9700 0.4850 0.7688 1\n O O22 1 0.5150 0.0300 0.7688 1\n O O23 1 0.4850 0.9700 0.2688 1\n O O24 1 0.5150 0.4850 0.7688 1\n O O25 1 0.0300 0.5150 0.2688 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Al2Cu8O14\n_chemical_formula_sum \"Ba2 Al2 Cu8 O14\"\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8156 0.6313 0.2596 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.0028 1.0000\n Al Al1 1.0000 0.6667 0.3333 0.8811 1.0000\n Al Al2 1.0000 0.4839 0.9678 0.3789 1.0000\n Cu Cu1 1.0000 0.8227 0.1773 0.1911 1.0000\n Cu Cu2 1.0000 0.4686 0.4692 0.5657 1.0000\n Cu Cu3 1.0000 0.1511 0.3023 0.3372 1.0000\n Cu Cu4 1.0000 0.1500 0.2999 0.3007 1.0000\n Cu Cu5 1.0000 0.8325 0.1330 0.0723 1.0000\n Cu Cu6 1.0000 0.0006 0.4692 0.5657 1.0000\n Cu Cu7 1.0000 0.3116 0.6231 0.0748 1.0000\n Cu Cu8 1.0000 0.0000 0.0000 0.9409 1.0000\n O O1 1.0000 0.8202 0.1798 0.9943 1.0000\n O O2 1.0000 0.6404 0.8202 0.4943 1.0000\n O O3 1.0000 0.3279 0.6559 0.2694 1.0000\n O O4 1.0000 0.8202 0.6404 0.9943 1.0000\n O O5 1.0000 0.3596 0.1798 0.9943 1.0000\n O O6 1.0000 0.1798 0.8202 0.4943 1.0000\n O O7 1.0000 0.0379 0.0758 0.1840 1.0000\n O O8 1.0000 0.4849 0.9698 0.0057 1.0000\n O O9 1.0000 0.4850 0.5150 0.2688 1.0000\n O O10 1.0000 0.8324 0.2098 0.4285 1.0000\n O O11 1.0000 0.5238 0.0475 0.2065 1.0000\n O O12 1.0000 0.6384 0.2768 0.4869 1.0000\n O O13 1.0000 0.5150 0.4850 0.7688 1.0000\n O O14 1.0000 0.3298 0.1145 0.2648 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fb04b5f1-b500-4066-a96d-6d1295f4118a", "mp_id": "mp-1048241", "action_prompt": "Rotate all surrounding atoms within 2.3625 angstrom of the center atom at index 7 by 117.9233 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlSb3Se2ClO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb3Se2ClO8\n_chemical_formula_sum 'Al2 Sb6 Se4 Cl2 O16'\n_cell_volume 522.5733\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6676 0.5000 0.5000 1\n Al Al1 1 0.3315 0.0000 0.0000 1\n Sb Sb2 1 0.0020 0.2429 0.7547 1\n Sb Sb3 1 0.0020 0.2429 0.2453 1\n Sb Sb4 1 0.0020 0.7571 0.7547 1\n Sb Sb5 1 0.8659 0.0000 0.0000 1\n Sb Sb6 1 0.1094 0.5000 0.5000 1\n Sb Sb7 1 0.0020 0.7571 0.2453 1\n Se Se8 1 0.5546 0.0000 0.6877 1\n Se Se9 1 0.4461 0.5000 0.8120 1\n Se Se10 1 0.5546 0.0000 0.3123 1\n Se Se11 1 0.4461 0.5000 0.1880 1\n Cl Cl12 1 0.9139 0.5000 0.0000 1\n Cl Cl13 1 0.0867 0.0000 0.5000 1\n O O14 1 0.8606 0.5000 0.6377 1\n O O15 1 0.4676 0.5000 0.6261 1\n O O16 1 0.5345 0.0000 0.1247 1\n O O17 1 0.7033 0.1697 0.6679 1\n O O18 1 0.2975 0.3296 0.1680 1\n O O19 1 0.2975 0.6704 0.1680 1\n O O20 1 0.1440 0.0000 0.8596 1\n O O21 1 0.7033 0.8303 0.6679 1\n O O22 1 0.7033 0.8303 0.3321 1\n O O23 1 0.2975 0.6704 0.8320 1\n O O24 1 0.8606 0.5000 0.3623 1\n O O25 1 0.1440 0.0000 0.1404 1\n O O26 1 0.2975 0.3296 0.8320 1\n O O27 1 0.7033 0.1697 0.3321 1\n O O28 1 0.5345 0.0000 0.8753 1\n O O29 1 0.4676 0.5000 0.3739 1\n", "output": "data_image0\n_chemical_formula_structural Al2Sb6Se4Cl2O16\n_chemical_formula_sum \"Al2 Sb6 Se4 Cl2 O16\"\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6676 0.5000 0.5000 1.0000\n Al Al2 1.0000 0.3315 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.0020 0.2429 0.7547 1.0000\n Sb Sb2 1.0000 0.0020 0.2429 0.2453 1.0000\n Sb Sb3 1.0000 0.0020 0.7571 0.7547 1.0000\n Sb Sb4 1.0000 0.8659 0.0000 0.0000 1.0000\n Sb Sb5 1.0000 0.1094 0.5000 0.5000 1.0000\n Sb Sb6 1.0000 0.0020 0.7571 0.2453 1.0000\n Se Se1 1.0000 0.5546 0.0000 0.6877 1.0000\n Se Se2 1.0000 0.4461 0.5000 0.8120 1.0000\n Se Se3 1.0000 0.5546 0.0000 0.3123 1.0000\n Se Se4 1.0000 0.4461 0.5000 0.1880 1.0000\n Cl Cl1 1.0000 0.9139 0.5000 0.0000 1.0000\n Cl Cl2 1.0000 0.0867 0.0000 0.5000 1.0000\n O O1 1.0000 0.8606 0.5000 0.6377 1.0000\n O O2 1.0000 0.4676 0.5000 0.6261 1.0000\n O O3 1.0000 0.5345 0.0000 0.1247 1.0000\n O O4 1.0000 0.7033 0.1697 0.6679 1.0000\n O O5 1.0000 0.2975 0.3296 0.1680 1.0000\n O O6 1.0000 0.7712 0.6704 0.0888 1.0000\n O O7 1.0000 0.1440 0.0000 0.8596 1.0000\n O O8 1.0000 0.7033 0.8303 0.6679 1.0000\n O O9 1.0000 0.7774 0.8303 0.7472 1.0000\n O O10 1.0000 0.2975 0.6704 0.8320 1.0000\n O O11 1.0000 0.8606 0.5000 0.3623 1.0000\n O O12 1.0000 0.1440 0.0000 0.1404 1.0000\n O O13 1.0000 0.2975 0.3296 0.8320 1.0000\n O O14 1.0000 0.7033 0.1697 0.3321 1.0000\n O O15 1.0000 0.5345 0.0000 0.8753 1.0000\n O O16 1.0000 0.4676 0.5000 0.3738 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ef0221ac-aed2-4430-ab22-d811084bfad2", "mp_id": "mp-1048742", "action_prompt": "Rotate all surrounding atoms within 3.4960 angstrom of the center atom at index 17 by 257.2299 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2Y2Ni2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Y2Ni2O7\n_chemical_formula_sum 'Sr4 Y4 Ni4 O14'\n_cell_volume 365.9457\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8523 0.8355 0.9651 1\n Sr Sr1 1 0.1477 0.1128 0.9832 1\n Sr Sr2 1 0.6296 0.6128 0.9651 1\n Sr Sr3 1 0.3704 0.3355 0.9832 1\n Y Y4 1 0.5000 0.4719 0.9719 1\n Y Y5 1 0.0000 0.9719 0.9719 1\n Y Y6 1 0.2043 0.7676 0.4720 1\n Y Y7 1 0.7957 0.2676 0.5633 1\n Ni Ni8 1 0.9229 0.3928 0.4699 1\n Ni Ni9 1 0.0771 0.5470 0.4699 1\n Ni Ni10 1 0.5771 0.0470 0.4699 1\n Ni Ni11 1 0.4229 0.8928 0.4699 1\n O O12 1 0.8196 0.6686 0.9882 1\n O O13 1 0.1804 0.1686 0.8491 1\n O O14 1 0.7022 0.6712 0.4924 1\n O O15 1 0.2978 0.7902 0.9690 1\n O O16 1 0.3212 0.2902 0.4924 1\n O O17 1 0.6788 0.1712 0.9690 1\n O O18 1 0.1774 0.1464 0.4477 1\n O O19 1 0.8226 0.2703 0.9690 1\n O O20 1 0.8012 0.7703 0.4477 1\n O O21 1 0.1988 0.6464 0.9690 1\n O O22 1 0.3614 0.7898 0.4772 1\n O O23 1 0.6386 0.1157 0.4284 1\n O O24 1 0.1873 0.6157 0.4772 1\n O O25 1 0.8127 0.2898 0.4284 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Y4Ni4O14\n_chemical_formula_sum \"Sr4 Y4 Ni4 O14\"\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1266 0.6468 0.2058 1.0000\n Sr Sr2 1.0000 0.1477 0.1128 0.9832 1.0000\n Sr Sr3 1.0000 0.6296 0.6128 0.9651 1.0000\n Sr Sr4 1.0000 0.6681 0.2740 0.2574 1.0000\n Y Y1 1.0000 0.0715 0.3819 0.5235 1.0000\n Y Y2 1.0000 0.5272 0.7370 0.4510 1.0000\n Y Y3 1.0000 0.2043 0.7676 0.4720 1.0000\n Y Y4 1.0000 0.7957 0.2676 0.5633 1.0000\n Ni Ni1 1.0000 0.9218 0.8178 0.9552 1.0000\n Ni Ni2 1.0000 0.0771 0.5470 0.4699 1.0000\n Ni Ni3 1.0000 0.5771 0.0470 0.4699 1.0000\n Ni Ni4 1.0000 0.3775 0.1729 0.8827 1.0000\n O O1 1.0000 0.8196 0.6686 0.9882 1.0000\n O O2 1.0000 0.1804 0.1686 0.8491 1.0000\n O O3 1.0000 0.2073 0.9935 0.4457 1.0000\n O O4 1.0000 0.2978 0.7902 0.9690 1.0000\n O O5 1.0000 0.3212 0.2902 0.4924 1.0000\n O O6 1.0000 0.6788 0.1712 0.9690 1.0000\n O O7 1.0000 0.7311 0.6647 0.5239 1.0000\n O O8 1.0000 0.0120 0.2415 0.1528 1.0000\n O O9 1.0000 0.8012 0.7703 0.4477 1.0000\n O O10 1.0000 0.1988 0.6464 0.9690 1.0000\n O O11 1.0000 0.1110 0.0927 0.6834 1.0000\n O O12 1.0000 0.6386 0.1157 0.4284 1.0000\n O O13 1.0000 0.1873 0.6157 0.4772 1.0000\n O O14 1.0000 0.6628 0.7854 0.8121 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78b79e31-2be9-40e1-967c-35c3d30fd9e1", "mp_id": "mp-1048819", "action_prompt": "Rotate all surrounding atoms within 3.8714 angstrom of the center atom at index 5 by 190.1724 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti3AlO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3AlO6\n_chemical_formula_sum 'Ti12 Al4 O24'\n_cell_volume 445.8203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1589 0.8411 0.6630 1\n Ti Ti1 1 0.8411 0.1589 0.3370 1\n Ti Ti2 1 0.5000 0.5000 0.0000 1\n Ti Ti3 1 0.1589 0.3178 0.6630 1\n Ti Ti4 1 0.8411 0.6822 0.3370 1\n Ti Ti5 1 0.5000 0.0000 0.0000 1\n Ti Ti6 1 0.0000 0.0000 0.5000 1\n Ti Ti7 1 0.6667 0.3333 0.1799 1\n Ti Ti8 1 0.3333 0.6667 0.8201 1\n Ti Ti9 1 0.6822 0.8411 0.6630 1\n Ti Ti10 1 0.3178 0.1589 0.3370 1\n Ti Ti11 1 0.0000 0.5000 0.0000 1\n Al Al12 1 0.3333 0.6667 0.4593 1\n Al Al13 1 0.0000 0.0000 0.1246 1\n Al Al14 1 0.6667 0.3333 0.5407 1\n Al Al15 1 0.0000 0.0000 0.8754 1\n O O16 1 0.3333 0.6667 0.5821 1\n O O17 1 0.0000 0.0000 0.2470 1\n O O18 1 0.6667 0.3333 0.9352 1\n O O19 1 0.3401 0.1700 0.5801 1\n O O20 1 0.9611 0.4805 0.2600 1\n O O21 1 0.6661 0.8330 0.9153 1\n O O22 1 0.8300 0.1700 0.5801 1\n O O23 1 0.5195 0.4805 0.2600 1\n O O24 1 0.1670 0.8330 0.9153 1\n O O25 1 0.8300 0.6599 0.5801 1\n O O26 1 0.5195 0.0389 0.2600 1\n O O27 1 0.1670 0.3339 0.9153 1\n O O28 1 0.6599 0.8300 0.4199 1\n O O29 1 0.3339 0.1670 0.0847 1\n O O30 1 0.0389 0.5195 0.7400 1\n O O31 1 0.6667 0.3333 0.4179 1\n O O32 1 0.3333 0.6667 0.0649 1\n O O33 1 0.0000 0.0000 0.7530 1\n O O34 1 0.1700 0.8300 0.4199 1\n O O35 1 0.8330 0.1670 0.0847 1\n O O36 1 0.4805 0.5195 0.7400 1\n O O37 1 0.1700 0.3401 0.4199 1\n O O38 1 0.8330 0.6661 0.0847 1\n O O39 1 0.4805 0.9611 0.7400 1\n", "output": "data_image0\n_chemical_formula_structural Ti12Al4O24\n_chemical_formula_sum \"Ti12 Al4 O24\"\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1589 0.8411 0.6630 1.0000\n Ti Ti2 1.0000 0.8411 0.1589 0.3370 1.0000\n Ti Ti3 1.0000 0.0039 0.5079 0.0313 1.0000\n Ti Ti4 1.0000 0.1589 0.3178 0.6630 1.0000\n Ti Ti5 1.0000 0.8411 0.6822 0.3370 1.0000\n Ti Ti6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ti Ti7 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti8 1.0000 0.2911 0.5823 0.8438 1.0000\n Ti Ti9 1.0000 0.4676 0.9352 0.2345 1.0000\n Ti Ti10 1.0000 0.6822 0.8411 0.6630 1.0000\n Ti Ti11 1.0000 0.3178 0.1589 0.3370 1.0000\n Ti Ti12 1.0000 0.5039 0.5079 0.0313 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.4593 1.0000\n Al Al2 1.0000 0.9690 0.9379 0.8773 1.0000\n Al Al3 1.0000 0.6667 0.3333 0.5407 1.0000\n Al Al4 1.0000 0.7819 0.5639 0.1384 1.0000\n O O1 1.0000 0.3333 0.6667 0.5821 1.0000\n O O2 1.0000 0.0000 0.0000 0.2470 1.0000\n O O3 1.0000 0.1030 0.2060 0.1004 1.0000\n O O4 1.0000 0.3401 0.1700 0.5801 1.0000\n O O5 1.0000 0.9611 0.4805 0.2600 1.0000\n O O6 1.0000 0.6116 0.7240 0.1513 1.0000\n O O7 1.0000 0.8300 0.1700 0.5801 1.0000\n O O8 1.0000 0.5195 0.4805 0.2600 1.0000\n O O9 1.0000 0.1125 0.7240 0.1513 1.0000\n O O10 1.0000 0.8300 0.6599 0.5801 1.0000\n O O11 1.0000 0.4161 0.8321 0.7465 1.0000\n O O12 1.0000 0.6077 0.2153 0.1200 1.0000\n O O13 1.0000 0.6599 0.8300 0.4199 1.0000\n O O14 1.0000 0.1472 0.7935 0.9271 1.0000\n O O15 1.0000 0.0389 0.5195 0.7400 1.0000\n O O16 1.0000 0.6667 0.3333 0.4179 1.0000\n O O17 1.0000 0.6558 0.3115 0.9779 1.0000\n O O18 1.0000 0.0000 0.0000 0.7530 1.0000\n O O19 1.0000 0.1700 0.8300 0.4199 1.0000\n O O20 1.0000 0.6463 0.7935 0.9271 1.0000\n O O21 1.0000 0.4805 0.5195 0.7400 1.0000\n O O22 1.0000 0.1700 0.3401 0.4199 1.0000\n O O23 1.0000 0.1511 0.3022 0.9583 1.0000\n O O24 1.0000 0.3427 0.6854 0.3318 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cdf146da-e7f1-4e00-abb6-1965b74503bf", "mp_id": "mp-10543", "action_prompt": "Rotate all surrounding atoms within 2.3341 angstrom of the center atom at index 6 by 62.9042 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K3SbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3SbO4\n_chemical_formula_sum 'K6 Sb2 O8'\n_cell_volume 259.4760\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 -0.0000 0.3795 1\n K K1 1 0.2500 -0.0000 0.6205 1\n K K2 1 0.2500 0.5000 0.3909 1\n K K3 1 0.7500 0.5000 0.6091 1\n K K4 1 0.2500 -0.0000 0.1074 1\n K K5 1 0.7500 -0.0000 0.8926 1\n Sb Sb6 1 0.7500 0.5000 0.1135 1\n Sb Sb7 1 0.2500 0.5000 0.8865 1\n O O8 1 0.9934 0.6677 0.9125 1\n O O9 1 0.5066 0.3323 0.9125 1\n O O10 1 0.5697 0.2920 0.2961 1\n O O11 1 0.9303 0.7080 0.2961 1\n O O12 1 0.4303 0.7080 0.7039 1\n O O13 1 0.0697 0.2920 0.7039 1\n O O14 1 0.0066 0.3323 0.0875 1\n O O15 1 0.4934 0.6677 0.0875 1\n", "output": "data_image0\n_chemical_formula_structural K6Sb2O8\n_chemical_formula_sum \"K6 Sb2 O8\"\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.0000 0.3795 1.0000\n K K2 1.0000 0.2500 0.0000 0.6205 1.0000\n K K3 1.0000 0.2500 0.5000 0.3909 1.0000\n K K4 1.0000 0.7500 0.5000 0.6091 1.0000\n K K5 1.0000 0.2500 0.0000 0.1074 1.0000\n K K6 1.0000 0.7500 0.0000 0.8926 1.0000\n Sb Sb1 1.0000 0.7500 0.5000 0.1135 1.0000\n Sb Sb2 1.0000 0.2500 0.5000 0.8865 1.0000\n O O1 1.0000 0.9709 0.6677 0.6021 1.0000\n O O2 1.0000 0.6821 0.3323 0.3527 1.0000\n O O3 1.0000 0.4153 0.2920 0.1254 1.0000\n O O4 1.0000 0.6627 0.7080 0.2679 1.0000\n O O5 1.0000 0.4303 0.7080 0.7039 1.0000\n O O6 1.0000 0.0697 0.2920 0.7039 1.0000\n O O7 1.0000 0.4079 0.3323 0.6340 1.0000\n O O8 1.0000 0.6967 0.6677 0.8834 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "051afacd-b79e-48b2-882b-243688628e58", "mp_id": "mp-1073454", "action_prompt": "Rotate all surrounding atoms within 3.1520 angstrom of the center atom at index 20 by 272.9676 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi2\n_chemical_formula_sum 'Mg8 Si16'\n_cell_volume 424.5239\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7878 0.8816 0.6305 1\n Mg Mg1 1 0.1242 0.6965 0.1211 1\n Mg Mg2 1 0.7249 0.2065 0.4002 1\n Mg Mg3 1 0.3666 0.3953 0.8669 1\n Mg Mg4 1 0.2122 0.1184 0.3695 1\n Mg Mg5 1 0.8758 0.3035 0.8789 1\n Mg Mg6 1 0.2751 0.7935 0.5998 1\n Mg Mg7 1 0.6334 0.6047 0.1331 1\n Si Si8 1 0.9799 0.4828 0.6186 1\n Si Si9 1 0.3251 0.3134 0.1385 1\n Si Si10 1 0.9069 0.8348 0.3536 1\n Si Si11 1 0.5534 0.0099 0.8563 1\n Si Si12 1 0.0201 0.5172 0.3814 1\n Si Si13 1 0.6749 0.6866 0.8615 1\n Si Si14 1 0.0931 0.1652 0.6464 1\n Si Si15 1 0.4466 0.9901 0.1437 1\n Si Si16 1 0.5142 0.8238 0.3658 1\n Si Si17 1 0.1812 0.0040 0.9122 1\n Si Si18 1 0.5877 0.5020 0.6257 1\n Si Si19 1 0.9375 0.3152 0.1613 1\n Si Si20 1 0.4858 0.1762 0.6342 1\n Si Si21 1 0.8188 0.9960 0.0878 1\n Si Si22 1 0.4123 0.4980 0.3743 1\n Si Si23 1 0.0625 0.6848 0.8387 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Si16\n_chemical_formula_sum \"Mg8 Si16\"\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6630 0.4662 0.6305 1.0000\n Mg Mg2 1.0000 0.1242 0.6965 0.1211 1.0000\n Mg Mg3 1.0000 0.3889 0.4234 0.4002 1.0000\n Mg Mg4 1.0000 0.2924 0.0427 0.8669 1.0000\n Mg Mg5 1.0000 0.4567 0.9942 0.3695 1.0000\n Mg Mg6 1.0000 0.8758 0.3035 0.8789 1.0000\n Mg Mg7 1.0000 0.7308 0.0370 0.5998 1.0000\n Mg Mg8 1.0000 0.6334 0.6047 0.1331 1.0000\n Si Si1 1.0000 0.9799 0.4828 0.6186 1.0000\n Si Si2 1.0000 0.3251 0.3134 0.1385 1.0000\n Si Si3 1.0000 0.9069 0.8348 0.3536 1.0000\n Si Si4 1.0000 0.7566 0.1821 0.8563 1.0000\n Si Si5 1.0000 0.0201 0.5172 0.3814 1.0000\n Si Si6 1.0000 0.6749 0.6866 0.8615 1.0000\n Si Si7 1.0000 0.4819 0.8435 0.6464 1.0000\n Si Si8 1.0000 0.4466 0.9901 0.1437 1.0000\n Si Si9 1.0000 0.5142 0.8238 0.3658 1.0000\n Si Si10 1.0000 0.1812 0.0040 0.9122 1.0000\n Si Si11 1.0000 0.1016 0.2799 0.6257 1.0000\n Si Si12 1.0000 0.9375 0.3152 0.1613 1.0000\n Si Si13 1.0000 0.4858 0.1762 0.6342 1.0000\n Si Si14 1.0000 0.8188 0.9960 0.0878 1.0000\n Si Si15 1.0000 0.4123 0.4980 0.3743 1.0000\n Si Si16 1.0000 0.0625 0.6848 0.8387 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "05e45846-38ac-4620-90f8-36d58f348bb0", "mp_id": "mp-1073857", "action_prompt": "Rotate all surrounding atoms within 2.7950 angstrom of the center atom at index 6 by 195.9889 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi\n_chemical_formula_sum 'Mg6 Si6'\n_cell_volume 228.6596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1981 0.8034 0.0788 1\n Mg Mg1 1 0.4306 0.0555 0.7379 1\n Mg Mg2 1 0.0208 0.3934 0.5767 1\n Mg Mg3 1 0.2927 0.9133 0.4110 1\n Mg Mg4 1 0.7359 0.6746 0.8185 1\n Mg Mg5 1 0.9014 0.2670 0.2619 1\n Si Si6 1 0.6723 0.7061 0.2325 1\n Si Si7 1 0.1231 0.4029 0.8499 1\n Si Si8 1 0.8506 0.1261 0.9972 1\n Si Si9 1 0.4567 0.3487 0.0387 1\n Si Si10 1 0.5047 0.4635 0.4111 1\n Si Si11 1 0.8129 0.8456 0.5860 1\n", "output": "data_image0\n_chemical_formula_structural Mg6Si6\n_chemical_formula_sum \"Mg6 Si6\"\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3291 0.9003 0.3210 1.0000\n Mg Mg2 1.0000 0.4306 0.0555 0.7379 1.0000\n Mg Mg3 1.0000 0.0208 0.3934 0.5767 1.0000\n Mg Mg4 1.0000 0.2927 0.9133 0.4110 1.0000\n Mg Mg5 1.0000 0.7359 0.6746 0.8185 1.0000\n Mg Mg6 1.0000 0.9014 0.2670 0.2619 1.0000\n Si Si1 1.0000 0.6723 0.7061 0.2325 1.0000\n Si Si2 1.0000 0.1231 0.4029 0.8499 1.0000\n Si Si3 1.0000 0.8506 0.1261 0.9972 1.0000\n Si Si4 1.0000 0.7749 0.4991 0.4148 1.0000\n Si Si5 1.0000 0.4675 0.3183 0.0481 1.0000\n Si Si6 1.0000 0.8129 0.8456 0.5860 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7c2a4675-4979-49c5-be7a-89f846176f4c", "mp_id": "mp-1074382", "action_prompt": "Rotate all surrounding atoms within 2.9201 angstrom of the center atom at index 9 by 54.9395 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 274.3848\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7726 0.6342 0.5310 1\n Mg Mg1 1 0.1057 0.9288 0.0858 1\n Mg Mg2 1 0.7036 0.3583 0.7810 1\n Mg Mg3 1 0.9627 0.0917 0.4900 1\n Mg Mg4 1 0.3819 0.8205 0.4329 1\n Mg Mg5 1 0.8558 0.3142 0.1774 1\n Mg Mg6 1 0.2959 0.4156 0.0140 1\n Mg Mg7 1 0.5598 0.8513 0.9918 1\n Si Si8 1 0.5349 0.1722 0.3618 1\n Si Si9 1 0.1570 0.5763 0.7114 1\n Si Si10 1 0.2430 0.9817 0.7693 1\n Si Si11 1 0.7838 0.6728 0.1818 1\n Si Si12 1 0.2841 0.3987 0.4101 1\n Si Si13 1 0.8593 0.0340 0.8117 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Si6\n_chemical_formula_sum \"Mg8 Si6\"\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7008 0.4069 0.4878 1.0000\n Mg Mg2 1.0000 0.1057 0.9288 0.0858 1.0000\n Mg Mg3 1.0000 0.7036 0.3583 0.7810 1.0000\n Mg Mg4 1.0000 0.9627 0.0917 0.4900 1.0000\n Mg Mg5 1.0000 0.3819 0.8205 0.4329 1.0000\n Mg Mg6 1.0000 0.8558 0.3142 0.1774 1.0000\n Mg Mg7 1.0000 0.2959 0.4156 0.0140 1.0000\n Mg Mg8 1.0000 0.5339 0.9041 0.7552 1.0000\n Si Si1 1.0000 0.5349 0.1722 0.3618 1.0000\n Si Si2 1.0000 0.1570 0.5763 0.7114 1.0000\n Si Si3 1.0000 0.1064 0.7056 0.4305 1.0000\n Si Si4 1.0000 0.7838 0.6728 0.1818 1.0000\n Si Si5 1.0000 0.2674 0.2449 0.5662 1.0000\n Si Si6 1.0000 0.8593 0.0340 0.8117 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "084874b5-f41e-4a90-9aef-fd39975715b8", "mp_id": "mp-1075115", "action_prompt": "Rotate all surrounding atoms within 2.4859 angstrom of the center atom at index 12 by 46.3370 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Si4\n_chemical_formula_sum 'Mg6 Si8'\n_cell_volume 262.6842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7017 0.4856 0.5316 1\n Mg Mg1 1 0.2444 0.6796 0.9204 1\n Mg Mg2 1 0.7145 0.0458 0.2616 1\n Mg Mg3 1 0.9107 0.9435 0.7488 1\n Mg Mg4 1 0.4216 0.4259 0.0749 1\n Mg Mg5 1 0.2178 0.0739 0.2917 1\n Si Si6 1 0.9503 0.6827 0.2990 1\n Si Si7 1 0.4069 0.8528 0.5003 1\n Si Si8 1 0.0230 0.2732 0.7089 1\n Si Si9 1 0.5827 0.2177 0.6739 1\n Si Si10 1 0.7822 0.7273 0.0018 1\n Si Si11 1 0.9068 0.3452 0.1048 1\n Si Si12 1 0.1827 0.4226 0.4480 1\n Si Si13 1 0.4547 0.0709 0.9344 1\n", "output": "data_image0\n_chemical_formula_structural Mg6Si8\n_chemical_formula_sum \"Mg6 Si8\"\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7017 0.4856 0.5316 1.0000\n Mg Mg2 1.0000 0.2444 0.6796 0.9204 1.0000\n Mg Mg3 1.0000 0.7145 0.0458 0.2616 1.0000\n Mg Mg4 1.0000 0.9107 0.9435 0.7488 1.0000\n Mg Mg5 1.0000 0.4216 0.4259 0.0749 1.0000\n Mg Mg6 1.0000 0.2178 0.0739 0.2917 1.0000\n Si Si1 1.0000 0.9503 0.6827 0.2990 1.0000\n Si Si2 1.0000 0.4069 0.8528 0.5003 1.0000\n Si Si3 1.0000 0.0230 0.2732 0.7089 1.0000\n Si Si4 1.0000 0.5827 0.2177 0.6739 1.0000\n Si Si5 1.0000 0.7822 0.7273 0.0018 1.0000\n Si Si6 1.0000 0.2909 0.1370 0.6134 1.0000\n Si Si7 1.0000 0.1827 0.4226 0.4480 1.0000\n Si Si8 1.0000 0.4547 0.0709 0.9344 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "14e813f7-c838-4af5-bed8-8b332cc1bf3a", "mp_id": "mp-1076171", "action_prompt": "Rotate all surrounding atoms within 3.8327 angstrom of the center atom at index 2 by 60.6551 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La5Sm3Co7CuO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Sm3Co7CuO24\n_chemical_formula_sum 'La5 Sm3 Co7 Cu1 O24'\n_cell_volume 447.7134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2483 0.2487 0.2514 1\n La La1 1 0.2484 0.2491 0.7491 1\n La La2 1 0.2480 0.7508 0.2508 1\n La La3 1 0.2483 0.7514 0.7487 1\n La La4 1 0.7512 0.7508 0.2508 1\n Sm Sm5 1 0.7523 0.2485 0.2516 1\n Sm Sm6 1 0.7521 0.2488 0.7488 1\n Sm Sm7 1 0.7523 0.7516 0.7485 1\n Co Co8 1 0.9986 0.0003 0.9997 1\n Co Co9 1 0.9993 0.0004 0.5004 1\n Co Co10 1 0.9980 0.4994 0.9994 1\n Co Co11 1 0.9986 0.4997 0.5003 1\n Co Co12 1 0.5007 0.0004 0.0000 1\n Co Co13 1 0.5018 0.0008 0.5008 1\n Co Co14 1 0.5007 0.5000 0.5004 1\n Cu Cu15 1 0.5005 0.4997 0.9997 1\n O O16 1 0.2496 0.9999 0.9999 1\n O O17 1 0.2452 0.9998 0.4998 1\n O O18 1 0.2445 0.4993 0.9993 1\n O O19 1 0.2496 0.4999 0.4999 1\n O O20 1 0.7501 0.0030 0.9974 1\n O O21 1 0.7553 0.0026 0.5026 1\n O O22 1 0.7546 0.4985 0.9985 1\n O O23 1 0.7501 0.4974 0.5030 1\n O O24 1 0.9953 0.2451 0.9997 1\n O O25 1 0.9939 0.2499 0.5001 1\n O O26 1 0.9968 0.7547 0.9972 1\n O O27 1 0.9969 0.7501 0.5031 1\n O O28 1 0.5069 0.2474 0.0000 1\n O O29 1 0.5036 0.2532 0.5017 1\n O O30 1 0.5040 0.7526 0.9964 1\n O O31 1 0.5035 0.7473 0.5009 1\n O O32 1 0.9969 0.0031 0.2501 1\n O O33 1 0.9939 0.0001 0.7499 1\n O O34 1 0.9968 0.4972 0.2547 1\n O O35 1 0.9953 0.4997 0.7451 1\n O O36 1 0.5035 0.0009 0.2473 1\n O O37 1 0.5036 0.0017 0.7532 1\n O O38 1 0.5040 0.4964 0.2526 1\n O O39 1 0.5069 0.5000 0.7474 1\n", "output": "data_image0\n_chemical_formula_structural La5Sm3Co7CuO24\n_chemical_formula_sum \"La5 Sm3 Co7 Cu1 O24\"\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2484 0.2487 0.2505 1.0000\n La La2 1.0000 0.2484 0.2491 0.7491 1.0000\n La La3 1.0000 0.2480 0.7508 0.2508 1.0000\n La La4 1.0000 0.6836 0.7521 0.4948 1.0000\n La La5 1.0000 0.4942 0.7520 0.8137 1.0000\n Sm Sm1 1.0000 0.7523 0.2485 0.2516 1.0000\n Sm Sm2 1.0000 0.7521 0.2488 0.7488 1.0000\n Sm Sm3 1.0000 0.7523 0.7516 0.7485 1.0000\n Co Co1 1.0000 0.2701 0.0031 0.9657 1.0000\n Co Co2 1.0000 0.8337 0.0025 0.7202 1.0000\n Co Co3 1.0000 0.2697 0.5022 0.9665 1.0000\n Co Co4 1.0000 0.8335 0.5018 0.7210 1.0000\n Co Co5 1.0000 0.1520 0.0006 0.9078 1.0000\n Co Co6 1.0000 0.5906 0.0018 0.1525 1.0000\n Co Co7 1.0000 0.5898 0.5010 0.1536 1.0000\n Cu Cu1 1.0000 0.0265 0.5013 0.3987 1.0000\n O O1 1.0000 0.9041 0.0009 0.6171 1.0000\n O O2 1.0000 0.4644 0.0001 0.3756 1.0000\n O O3 1.0000 0.9008 0.5003 0.6209 1.0000\n O O4 1.0000 0.4665 0.5002 0.3715 1.0000\n O O5 1.0000 0.7501 0.0030 0.9974 1.0000\n O O6 1.0000 0.7553 0.0026 0.5026 1.0000\n O O7 1.0000 0.7546 0.4985 0.9985 1.0000\n O O8 1.0000 0.7501 0.4974 0.5030 1.0000\n O O9 1.0000 0.9953 0.2451 0.9997 1.0000\n O O10 1.0000 0.9939 0.2499 0.5001 1.0000\n O O11 1.0000 0.2673 0.7575 0.9665 1.0000\n O O12 1.0000 0.8352 0.7523 0.7240 1.0000\n O O13 1.0000 0.5069 0.2474 5e-06 1.0000\n O O14 1.0000 0.5036 0.2532 0.5017 1.0000\n O O15 1.0000 0.0254 0.7542 0.3943 1.0000\n O O16 1.0000 0.5918 0.7483 0.1515 1.0000\n O O17 1.0000 0.6137 0.0049 0.5994 1.0000\n O O18 1.0000 0.9939 0.0001 0.7499 1.0000\n O O19 1.0000 0.6178 0.4990 0.6020 1.0000\n O O20 1.0000 0.9953 0.4997 0.7451 1.0000\n O O21 1.0000 0.3697 0.0015 0.0267 1.0000\n O O22 1.0000 0.5036 0.0017 0.7532 1.0000\n O O23 1.0000 0.3747 0.4970 0.0291 1.0000\n O O24 1.0000 0.5069 0.5000 0.7474 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "07064208-91b6-4675-8b7a-f8bf8b8f59b1", "mp_id": "mp-1076264", "action_prompt": "Rotate all surrounding atoms within 2.0108 angstrom of the center atom at index 38 by 77.0770 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2Sr6Co3Cu5O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Sr6Co3Cu5O24\n_chemical_formula_sum 'Ba2 Sr6 Co3 Cu5 O24'\n_cell_volume 484.8053\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2488 0.2488 0.2492 1\n Ba Ba1 1 0.2488 0.7512 0.7508 1\n Sr Sr2 1 0.7512 0.2469 0.2480 1\n Sr Sr3 1 0.7512 0.7524 0.2483 1\n Sr Sr4 1 0.2486 0.7521 0.2486 1\n Sr Sr5 1 0.7512 0.2476 0.7517 1\n Sr Sr6 1 0.7512 0.7531 0.7520 1\n Sr Sr7 1 0.2486 0.2479 0.7514 1\n Co Co8 1 0.5029 0.5000 0.0000 1\n Co Co9 1 0.9970 0.5000 0.5000 1\n Co Co10 1 0.5023 0.5000 0.5000 1\n Cu Cu11 1 0.9999 0.0000 0.0000 1\n Cu Cu12 1 0.0001 0.5000 0.0000 1\n Cu Cu13 1 0.5006 0.0000 0.0000 1\n Cu Cu14 1 0.9992 0.0000 0.5000 1\n Cu Cu15 1 0.5006 0.0000 0.5000 1\n O O16 1 0.9922 0.9952 0.2506 1\n O O17 1 0.9949 0.5031 0.2531 1\n O O18 1 0.5084 0.9950 0.2505 1\n O O19 1 0.5062 0.5016 0.2516 1\n O O20 1 0.9922 0.0048 0.7494 1\n O O21 1 0.9949 0.4969 0.7469 1\n O O22 1 0.5084 0.0050 0.7495 1\n O O23 1 0.5062 0.4984 0.7484 1\n O O24 1 0.7489 0.0000 0.0000 1\n O O25 1 0.7525 0.5000 0.0000 1\n O O26 1 0.2514 0.0000 0.0000 1\n O O27 1 0.2488 0.5000 0.0000 1\n O O28 1 0.7492 0.0000 0.5000 1\n O O29 1 0.7579 0.5000 0.5000 1\n O O30 1 0.2507 0.0000 0.5000 1\n O O31 1 0.2407 0.5000 0.5000 1\n O O32 1 0.9923 0.2504 0.9951 1\n O O33 1 0.9923 0.7496 0.0049 1\n O O34 1 0.5054 0.2608 0.9963 1\n O O35 1 0.5054 0.7392 0.0037 1\n O O36 1 0.9950 0.2535 0.5028 1\n O O37 1 0.9950 0.7465 0.4972 1\n O O38 1 0.5045 0.2627 0.5038 1\n O O39 1 0.5045 0.7372 0.4962 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr6Co3Cu5O24\n_chemical_formula_sum \"Ba2 Sr6 Co3 Cu5 O24\"\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2488 0.2488 0.2492 1.0000\n Ba Ba2 1.0000 0.2488 0.7512 0.7508 1.0000\n Sr Sr1 1.0000 0.7512 0.2469 0.2480 1.0000\n Sr Sr2 1.0000 0.7512 0.7524 0.2483 1.0000\n Sr Sr3 1.0000 0.2486 0.7521 0.2486 1.0000\n Sr Sr4 1.0000 0.7512 0.2476 0.7517 1.0000\n Sr Sr5 1.0000 0.7512 0.7531 0.7520 1.0000\n Sr Sr6 1.0000 0.2486 0.2479 0.7514 1.0000\n Co Co1 1.0000 0.5029 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.9970 0.5000 0.5000 1.0000\n Co Co3 1.0000 0.2743 0.3137 0.5000 1.0000\n Cu Cu1 1.0000 0.9999 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.0001 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.5006 0.0000 0.0000 1.0000\n Cu Cu4 1.0000 0.9992 0.0000 0.5000 1.0000\n Cu Cu5 1.0000 0.5006 0.0000 0.5000 1.0000\n O O1 1.0000 0.9922 0.9952 0.2506 1.0000\n O O2 1.0000 0.9949 0.5031 0.2531 1.0000\n O O3 1.0000 0.5084 0.9950 0.2505 1.0000\n O O4 1.0000 0.5062 0.5016 0.2516 1.0000\n O O5 1.0000 0.9922 0.0048 0.7494 1.0000\n O O6 1.0000 0.9949 0.4969 0.7469 1.0000\n O O7 1.0000 0.5084 0.0050 0.7495 1.0000\n O O8 1.0000 0.5062 0.4984 0.7484 1.0000\n O O9 1.0000 0.7489 0.0000 0.0000 1.0000\n O O10 1.0000 0.7525 0.5000 0.0000 1.0000\n O O11 1.0000 0.2514 0.0000 0.0000 1.0000\n O O12 1.0000 0.2488 0.5000 0.0000 1.0000\n O O13 1.0000 0.7492 0.0000 0.5000 1.0000\n O O14 1.0000 0.7579 0.5000 0.5000 1.0000\n O O15 1.0000 0.2507 0.0000 0.5000 1.0000\n O O16 1.0000 0.2407 0.5000 0.5000 1.0000\n O O17 1.0000 0.9923 0.2504 0.9951 1.0000\n O O18 1.0000 0.9923 0.7496 0.0049 1.0000\n O O19 1.0000 0.5054 0.2608 0.9963 1.0000\n O O20 1.0000 0.5054 0.7392 0.0037 1.0000\n O O21 1.0000 0.9950 0.2535 0.5028 1.0000\n O O22 1.0000 0.9950 0.7465 0.4972 1.0000\n O O23 1.0000 0.5045 0.2627 0.5038 1.0000\n O O24 1.0000 0.5045 0.7372 0.4962 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a23cb1d1-8691-4168-831e-9d2fe6b3d253", "mp_id": "mp-1080179", "action_prompt": "Rotate all surrounding atoms within 3.0605 angstrom of the center atom at index 3 by 52.7513 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr(NiBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(NiBi)2\n_chemical_formula_sum 'Pr2 Ni4 Bi4'\n_cell_volume 223.9700\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.5000 0.2307 1\n Pr Pr1 1 0.5000 0.0000 0.7693 1\n Ni Ni2 1 0.0000 0.0000 0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.5000 0.6261 1\n Ni Ni5 1 0.5000 0.0000 0.3739 1\n Bi Bi6 1 0.0000 0.0000 0.5000 1\n Bi Bi7 1 0.5000 0.5000 0.5000 1\n Bi Bi8 1 0.0000 0.5000 0.8750 1\n Bi Bi9 1 0.5000 0.0000 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural Pr2Ni4Bi4\n_chemical_formula_sum \"Pr2 Ni4 Bi4\"\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.5000 0.2307 1.0000\n Pr Pr2 1.0000 0.5000 0.0000 0.7693 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.6261 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.3739 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi3 1.0000 0.1974 0.8980 0.8750 1.0000\n Bi Bi4 1.0000 0.1020 0.1974 0.1250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c23fb936-7492-4862-be78-7fea89152f79", "mp_id": "mp-1080349", "action_prompt": "Rotate all surrounding atoms within 3.0728 angstrom of the center atom at index 17 by 102.2612 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce6 Se12'\n_cell_volume 540.8940\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5287 0.0287 0.5000 1\n Ce Ce1 1 0.2787 0.2787 0.0000 1\n Ce Ce2 1 0.9986 0.8514 0.7228 1\n Ce Ce3 1 0.1286 0.2758 0.2772 1\n Ce Ce4 1 0.1014 0.7486 0.2228 1\n Ce Ce5 1 0.5259 0.8786 0.7772 1\n Se Se6 1 0.0959 0.5979 0.6161 1\n Se Se7 1 0.9818 0.4798 0.3839 1\n Se Se8 1 0.8479 0.8459 0.1161 1\n Se Se9 1 0.7298 0.7318 0.8839 1\n Se Se10 1 0.2564 0.0992 0.3973 1\n Se Se11 1 0.7020 0.8591 0.6027 1\n Se Se12 1 0.3492 0.0064 0.8973 1\n Se Se13 1 0.1091 0.4520 0.1027 1\n Se Se14 1 0.5348 0.2571 0.6780 1\n Se Se15 1 0.5791 0.8569 0.3220 1\n Se Se16 1 0.5071 0.2848 0.1780 1\n Se Se17 1 0.1069 0.3291 0.8220 1\n", "output": "data_image0\n_chemical_formula_structural Ce6Se12\n_chemical_formula_sum \"Ce6 Se12\"\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.5287 0.0287 0.5000 1.0000\n Ce Ce2 1.0000 0.4450 0.3764 0.0000 1.0000\n Ce Ce3 1.0000 0.9986 0.8514 0.7228 1.0000\n Ce Ce4 1.0000 0.1286 0.2759 0.2772 1.0000\n Ce Ce5 1.0000 0.1014 0.7486 0.2228 1.0000\n Ce Ce6 1.0000 0.3462 0.1776 0.7772 1.0000\n Se Se1 1.0000 0.0959 0.5979 0.6161 1.0000\n Se Se2 1.0000 0.9818 0.4798 0.3839 1.0000\n Se Se3 1.0000 0.8479 0.8459 0.1161 1.0000\n Se Se4 1.0000 0.7298 0.7318 0.8839 1.0000\n Se Se5 1.0000 0.2564 0.0992 0.3973 1.0000\n Se Se6 1.0000 0.7020 0.8591 0.6027 1.0000\n Se Se7 1.0000 0.3492 0.0064 0.8973 1.0000\n Se Se8 1.0000 0.1091 0.4520 0.1027 1.0000\n Se Se9 1.0000 0.5348 0.2571 0.6780 1.0000\n Se Se10 1.0000 0.5791 0.8569 0.3220 1.0000\n Se Se11 1.0000 0.5071 0.2848 0.1780 1.0000\n Se Se12 1.0000 0.1069 0.3291 0.8220 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d5b3a97f-4557-425e-8c29-b1fa9b3138cd", "mp_id": "mp-1080354", "action_prompt": "Rotate all surrounding atoms within 3.5169 angstrom of the center atom at index 23 by 175.3072 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce8 Se16'\n_cell_volume 1741.3394\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3102 0.4323 0.1204 1\n Ce Ce1 1 0.8103 0.6882 0.1204 1\n Ce Ce2 1 0.4397 0.3177 0.3796 1\n Ce Ce3 1 0.9398 0.0618 0.3796 1\n Ce Ce4 1 0.5677 0.6898 0.8796 1\n Ce Ce5 1 0.3118 0.1897 0.8796 1\n Ce Ce6 1 0.6823 0.5603 0.6204 1\n Ce Ce7 1 0.9382 0.0602 0.6204 1\n Se Se8 1 0.4144 0.3750 0.2500 1\n Se Se9 1 0.8356 0.8750 0.2500 1\n Se Se10 1 0.6250 0.5856 0.7500 1\n Se Se11 1 0.1250 0.1644 0.7500 1\n Se Se12 1 0.5524 0.5524 0.1049 1\n Se Se13 1 0.6976 0.1976 0.3951 1\n Se Se14 1 0.4476 0.4476 0.8951 1\n Se Se15 1 0.8024 0.3024 0.6049 1\n Se Se16 1 0.0685 0.5685 0.1371 1\n Se Se17 1 0.1815 0.1815 0.3629 1\n Se Se18 1 0.4315 0.9315 0.8629 1\n Se Se19 1 0.8185 0.8185 0.6371 1\n Se Se20 1 0.7836 0.7836 -0.0000 1\n Se Se21 1 0.2164 0.2164 0.0000 1\n Se Se22 1 0.0336 0.9664 0.5000 1\n Se Se23 1 0.4664 0.5336 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ce8Se16\n_chemical_formula_sum \"Ce8 Se16\"\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3102 0.4323 0.1204 1.0000\n Ce Ce2 1.0000 0.8103 0.6882 0.1204 1.0000\n Ce Ce3 1.0000 0.3855 0.6313 0.3796 1.0000\n Ce Ce4 1.0000 0.9398 0.0618 0.3796 1.0000\n Ce Ce5 1.0000 0.5677 0.6898 0.8796 1.0000\n Ce Ce6 1.0000 0.3118 0.1897 0.8796 1.0000\n Ce Ce7 1.0000 0.3742 0.6400 0.6204 1.0000\n Ce Ce8 1.0000 0.9382 0.0602 0.6204 1.0000\n Se Se1 1.0000 0.4144 0.3750 0.2500 1.0000\n Se Se2 1.0000 0.8356 0.8750 0.2500 1.0000\n Se Se3 1.0000 0.6250 0.5856 0.7500 1.0000\n Se Se4 1.0000 0.1250 0.1644 0.7500 1.0000\n Se Se5 1.0000 0.5524 0.5524 0.1049 1.0000\n Se Se6 1.0000 0.6976 0.1976 0.3951 1.0000\n Se Se7 1.0000 0.4476 0.4476 0.8951 1.0000\n Se Se8 1.0000 0.8024 0.3024 0.6049 1.0000\n Se Se9 1.0000 0.0685 0.5685 0.1371 1.0000\n Se Se10 1.0000 0.1815 0.1815 0.3629 1.0000\n Se Se11 1.0000 0.4315 0.9315 0.8629 1.0000\n Se Se12 1.0000 0.8185 0.8185 0.6371 1.0000\n Se Se13 1.0000 0.7836 0.7836 0.0000 1.0000\n Se Se14 1.0000 0.2164 0.2164 0.0000 1.0000\n Se Se15 1.0000 0.0336 0.9664 0.5000 1.0000\n Se Se16 1.0000 0.4664 0.5336 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2ef99c46-9d01-4c2e-a9fe-d497c22b7afc", "mp_id": "mp-1080713", "action_prompt": "Rotate all surrounding atoms within 2.9751 angstrom of the center atom at index 3 by 56.9937 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Er2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ni2Sn\n_chemical_formula_sum 'Er4 Ni4 Sn2'\n_cell_volume 189.8586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.6739 0.1739 0.5000 1\n Er Er1 1 0.3261 0.8261 0.5000 1\n Er Er2 1 0.1739 0.3261 0.5000 1\n Er Er3 1 0.8261 0.6739 0.5000 1\n Ni Ni4 1 0.8791 0.3791 0.0000 1\n Ni Ni5 1 0.1209 0.6209 -0.0000 1\n Ni Ni6 1 0.3791 0.1209 0.0000 1\n Ni Ni7 1 0.6209 0.8791 -0.0000 1\n Sn Sn8 1 0.5000 0.5000 -0.0000 1\n Sn Sn9 1 -0.0000 -0.0000 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Er4Ni4Sn2\n_chemical_formula_sum \"Er4 Ni4 Sn2\"\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.6739 0.1739 0.5000 1.0000\n Er Er2 1.0000 0.3261 0.8261 0.5000 1.0000\n Er Er3 1.0000 0.1739 0.3261 0.5000 1.0000\n Er Er4 1.0000 0.8261 0.6739 0.5000 1.0000\n Ni Ni1 1.0000 0.0632 0.3791 0.3172 1.0000\n Ni Ni2 1.0000 0.6501 0.6209 0.0364 1.0000\n Ni Ni3 1.0000 0.3791 0.1209 0.0000 1.0000\n Ni Ni4 1.0000 0.9225 0.8791 0.8810 1.0000\n Sn Sn1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sn Sn2 1.0000 1.0000 1.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b820d0c2-c721-4a27-b404-2d600cad28d3", "mp_id": "mp-1094804", "action_prompt": "Rotate all surrounding atoms within 3.8455 angstrom of the center atom at index 6 by 100.1356 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCd2\n_chemical_formula_sum 'Mg4 Cd8'\n_cell_volume 253.9127\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0576 0.2500 1\n Mg Mg1 1 0.0000 0.4424 0.7500 1\n Mg Mg2 1 0.0000 0.5576 0.2500 1\n Mg Mg3 1 0.5000 0.9424 0.7500 1\n Cd Cd4 1 0.5000 0.3918 0.2500 1\n Cd Cd5 1 -0.0000 0.2210 0.2500 1\n Cd Cd6 1 0.5000 0.2790 0.7500 1\n Cd Cd7 1 -0.0000 0.1082 0.7500 1\n Cd Cd8 1 -0.0000 0.8918 0.2500 1\n Cd Cd9 1 0.5000 0.7210 0.2500 1\n Cd Cd10 1 0.0000 0.7790 0.7500 1\n Cd Cd11 1 0.5000 0.6082 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Cd8\n_chemical_formula_sum \"Mg4 Cd8\"\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0576 0.2500 1.0000\n Mg Mg2 1.0000 0.0000 0.2503 0.2658 1.0000\n Mg Mg3 1.0000 0.0000 0.5576 0.2500 1.0000\n Mg Mg4 1.0000 0.5000 0.9424 0.7500 1.0000\n Cd Cd1 1.0000 0.5000 0.4127 0.1938 1.0000\n Cd Cd2 1.0000 0.0000 0.4428 0.6547 1.0000\n Cd Cd3 1.0000 0.5000 0.2790 0.7500 1.0000\n Cd Cd4 1.0000 0.0000 0.3091 0.2109 1.0000\n Cd Cd5 1.0000 0.0000 0.8918 0.2500 1.0000\n Cd Cd6 1.0000 0.5000 0.7210 0.2500 1.0000\n Cd Cd7 1.0000 0.0000 0.7790 0.7500 1.0000\n Cd Cd8 1.0000 0.5000 0.6082 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "81ec1971-0258-46fc-83ff-17b831530eff", "mp_id": "mp-1095083", "action_prompt": "Rotate all surrounding atoms within 3.6140 angstrom of the center atom at index 5 by 185.1970 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2CdGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CdGe2\n_chemical_formula_sum 'Sm4 Cd2 Ge4'\n_cell_volume 235.3831\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6794 0.1794 0.5000 1\n Sm Sm1 1 0.3206 0.8206 0.5000 1\n Sm Sm2 1 0.1794 0.3206 0.5000 1\n Sm Sm3 1 0.8206 0.6794 0.5000 1\n Cd Cd4 1 0.5000 0.5000 0.0000 1\n Cd Cd5 1 -0.0000 -0.0000 0.0000 1\n Ge Ge6 1 0.1196 0.6196 0.0000 1\n Ge Ge7 1 0.8804 0.3804 -0.0000 1\n Ge Ge8 1 0.6196 0.8804 0.0000 1\n Ge Ge9 1 0.3804 0.1196 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Sm4Cd2Ge4\n_chemical_formula_sum \"Sm4 Cd2 Ge4\"\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.3396 0.7598 0.5000 1.0000\n Sm Sm2 1.0000 0.7551 0.1538 0.5000 1.0000\n Sm Sm3 1.0000 0.8504 0.6645 0.5000 1.0000\n Sm Sm4 1.0000 0.2443 0.2490 0.5000 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.9370 0.3721 0.0000 1.0000\n Ge Ge2 1.0000 0.1577 0.5414 0.0000 1.0000\n Ge Ge3 1.0000 0.4627 0.0671 0.0000 1.0000\n Ge Ge4 1.0000 0.6320 0.8464 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4bac32bc-f041-41be-9f2d-b648ed0736c4", "mp_id": "mp-1095476", "action_prompt": "Rotate all surrounding atoms within 3.2042 angstrom of the center atom at index 9 by 233.2990 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSnPd\n_chemical_formula_sum 'La4 Sn4 Pd4'\n_cell_volume 289.3391\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.4843 0.2000 1\n La La1 1 0.7500 0.9843 0.3000 1\n La La2 1 0.2500 0.5157 0.8000 1\n La La3 1 0.2500 0.0157 0.7000 1\n Sn Sn4 1 0.7500 0.3162 0.5860 1\n Sn Sn5 1 0.7500 0.8162 0.9140 1\n Sn Sn6 1 0.2500 0.6838 0.4140 1\n Sn Sn7 1 0.2500 0.1838 0.0860 1\n Pd Pd8 1 0.7500 0.2024 0.9138 1\n Pd Pd9 1 0.7500 0.7024 0.5862 1\n Pd Pd10 1 0.2500 0.7976 0.0862 1\n Pd Pd11 1 0.2500 0.2976 0.4138 1\n", "output": "data_image0\n_chemical_formula_structural La4Sn4Pd4\n_chemical_formula_sum \"La4 Sn4 Pd4\"\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.4843 0.2000 1.0000\n La La2 1.0000 0.1165 0.5340 0.3000 1.0000\n La La3 1.0000 0.2500 0.5157 0.8000 1.0000\n La La4 1.0000 0.2500 0.0157 0.7000 1.0000\n Sn Sn1 1.0000 0.2479 0.9332 0.5860 1.0000\n Sn Sn2 1.0000 0.8980 0.6344 0.9140 1.0000\n Sn Sn3 1.0000 0.0246 0.9608 0.4140 1.0000\n Sn Sn4 1.0000 0.2500 0.1838 0.0860 1.0000\n Pd Pd1 1.0000 0.7500 0.2024 0.9138 1.0000\n Pd Pd2 1.0000 0.7500 0.7024 0.5862 1.0000\n Pd Pd3 1.0000 0.2500 0.7976 0.0862 1.0000\n Pd Pd4 1.0000 0.2500 0.2976 0.4138 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fcdfc930-d192-41aa-b421-21dbd7a17450", "mp_id": "mp-1095575", "action_prompt": "Rotate all surrounding atoms within 2.6285 angstrom of the center atom at index 4 by 168.8380 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y3(CuSn)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3(CuSn)4\n_chemical_formula_sum 'Y3 Cu4 Sn4'\n_cell_volume 226.3550\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 -0.0000 0.5000 1\n Y Y1 1 0.8683 0.8683 0.0000 1\n Y Y2 1 0.1317 0.1317 -0.0000 1\n Cu Cu3 1 0.4844 0.6714 0.8130 1\n Cu Cu4 1 0.8583 0.6714 0.1870 1\n Cu Cu5 1 0.1417 0.3286 0.8130 1\n Cu Cu6 1 0.5156 0.3286 0.1870 1\n Sn Sn7 1 0.2837 0.7837 0.5000 1\n Sn Sn8 1 0.7163 0.2163 0.5000 1\n Sn Sn9 1 0.7976 0.5000 0.2976 1\n Sn Sn10 1 0.2024 0.5000 0.7024 1\n", "output": "data_image0\n_chemical_formula_structural Y3Cu4Sn4\n_chemical_formula_sum \"Y3 Cu4 Sn4\"\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y2 1.0000 0.8683 0.8683 0.0000 1.0000\n Y Y3 1.0000 0.1317 0.1317 0.0000 1.0000\n Cu Cu1 1.0000 0.5273 0.5512 0.2311 1.0000\n Cu Cu2 1.0000 0.8583 0.6714 0.1870 1.0000\n Cu Cu3 1.0000 0.1417 0.3286 0.8130 1.0000\n Cu Cu4 1.0000 0.5156 0.3286 0.1870 1.0000\n Sn Sn1 1.0000 0.2837 0.7837 0.5000 1.0000\n Sn Sn2 1.0000 0.7163 0.2163 0.5000 1.0000\n Sn Sn3 1.0000 0.1369 0.2763 0.9817 1.0000\n Sn Sn4 1.0000 0.2024 0.5000 0.7024 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "324b066c-ad6a-4a28-9674-fc3d16a3088b", "mp_id": "mp-1095585", "action_prompt": "Rotate all surrounding atoms within 3.9483 angstrom of the center atom at index 9 by 67.2283 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Er2Ga8Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Fe\n_chemical_formula_sum 'Er2 Ga8 Fe1'\n_cell_volume 199.1183\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.6959 1\n Er Er1 1 0.0000 0.0000 0.3041 1\n Ga Ga2 1 0.5000 0.0000 0.8849 1\n Ga Ga3 1 0.0000 0.5000 0.8849 1\n Ga Ga4 1 0.5000 0.0000 0.1151 1\n Ga Ga5 1 0.0000 0.5000 0.1151 1\n Ga Ga6 1 0.5000 0.0000 0.5000 1\n Ga Ga7 1 0.0000 0.5000 0.5000 1\n Ga Ga8 1 0.5000 0.5000 0.6991 1\n Ga Ga9 1 0.5000 0.5000 0.3009 1\n Fe Fe10 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Er2Ga8Fe\n_chemical_formula_sum \"Er2 Ga8 Fe1\"\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.0000 0.6959 1.0000\n Er Er2 1.0000 0.7675 0.8454 0.3041 1.0000\n Ga Ga1 1.0000 0.5000 0.0000 0.8849 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.8849 1.0000\n Ga Ga3 1.0000 0.9610 0.3065 0.1151 1.0000\n Ga Ga4 1.0000 0.3065 0.0390 0.1151 1.0000\n Ga Ga5 1.0000 0.9610 0.3065 0.5000 1.0000\n Ga Ga6 1.0000 0.3065 0.0390 0.5000 1.0000\n Ga Ga7 1.0000 0.5000 0.5000 0.6991 1.0000\n Ga Ga8 1.0000 0.5000 0.5000 0.3009 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "18f5c64f-63a8-467d-8ef2-9af2a739567e", "mp_id": "mp-1095643", "action_prompt": "Rotate all surrounding atoms within 3.2393 angstrom of the center atom at index 7 by 246.0680 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCr2\n_chemical_formula_sum 'Nb4 Cr8'\n_cell_volume 166.4895\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4410 1\n Nb Nb1 1 0.6667 0.3333 0.5590 1\n Nb Nb2 1 0.6667 0.3333 0.9410 1\n Nb Nb3 1 0.3333 0.6667 0.0590 1\n Cr Cr4 1 -0.0000 0.0000 0.5000 1\n Cr Cr5 1 -0.0000 0.0000 0.0000 1\n Cr Cr6 1 0.8304 0.1696 0.2500 1\n Cr Cr7 1 0.8304 0.6608 0.2500 1\n Cr Cr8 1 0.3392 0.1696 0.2500 1\n Cr Cr9 1 0.1696 0.8304 0.7500 1\n Cr Cr10 1 0.1696 0.3392 0.7500 1\n Cr Cr11 1 0.6608 0.8304 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Nb4Cr8\n_chemical_formula_sum \"Nb4 Cr8\"\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3235 0.6667 0.4502 1.0000\n Nb Nb2 1.0000 0.1315 0.3333 0.1246 1.0000\n Nb Nb3 1.0000 0.7062 0.3333 0.9697 1.0000\n Nb Nb4 1.0000 0.7488 0.6667 0.6051 1.0000\n Cr Cr1 1.0000 0.0789 0.0000 0.4263 1.0000\n Cr Cr2 1.0000 0.3267 0.0000 0.6291 1.0000\n Cr Cr3 1.0000 0.4852 0.1696 0.1136 1.0000\n Cr Cr4 1.0000 0.8304 0.6608 0.2500 1.0000\n Cr Cr5 1.0000 0.6844 0.1696 0.3864 1.0000\n Cr Cr6 1.0000 0.1696 0.8304 0.7500 1.0000\n Cr Cr7 1.0000 0.1696 0.3392 0.7500 1.0000\n Cr Cr8 1.0000 0.6608 0.8304 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2533861d-60e1-4ca9-8465-100e7debad4c", "mp_id": "mp-1095675", "action_prompt": "Rotate all surrounding atoms within 3.4543 angstrom of the center atom at index 10 by 66.3380 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAsS\n_chemical_formula_sum 'Ce4 As4 S4'\n_cell_volume 276.1083\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.7374 0.2500 0.8540 1\n Ce Ce1 1 0.7626 0.2500 0.3540 1\n Ce Ce2 1 0.2626 0.7500 0.1460 1\n Ce Ce3 1 0.2374 0.7500 0.6460 1\n As As4 1 0.7039 0.7500 0.5020 1\n As As5 1 0.7961 0.7500 0.0020 1\n As As6 1 0.2961 0.2500 0.4980 1\n As As7 1 0.2039 0.2500 -0.0020 1\n S S8 1 0.7435 0.2500 0.6854 1\n S S9 1 0.7565 0.2500 0.1854 1\n S S10 1 0.2565 0.7500 0.3146 1\n S S11 1 0.2435 0.7500 0.8146 1\n", "output": "data_image0\n_chemical_formula_structural Ce4As4S4\n_chemical_formula_sum \"Ce4 As4 S4\"\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.7374 0.2500 0.8540 1.0000\n Ce Ce2 1.0000 0.7626 0.7087 0.4341 1.0000\n Ce Ce3 1.0000 0.2626 0.0686 0.2469 1.0000\n Ce Ce4 1.0000 0.2374 0.7500 0.6460 1.0000\n As As1 1.0000 0.7039 0.7500 0.5020 1.0000\n As As2 1.0000 0.7961 0.7500 0.0020 1.0000\n As As3 1.0000 0.2961 0.2500 0.4980 1.0000\n As As4 1.0000 0.2039 0.2500 0.9980 1.0000\n S S1 1.0000 0.7435 0.2500 0.6854 1.0000\n S S2 1.0000 0.7565 0.2500 0.1854 1.0000\n S S3 1.0000 0.2565 0.7500 0.3146 1.0000\n S S4 1.0000 0.2435 0.7500 0.8146 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "257949d7-8a7e-4579-b63e-89d4e787d84a", "mp_id": "mp-1095677", "action_prompt": "Rotate all surrounding atoms within 3.4163 angstrom of the center atom at index 2 by 130.6466 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NpSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSb2\n_chemical_formula_sum 'Np4 Sb8'\n_cell_volume 326.4705\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.3607 0.3607 0.8923 1\n Np Np1 1 0.6393 0.6393 0.1077 1\n Np Np2 1 0.1393 0.1393 0.3923 1\n Np Np3 1 0.8607 0.8607 0.6077 1\n Sb Sb4 1 0.3598 0.3598 0.5695 1\n Sb Sb5 1 0.6402 0.6402 0.4305 1\n Sb Sb6 1 0.1402 0.1402 0.0695 1\n Sb Sb7 1 0.8598 0.8598 0.9305 1\n Sb Sb8 1 0.3724 0.8724 0.7500 1\n Sb Sb9 1 0.1276 0.6276 0.2500 1\n Sb Sb10 1 0.6276 0.1276 0.2500 1\n Sb Sb11 1 0.8724 0.3724 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Np4Sb8\n_chemical_formula_sum \"Np4 Sb8\"\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.3607 0.3607 0.8923 1.0000\n Np Np2 1.0000 0.6393 0.6393 0.1077 1.0000\n Np Np3 1.0000 0.1393 0.1393 0.3923 1.0000\n Np Np4 1.0000 0.8607 0.8607 0.6077 1.0000\n Sb Sb1 1.0000 0.3535 0.4628 0.3191 1.0000\n Sb Sb2 1.0000 0.6335 0.6982 0.4633 1.0000\n Sb Sb3 1.0000 0.1402 0.1402 0.0695 1.0000\n Sb Sb4 1.0000 0.8598 0.8598 0.9305 1.0000\n Sb Sb5 1.0000 0.3724 0.8724 0.7500 1.0000\n Sb Sb6 1.0000 0.1249 0.2494 0.5785 1.0000\n Sb Sb7 1.0000 0.6308 0.5751 0.4828 1.0000\n Sb Sb8 1.0000 0.8724 0.3724 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dfbd982b-deac-4ade-9a71-1b2138427bda", "mp_id": "mp-1096913", "action_prompt": "Rotate all surrounding atoms within 2.6300 angstrom of the center atom at index 9 by 252.3877 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 247.2217\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9971 0.5310 0.8717 1\n Cr Cr1 1 0.4971 0.4690 0.1283 1\n Cr Cr2 1 0.4971 0.9690 0.3717 1\n Cr Cr3 1 0.9971 0.0310 0.6283 1\n N N4 1 0.2613 0.4976 0.9991 1\n N N5 1 0.7613 0.5024 0.0009 1\n N N6 1 0.7613 0.0024 0.4991 1\n N N7 1 0.2613 0.9976 0.5009 1\n N N8 1 0.4916 0.6914 0.2766 1\n N N9 1 0.9916 0.3086 0.7234 1\n N N10 1 0.9916 0.8086 0.7766 1\n N N11 1 0.4916 0.1914 0.2234 1\n", "output": "data_image0\n_chemical_formula_structural Cr4N8\n_chemical_formula_sum \"Cr4 N8\"\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.9971 0.0450 0.8311 1.0000\n Cr Cr2 1.0000 0.4971 0.4690 0.1283 1.0000\n Cr Cr3 1.0000 0.4971 0.9690 0.3717 1.0000\n Cr Cr4 1.0000 0.9971 0.5186 0.5617 1.0000\n N N1 1.0000 0.2613 0.4976 0.9991 1.0000\n N N2 1.0000 0.7613 0.5024 0.0009 1.0000\n N N3 1.0000 0.7613 0.0024 0.4991 1.0000\n N N4 1.0000 0.2613 0.9976 0.5009 1.0000\n N N5 1.0000 0.4916 0.6914 0.2766 1.0000\n N N6 1.0000 0.9916 0.3086 0.7234 1.0000\n N N7 1.0000 0.9916 0.8086 0.7766 1.0000\n N N8 1.0000 0.4916 0.1914 0.2234 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6243e8ea-1642-46ee-a216-54d6514726d7", "mp_id": "mp-1099100", "action_prompt": "Rotate all surrounding atoms within 3.2317 angstrom of the center atom at index 10 by 183.4792 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg14CdC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CdC\n_chemical_formula_sum 'Mg14 Cd1 C1'\n_cell_volume 347.9765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8391 0.1609 0.0000 1\n Mg Mg1 1 0.3382 0.6618 0.0000 1\n Mg Mg2 1 0.3674 0.1160 0.5000 1\n Mg Mg3 1 0.3240 0.1594 0.0000 1\n Mg Mg4 1 0.8840 0.6326 0.5000 1\n Mg Mg5 1 0.8406 0.6760 0.0000 1\n Mg Mg6 1 0.1809 0.3669 0.2887 1\n Mg Mg7 1 0.1809 0.3669 0.7113 1\n Mg Mg8 1 0.6331 0.8191 0.2887 1\n Mg Mg9 1 0.6331 0.8191 0.7113 1\n Mg Mg10 1 0.6621 0.3379 0.2448 1\n Mg Mg11 1 0.6621 0.3379 0.7552 1\n Mg Mg12 1 0.1667 0.8333 0.2590 1\n Mg Mg13 1 0.1667 0.8333 0.7410 1\n Cd Cd14 1 0.8482 0.1518 0.5000 1\n C C15 1 0.2731 0.7269 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg14CdC\n_chemical_formula_sum \"Mg14 Cd1 C1\"\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0088 0.5398 0.4829 1.0000\n Mg Mg2 1.0000 0.3382 0.6618 0.0000 1.0000\n Mg Mg3 1.0000 0.5542 0.5333 0.9822 1.0000\n Mg Mg4 1.0000 0.4949 0.5412 0.4828 1.0000\n Mg Mg5 1.0000 0.6086 0.0176 0.0007 1.0000\n Mg Mg6 1.0000 0.5494 0.0256 0.5013 1.0000\n Mg Mg7 1.0000 0.1529 0.3045 0.2021 1.0000\n Mg Mg8 1.0000 0.1809 0.3669 0.7113 1.0000\n Mg Mg9 1.0000 0.2006 0.8531 0.2183 1.0000\n Mg Mg10 1.0000 0.6331 0.8191 0.7113 1.0000\n Mg Mg11 1.0000 0.6621 0.3379 0.2448 1.0000\n Mg Mg12 1.0000 0.6621 0.3379 0.7552 1.0000\n Mg Mg13 1.0000 0.1667 0.8333 0.2590 1.0000\n Mg Mg14 1.0000 0.1667 0.8333 0.7410 1.0000\n Cd Cd1 1.0000 0.0029 0.4975 0.9835 1.0000\n C C1 1.0000 0.2731 0.7269 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "52317c6a-a36a-4c39-8752-78c5f251d3c8", "mp_id": "mp-1100340", "action_prompt": "Rotate all surrounding atoms within 3.8667 angstrom of the center atom at index 2 by 160.5820 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaSnS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnS3\n_chemical_formula_sum 'Ca4 Sn4 S12'\n_cell_volume 514.5443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2234 0.3416 0.8760 1\n Ca Ca1 1 0.2766 0.6584 0.3760 1\n Ca Ca2 1 0.7234 0.1584 0.1240 1\n Ca Ca3 1 0.7766 0.8416 0.6240 1\n Sn Sn4 1 0.7126 0.8250 0.9066 1\n Sn Sn5 1 0.7874 0.1750 0.4066 1\n Sn Sn6 1 0.2126 0.6750 0.0934 1\n Sn Sn7 1 0.2874 0.3250 0.5934 1\n S S8 1 0.2382 0.7729 0.9261 1\n S S9 1 0.2618 0.2271 0.4261 1\n S S10 1 0.7382 0.7271 0.0739 1\n S S11 1 0.7618 0.2729 0.5739 1\n S S12 1 0.7514 0.5886 0.7844 1\n S S13 1 0.7486 0.4114 0.2844 1\n S S14 1 0.2514 0.9114 0.2156 1\n S S15 1 0.2486 0.0886 0.7156 1\n S S16 1 0.7302 0.1791 0.9166 1\n S S17 1 0.7698 0.8209 0.4166 1\n S S18 1 0.2302 0.3209 0.0834 1\n S S19 1 0.2698 0.6791 0.5834 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn4S12\n_chemical_formula_sum \"Ca4 Sn4 S12\"\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2234 0.3416 0.8760 1.0000\n Ca Ca2 1.0000 0.2766 0.6584 0.3760 1.0000\n Ca Ca3 1.0000 0.7234 0.1584 0.1240 1.0000\n Ca Ca4 1.0000 0.7766 0.8416 0.6240 1.0000\n Sn Sn1 1.0000 0.7126 0.0856 0.2821 1.0000\n Sn Sn2 1.0000 0.7874 0.1750 0.4066 1.0000\n Sn Sn3 1.0000 0.2126 0.6750 0.0934 1.0000\n Sn Sn4 1.0000 0.2874 0.3250 0.5934 1.0000\n S S1 1.0000 0.2382 0.7729 0.9261 1.0000\n S S2 1.0000 0.2618 0.2271 0.4261 1.0000\n S S3 1.0000 0.7382 0.5864 0.0827 1.0000\n S S4 1.0000 0.7618 0.2729 0.5739 1.0000\n S S5 1.0000 0.7514 0.5886 0.7844 1.0000\n S S6 1.0000 0.7486 0.0337 0.9333 1.0000\n S S7 1.0000 0.2514 0.5133 0.9203 1.0000\n S S8 1.0000 0.2486 0.0886 0.7156 1.0000\n S S9 1.0000 0.7302 0.7018 0.3732 1.0000\n S S10 1.0000 0.7698 0.8209 0.4166 1.0000\n S S11 1.0000 0.2302 0.9763 0.1369 1.0000\n S S12 1.0000 0.2698 0.6791 0.5834 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8382f55f-fc56-47af-a624-c114c5cd5c0c", "mp_id": "mp-1100512", "action_prompt": "Rotate all surrounding atoms within 2.4864 angstrom of the center atom at index 20 by 65.0097 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn7O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn7O16\n_chemical_formula_sum 'Li9 Mn7 O16'\n_cell_volume 299.4884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5505 0.8791 0.6849 1\n Li Li1 1 0.8125 0.3749 0.4369 1\n Li Li2 1 0.0397 0.8807 0.1790 1\n Li Li3 1 0.1875 0.6251 0.5631 1\n Li Li4 1 0.4495 0.1209 0.3151 1\n Li Li5 1 0.7008 0.6414 0.0658 1\n Li Li6 1 0.2992 0.3586 0.9342 1\n Li Li7 1 0.9603 0.1193 0.8210 1\n Li Li8 1 0.0000 0.0000 0.0000 1\n Mn Mn9 1 0.6291 0.7574 0.8804 1\n Mn Mn10 1 0.3709 0.2425 0.1196 1\n Mn Mn11 1 0.8787 0.2521 0.6258 1\n Mn Mn12 1 0.1213 0.7479 0.3742 1\n Mn Mn13 1 0.5000 0.0000 0.5000 1\n Mn Mn14 1 0.7313 0.5036 0.2462 1\n Mn Mn15 1 0.2687 0.4964 0.7538 1\n O O16 1 0.1406 0.7918 0.7932 1\n O O17 1 0.3196 0.2981 0.5318 1\n O O18 1 0.5667 0.7989 0.2838 1\n O O19 1 0.7011 0.5509 0.6597 1\n O O20 1 0.9437 0.0484 0.4064 1\n O O21 1 0.1863 0.5480 0.1568 1\n O O22 1 0.8694 0.3064 0.0441 1\n O O23 1 0.4756 0.0402 0.9021 1\n O O24 1 0.0563 0.9516 0.5936 1\n O O25 1 0.2989 0.4491 0.3403 1\n O O26 1 0.5244 0.9598 0.0979 1\n O O27 1 0.6804 0.7019 0.4682 1\n O O28 1 0.8594 0.2082 0.2068 1\n O O29 1 0.1306 0.6936 0.9559 1\n O O30 1 0.8137 0.4520 0.8432 1\n O O31 1 0.4333 0.2011 0.7162 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn7O16\n_chemical_formula_sum \"Li9 Mn7 O16\"\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5505 0.8791 0.6849 1.0000\n Li Li2 1.0000 0.9296 0.2612 0.2991 1.0000\n Li Li3 1.0000 0.0397 0.8807 0.1790 1.0000\n Li Li4 1.0000 0.1875 0.6251 0.5631 1.0000\n Li Li5 1.0000 0.5582 0.8757 0.3431 1.0000\n Li Li6 1.0000 0.7008 0.6414 0.0658 1.0000\n Li Li7 1.0000 0.2992 0.3586 0.9342 1.0000\n Li Li8 1.0000 0.9603 0.1193 0.8210 1.0000\n Li Li9 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.6291 0.7574 0.8804 1.0000\n Mn Mn2 1.0000 0.3709 0.2425 0.1196 1.0000\n Mn Mn3 1.0000 0.8787 0.2521 0.6258 1.0000\n Mn Mn4 1.0000 0.4545 0.2854 0.1372 1.0000\n Mn Mn5 1.0000 0.3999 0.2369 0.4618 1.0000\n Mn Mn6 1.0000 0.7313 0.5036 0.2462 1.0000\n Mn Mn7 1.0000 0.2687 0.4964 0.7538 1.0000\n O O1 1.0000 0.1406 0.7918 0.7932 1.0000\n O O2 1.0000 0.3196 0.2981 0.5318 1.0000\n O O3 1.0000 0.5667 0.7989 0.2838 1.0000\n O O4 1.0000 0.7011 0.5509 0.6597 1.0000\n O O5 1.0000 0.9437 0.0484 0.4064 1.0000\n O O6 1.0000 0.1863 0.5480 0.1568 1.0000\n O O7 1.0000 0.8694 0.3064 0.0441 1.0000\n O O8 1.0000 0.4756 0.0402 0.9021 1.0000\n O O9 1.0000 0.0563 0.9516 0.5936 1.0000\n O O10 1.0000 0.2989 0.4491 0.3403 1.0000\n O O11 1.0000 0.5244 0.9598 0.0979 1.0000\n O O12 1.0000 0.6804 0.7019 0.4682 1.0000\n O O13 1.0000 0.8594 0.2082 0.2068 1.0000\n O O14 1.0000 0.1306 0.6936 0.9559 1.0000\n O O15 1.0000 0.8137 0.4520 0.8432 1.0000\n O O16 1.0000 0.4333 0.2011 0.7162 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8b67122d-15d0-4b82-80d5-d0efef289261", "mp_id": "mp-1100602", "action_prompt": "Rotate all surrounding atoms within 2.7384 angstrom of the center atom at index 9 by 56.4028 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 288.6005\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.9954 0.7467 1\n Li Li1 1 0.5000 0.0003 0.2558 1\n Li Li2 1 0.0000 0.7451 0.7417 1\n Li Li3 1 0.0000 0.7454 0.2622 1\n Li Li4 1 0.5000 0.4977 0.7375 1\n Li Li5 1 0.5000 0.5055 0.2598 1\n Li Li6 1 0.0000 0.2625 0.7401 1\n Li Li7 1 0.0000 0.2518 0.2550 1\n Li Li8 1 0.0000 0.4987 0.5041 1\n Mn Mn9 1 0.0000 0.0014 0.0001 1\n Mn Mn10 1 0.5000 0.2558 0.5045 1\n Co Co11 1 0.0000 0.9950 0.4989 1\n Co Co12 1 0.5000 0.7438 0.9995 1\n Co Co13 1 0.5000 0.7350 0.4919 1\n Co Co14 1 0.0000 0.4947 0.0005 1\n Co Co15 1 0.5000 0.2571 0.9999 1\n O O16 1 0.5000 0.1085 0.8874 1\n O O17 1 0.5000 0.1254 0.3894 1\n O O18 1 0.0000 0.8756 0.8904 1\n O O19 1 0.0000 0.8709 0.3863 1\n O O20 1 0.5000 0.6212 0.8855 1\n O O21 1 0.5000 0.6351 0.3776 1\n O O22 1 0.0000 0.3711 0.8810 1\n O O23 1 0.0000 0.3608 0.3913 1\n O O24 1 0.5000 0.8834 0.6133 1\n O O25 1 0.5000 0.8894 0.1112 1\n O O26 1 0.0000 0.6366 0.6136 1\n O O27 1 0.0000 0.6353 0.1143 1\n O O28 1 0.5000 0.3619 0.6170 1\n O O29 1 0.5000 0.3822 0.1215 1\n O O30 1 0.0000 0.1341 0.6115 1\n O O31 1 0.0000 0.1232 0.1105 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.9954 0.7467 1.0000\n Li Li2 1.0000 0.5000 0.0003 0.2558 1.0000\n Li Li3 1.0000 0.0000 0.7451 0.7417 1.0000\n Li Li4 1.0000 0.0000 0.7454 0.2622 1.0000\n Li Li5 1.0000 0.5000 0.4977 0.7375 1.0000\n Li Li6 1.0000 0.5000 0.5055 0.2598 1.0000\n Li Li7 1.0000 0.0000 0.2625 0.7401 1.0000\n Li Li8 1.0000 0.0000 0.2518 0.2550 1.0000\n Li Li9 1.0000 0.0000 0.4987 0.5041 1.0000\n Mn Mn1 1.0000 0.0000 0.0014 0.0001 1.0000\n Mn Mn2 1.0000 0.5000 0.2558 0.5045 1.0000\n Co Co1 1.0000 0.0000 0.9950 0.4989 1.0000\n Co Co2 1.0000 0.5000 0.7438 0.9995 1.0000\n Co Co3 1.0000 0.5000 0.7350 0.4919 1.0000\n Co Co4 1.0000 0.0000 0.4947 0.0005 1.0000\n Co Co5 1.0000 0.5000 0.2571 0.9999 1.0000\n O O1 1.0000 0.0667 0.0425 0.8874 1.0000\n O O2 1.0000 0.5000 0.1254 0.3894 1.0000\n O O3 1.0000 0.5373 0.3482 0.8904 1.0000\n O O4 1.0000 0.0000 0.8709 0.3863 1.0000\n O O5 1.0000 0.5000 0.6212 0.8855 1.0000\n O O6 1.0000 0.5000 0.6351 0.3776 1.0000\n O O7 1.0000 0.0000 0.3711 0.8810 1.0000\n O O8 1.0000 0.0000 0.3608 0.3913 1.0000\n O O9 1.0000 0.5000 0.8834 0.6133 1.0000\n O O10 1.0000 0.5602 0.5940 0.1112 1.0000\n O O11 1.0000 0.0000 0.6366 0.6136 1.0000\n O O12 1.0000 0.0000 0.6353 0.1143 1.0000\n O O13 1.0000 0.5000 0.3619 0.6170 1.0000\n O O14 1.0000 0.5000 0.3822 0.1215 1.0000\n O O15 1.0000 0.0000 0.1341 0.6115 1.0000\n O O16 1.0000 0.5312 0.0518 0.1105 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dbca3b08-8e0c-4267-a0b6-8510eb41fdb2", "mp_id": "mp-1100645", "action_prompt": "Rotate all surrounding atoms within 2.5824 angstrom of the center atom at index 21 by 291.5561 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.5147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6902 0.6902 0.9324 1\n Li Li1 1 0.0684 0.0684 0.8042 1\n Li Li2 1 0.4352 0.4352 0.6819 1\n Li Li3 1 0.3089 0.3089 0.0647 1\n Li Li4 1 0.9373 0.9373 0.1915 1\n Li Li5 1 0.5623 0.5623 0.3165 1\n Li Li6 1 0.8120 0.8120 0.5654 1\n Li Li7 1 0.1869 0.1869 0.4403 1\n Li Li8 1 0.7469 0.7469 0.7496 1\n Mn Mn9 1 0.0001 0.0001 0.9996 1\n Mn Mn10 1 0.3665 0.3665 0.8711 1\n Co Co11 1 0.1346 0.1346 0.6313 1\n Co Co12 1 0.5047 0.5047 0.5034 1\n Co Co13 1 0.8786 0.8786 0.3768 1\n Co Co14 1 0.2513 0.2513 0.2519 1\n Co Co15 1 0.6281 0.6281 0.1270 1\n O O16 1 0.5209 0.5209 0.9151 1\n O O17 1 0.9025 0.9025 0.7947 1\n O O18 1 0.2706 0.2706 0.6520 1\n O O19 1 0.1520 0.1520 0.0382 1\n O O20 1 0.7775 0.7775 0.1612 1\n O O21 1 0.4022 0.4022 0.2848 1\n O O22 1 0.6469 0.6469 0.5333 1\n O O23 1 0.0267 0.0267 0.4100 1\n O O24 1 0.8483 0.8483 0.9596 1\n O O25 1 0.2291 0.2291 0.8481 1\n O O26 1 0.5927 0.5927 0.7119 1\n O O27 1 0.4724 0.4724 0.0838 1\n O O28 1 0.0977 0.0977 0.2113 1\n O O29 1 0.7246 0.7246 0.3363 1\n O O30 1 0.9729 0.9729 0.5888 1\n O O31 1 0.3512 0.3512 0.4633 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6902 0.6902 0.9324 1.0000\n Li Li2 1.0000 0.0684 0.0684 0.8042 1.0000\n Li Li3 1.0000 0.4352 0.4352 0.6819 1.0000\n Li Li4 1.0000 0.3089 0.3089 0.0647 1.0000\n Li Li5 1.0000 0.7775 0.4249 0.1915 1.0000\n Li Li6 1.0000 0.1211 0.7992 0.3165 1.0000\n Li Li7 1.0000 0.8120 0.8120 0.5654 1.0000\n Li Li8 1.0000 0.1869 0.1869 0.4403 1.0000\n Li Li9 1.0000 0.7469 0.7469 0.7496 1.0000\n Mn Mn1 1.0000 0.0001 0.0001 0.9996 1.0000\n Mn Mn2 1.0000 0.3665 0.3665 0.8711 1.0000\n Co Co1 1.0000 0.1346 0.1346 0.6313 1.0000\n Co Co2 1.0000 0.5047 0.5047 0.5034 1.0000\n Co Co3 1.0000 0.5414 0.6083 0.3768 1.0000\n Co Co4 1.0000 0.7241 0.9711 0.2519 1.0000\n Co Co5 1.0000 0.6281 0.6281 0.1270 1.0000\n O O1 1.0000 0.5209 0.5209 0.9151 1.0000\n O O2 1.0000 0.9025 0.9025 0.7947 1.0000\n O O3 1.0000 0.2706 0.2706 0.6520 1.0000\n O O4 1.0000 0.1520 0.1520 0.0382 1.0000\n O O5 1.0000 0.7775 0.7775 0.1612 1.0000\n O O6 1.0000 0.4022 0.4022 0.2848 1.0000\n O O7 1.0000 0.6469 0.6469 0.5333 1.0000\n O O8 1.0000 0.0267 0.0267 0.4100 1.0000\n O O9 1.0000 0.8483 0.8483 0.9596 1.0000\n O O10 1.0000 0.2291 0.2291 0.8481 1.0000\n O O11 1.0000 0.5927 0.5927 0.7119 1.0000\n O O12 1.0000 0.4724 0.4724 0.0838 1.0000\n O O13 1.0000 0.0977 0.0977 0.2113 1.0000\n O O14 1.0000 0.7246 0.7246 0.3363 1.0000\n O O15 1.0000 0.9729 0.9729 0.5888 1.0000\n O O16 1.0000 0.3512 0.3512 0.4633 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "57b83213-4b8c-4c90-922e-e025eb09c65b", "mp_id": "mp-1100655", "action_prompt": "Rotate all surrounding atoms within 2.4290 angstrom of the center atom at index 14 by 121.3935 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.7660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6926 0.6926 0.9327 1\n Li Li1 1 0.0595 0.0595 0.8126 1\n Li Li2 1 0.4349 0.4349 0.6949 1\n Li Li3 1 0.3139 0.3139 0.0595 1\n Li Li4 1 0.9345 0.9345 0.1847 1\n Li Li5 1 0.5641 0.5641 0.3093 1\n Li Li6 1 0.8129 0.8129 0.5683 1\n Li Li7 1 0.1890 0.1890 0.4350 1\n Li Li8 1 0.3739 0.3739 0.8763 1\n Mn Mn9 1 0.9916 0.9916 0.9983 1\n Mn Mn10 1 0.5023 0.5023 0.4988 1\n Co Co11 1 0.7642 0.7642 0.7579 1\n Co Co12 1 0.1290 0.1290 0.6313 1\n Co Co13 1 0.8742 0.8742 0.3734 1\n Co Co14 1 0.2503 0.2503 0.2493 1\n Co Co15 1 0.6243 0.6243 0.1242 1\n O O16 1 0.5285 0.5285 0.9191 1\n O O17 1 0.8988 0.8988 0.7773 1\n O O18 1 0.2747 0.2747 0.6590 1\n O O19 1 0.1427 0.1427 0.0403 1\n O O20 1 0.7774 0.7774 0.1641 1\n O O21 1 0.4017 0.4017 0.2877 1\n O O22 1 0.6444 0.6444 0.5344 1\n O O23 1 0.0312 0.0312 0.4167 1\n O O24 1 0.8554 0.8554 0.9727 1\n O O25 1 0.2178 0.2178 0.8365 1\n O O26 1 0.5961 0.5961 0.7101 1\n O O27 1 0.4708 0.4708 0.0848 1\n O O28 1 0.0983 0.0983 0.2083 1\n O O29 1 0.7195 0.7195 0.3382 1\n O O30 1 0.9730 0.9730 0.5808 1\n O O31 1 0.3587 0.3587 0.4636 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6926 0.6926 0.9327 1.0000\n Li Li2 1.0000 0.0595 0.0595 0.8126 1.0000\n Li Li3 1.0000 0.4349 0.4349 0.6949 1.0000\n Li Li4 1.0000 0.3139 0.3139 0.0595 1.0000\n Li Li5 1.0000 0.9345 0.9345 0.1847 1.0000\n Li Li6 1.0000 0.5641 0.5641 0.3093 1.0000\n Li Li7 1.0000 0.8129 0.8129 0.5683 1.0000\n Li Li8 1.0000 0.1889 0.1890 0.4350 1.0000\n Li Li9 1.0000 0.3739 0.3739 0.8763 1.0000\n Mn Mn1 1.0000 0.9916 0.9916 0.9983 1.0000\n Mn Mn2 1.0000 0.5023 0.5023 0.4988 1.0000\n Co Co1 1.0000 0.7642 0.7642 0.7579 1.0000\n Co Co2 1.0000 0.1290 0.1290 0.6313 1.0000\n Co Co3 1.0000 0.8742 0.8742 0.3734 1.0000\n Co Co4 1.0000 0.2503 0.2503 0.2493 1.0000\n Co Co5 1.0000 0.6243 0.6243 0.1242 1.0000\n O O1 1.0000 0.5285 0.5285 0.9191 1.0000\n O O2 1.0000 0.8988 0.8988 0.7773 1.0000\n O O3 1.0000 0.2747 0.2747 0.6590 1.0000\n O O4 1.0000 0.1427 0.1427 0.0403 1.0000\n O O5 1.0000 0.9789 0.9857 0.1641 1.0000\n O O6 1.0000 0.5805 0.7563 0.2877 1.0000\n O O7 1.0000 0.6444 0.6444 0.5344 1.0000\n O O8 1.0000 0.0312 0.0312 0.4167 1.0000\n O O9 1.0000 0.8554 0.8554 0.9727 1.0000\n O O10 1.0000 0.2178 0.2178 0.8365 1.0000\n O O11 1.0000 0.5961 0.5961 0.7101 1.0000\n O O12 1.0000 0.4708 0.4708 0.0848 1.0000\n O O13 1.0000 0.9232 0.7421 0.2083 1.0000\n O O14 1.0000 0.1829 0.8148 0.3382 1.0000\n O O15 1.0000 0.9730 0.9730 0.5808 1.0000\n O O16 1.0000 0.3587 0.3587 0.4636 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f1762ae9-b822-454e-89f9-cff65c51a017", "mp_id": "mp-1100709", "action_prompt": "Rotate all surrounding atoms within 3.4218 angstrom of the center atom at index 1 by 133.5755 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 202.2400\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1460 0.4308 0.8087 1\n Mg Mg2 1 0.8540 0.5692 0.1913 1\n Mg Mg3 1 0.0863 0.8751 0.6607 1\n Mg Mg4 1 0.9137 0.1249 0.3393 1\n Si Si5 1 0.4622 0.8289 0.3842 1\n Si Si6 1 0.5378 0.1711 0.6158 1\n Si Si7 1 0.3092 0.2385 0.1068 1\n Si Si8 1 0.2800 0.8694 0.0710 1\n Si Si9 1 0.6908 0.7615 0.8932 1\n Si Si10 1 0.7200 0.1306 0.9290 1\n", "output": "data_image0\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum \"Mg5 Si6\"\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4374 0.4073 0.5000 1.0000\n Mg Mg2 1.0000 0.1460 0.4308 0.8087 1.0000\n Mg Mg3 1.0000 0.7289 0.3838 0.1913 1.0000\n Mg Mg4 1.0000 0.0863 0.8751 0.6607 1.0000\n Mg Mg5 1.0000 0.3958 0.7957 0.3393 1.0000\n Si Si1 1.0000 0.4622 0.8289 0.3842 1.0000\n Si Si2 1.0000 0.9433 0.7121 0.6158 1.0000\n Si Si3 1.0000 0.3625 0.3394 0.1068 1.0000\n Si Si4 1.0000 0.6026 0.8551 0.0710 1.0000\n Si Si5 1.0000 0.5124 0.4752 0.8932 1.0000\n Si Si6 1.0000 0.2723 0.9594 0.9290 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "91ca5e82-ffeb-4308-9cdd-280c239bd68b", "mp_id": "mp-1100895", "action_prompt": "Rotate all surrounding atoms within 2.9285 angstrom of the center atom at index 2 by 92.5679 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y5O4F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y5O4F7\n_chemical_formula_sum 'Y10 O8 F14'\n_cell_volume 510.9003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.2037 0.2207 0.0210 1\n Y Y1 1 0.1605 0.6711 0.9393 1\n Y Y2 1 0.7248 0.3673 0.5646 1\n Y Y3 1 0.3471 0.2968 0.5149 1\n Y Y4 1 0.4780 0.9505 0.0733 1\n Y Y5 1 0.6529 0.7968 0.5149 1\n Y Y6 1 0.5220 0.4505 0.0733 1\n Y Y7 1 0.2752 0.8673 0.5646 1\n Y Y8 1 0.8395 0.1711 0.9393 1\n Y Y9 1 0.7963 0.7207 0.0210 1\n O O10 1 0.4065 0.0002 0.4061 1\n O O11 1 0.3121 0.4540 0.9281 1\n O O12 1 0.4134 0.2391 0.1701 1\n O O13 1 0.2674 0.9216 0.9241 1\n O O14 1 0.7326 0.4216 0.9241 1\n O O15 1 0.5866 0.7391 0.1701 1\n O O16 1 0.5935 0.5002 0.4061 1\n O O17 1 0.6879 0.9540 0.9281 1\n F F18 1 0.1612 0.2490 0.3423 1\n F F19 1 0.9877 0.8598 0.0776 1\n F F20 1 0.0178 0.0258 0.8030 1\n F F21 1 0.8076 0.2174 0.2697 1\n F F22 1 0.7864 0.6494 0.6714 1\n F F23 1 0.7554 0.0868 0.5995 1\n F F24 1 0.5317 0.3006 0.6953 1\n F F25 1 0.4683 0.8006 0.6953 1\n F F26 1 0.2446 0.5868 0.5995 1\n F F27 1 0.1924 0.7174 0.2697 1\n F F28 1 0.2136 0.1494 0.6714 1\n F F29 1 0.0123 0.3598 0.0776 1\n F F30 1 0.9822 0.5258 0.8030 1\n F F31 1 0.8388 0.7490 0.3423 1\n", "output": "data_image0\n_chemical_formula_structural Y10O8F14\n_chemical_formula_sum \"Y10 O8 F14\"\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.2037 0.2207 0.0210 1.0000\n Y Y2 1.0000 0.1605 0.6711 0.9393 1.0000\n Y Y3 1.0000 0.7248 0.3673 0.5646 1.0000\n Y Y4 1.0000 0.3471 0.2968 0.5149 1.0000\n Y Y5 1.0000 0.4780 0.9505 0.0733 1.0000\n Y Y6 1.0000 0.6529 0.7968 0.5149 1.0000\n Y Y7 1.0000 0.5220 0.4505 0.0733 1.0000\n Y Y8 1.0000 0.2752 0.8673 0.5646 1.0000\n Y Y9 1.0000 0.8395 0.1711 0.9393 1.0000\n Y Y10 1.0000 0.7963 0.7207 0.0210 1.0000\n O O1 1.0000 0.4065 0.0002 0.4061 1.0000\n O O2 1.0000 0.3121 0.4540 0.9281 1.0000\n O O3 1.0000 0.4134 0.2391 0.1701 1.0000\n O O4 1.0000 0.2674 0.9216 0.9241 1.0000\n O O5 1.0000 0.7596 0.4786 0.9241 1.0000\n O O6 1.0000 0.5866 0.7391 0.1701 1.0000\n O O7 1.0000 0.5928 0.1475 0.4061 1.0000\n O O8 1.0000 0.6879 0.9540 0.9281 1.0000\n F F1 1.0000 0.1612 0.2490 0.3423 1.0000\n F F2 1.0000 0.9877 0.8598 0.0776 1.0000\n F F3 1.0000 0.0178 0.0258 0.8030 1.0000\n F F4 1.0000 0.7744 0.3948 0.2697 1.0000\n F F5 1.0000 0.5250 0.4642 0.6714 1.0000\n F F6 1.0000 0.9497 0.4290 0.5995 1.0000\n F F7 1.0000 0.8136 0.1608 0.6953 1.0000\n F F8 1.0000 0.4683 0.8006 0.6953 1.0000\n F F9 1.0000 0.2446 0.5868 0.5995 1.0000\n F F10 1.0000 0.1924 0.7174 0.2697 1.0000\n F F11 1.0000 0.2136 0.1494 0.6714 1.0000\n F F12 1.0000 0.0123 0.3598 0.0776 1.0000\n F F13 1.0000 0.9822 0.5258 0.8030 1.0000\n F F14 1.0000 0.8388 0.7490 0.3423 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "46c95b71-6f1c-4e71-9ce8-bc1d093eb30f", "mp_id": "mp-1101365", "action_prompt": "Rotate all surrounding atoms within 2.7816 angstrom of the center atom at index 2 by 113.1442 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V9(P2O7)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V9(P2O7)8\n_chemical_formula_sum 'V9 P16 O56'\n_cell_volume 1130.1161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0602 0.0547 0.1867 1\n V V1 1 0.2059 0.8096 0.5729 1\n V V2 1 0.4375 0.4462 0.2987 1\n V V3 1 0.2929 0.6999 0.9323 1\n V V4 1 0.5000 0.5000 0.5000 1\n V V5 1 0.7071 0.3001 0.0677 1\n V V6 1 0.5625 0.5538 0.7013 1\n V V7 1 0.7941 0.1904 0.4271 1\n V V8 1 0.9398 0.9453 0.8133 1\n P P9 1 0.0524 0.7315 0.1710 1\n P P10 1 0.0899 0.2732 0.3709 1\n P P11 1 0.2656 0.9588 0.7702 1\n P P12 1 0.1921 0.1409 0.5242 1\n P P13 1 0.4515 0.7648 0.3414 1\n P P14 1 0.2311 0.5382 0.7291 1\n P P15 1 0.4065 0.2183 0.1326 1\n P P16 1 0.6853 0.6276 0.0148 1\n P P17 1 0.3147 0.3724 0.9852 1\n P P18 1 0.5935 0.7817 0.8674 1\n P P19 1 0.7689 0.4618 0.2709 1\n P P20 1 0.5485 0.2352 0.6586 1\n P P21 1 0.8079 0.8591 0.4758 1\n P P22 1 0.7344 0.0412 0.2298 1\n P P23 1 0.9101 0.7268 0.6291 1\n P P24 1 0.9476 0.2685 0.8290 1\n O O25 1 0.0769 0.8946 0.1205 1\n O O26 1 0.1270 0.6796 0.0566 1\n O O27 1 0.0917 0.6944 0.2629 1\n O O28 1 0.0478 0.7050 0.5425 1\n O O29 1 0.0308 0.2031 0.2899 1\n O O30 1 0.1775 0.2216 0.0379 1\n O O31 1 0.2789 0.5065 0.0092 1\n O O32 1 0.1086 0.9446 0.8376 1\n O O33 1 0.2387 0.4102 0.3098 1\n O O34 1 0.1054 0.1469 0.4482 1\n O O35 1 0.4053 0.7621 0.2498 1\n O O36 1 0.1812 0.6078 0.6516 1\n O O37 1 0.4060 0.3578 0.0547 1\n O O38 1 0.0857 0.1079 0.6537 1\n O O39 1 0.2514 0.0914 0.1946 1\n O O40 1 0.3776 0.8279 0.4424 1\n O O41 1 0.2836 0.8869 0.6670 1\n O O42 1 0.1244 0.3635 0.7895 1\n O O43 1 0.2326 0.6103 0.8261 1\n O O44 1 0.4400 0.6042 0.3997 1\n O O45 1 0.5857 0.5986 0.1471 1\n O O46 1 0.3257 0.3010 0.4729 1\n O O47 1 0.2423 0.0159 0.4948 1\n O O48 1 0.3234 0.8959 0.8449 1\n O O49 1 0.5358 0.1839 0.0509 1\n O O50 1 0.4639 0.2843 0.2161 1\n O O51 1 0.6291 0.8655 0.2928 1\n O O52 1 0.3883 0.5398 0.6538 1\n O O53 1 0.6117 0.4602 0.3462 1\n O O54 1 0.3709 0.1345 0.7072 1\n O O55 1 0.5361 0.7157 0.7839 1\n O O56 1 0.4642 0.8161 0.9491 1\n O O57 1 0.6766 0.1041 0.1551 1\n O O58 1 0.7577 0.9841 0.5052 1\n O O59 1 0.6743 0.6990 0.5271 1\n O O60 1 0.4143 0.4014 0.8529 1\n O O61 1 0.5600 0.3958 0.6003 1\n O O62 1 0.7674 0.3897 0.1739 1\n O O63 1 0.8756 0.6365 0.2105 1\n O O64 1 0.7164 0.1131 0.3330 1\n O O65 1 0.6224 0.1721 0.5576 1\n O O66 1 0.7486 0.9086 0.8054 1\n O O67 1 0.9143 0.8921 0.3463 1\n O O68 1 0.5940 0.6422 0.9453 1\n O O69 1 0.8188 0.3922 0.3484 1\n O O70 1 0.5947 0.2379 0.7502 1\n O O71 1 0.8946 0.8531 0.5518 1\n O O72 1 0.7613 0.5898 0.6902 1\n O O73 1 0.8914 0.0554 0.1624 1\n O O74 1 0.7211 0.4935 0.9909 1\n O O75 1 0.8225 0.7784 0.9621 1\n O O76 1 0.9692 0.7969 0.7101 1\n O O77 1 0.9522 0.2950 0.4575 1\n O O78 1 0.9083 0.3056 0.7371 1\n O O79 1 0.8730 0.3204 0.9434 1\n O O80 1 0.9231 0.1054 0.8795 1\n", "output": "data_image0\n_chemical_formula_structural V9P16O56\n_chemical_formula_sum \"V9 P16 O56\"\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0602 0.0547 0.1867 1.0000\n V V2 1.0000 0.2059 0.8096 0.5729 1.0000\n V V3 1.0000 0.4375 0.4462 0.2987 1.0000\n V V4 1.0000 0.2929 0.6999 0.9323 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.7071 0.3001 0.0677 1.0000\n V V7 1.0000 0.5625 0.5538 0.7013 1.0000\n V V8 1.0000 0.7941 0.1904 0.4271 1.0000\n V V9 1.0000 0.9398 0.9453 0.8133 1.0000\n P P1 1.0000 0.0524 0.7315 0.1710 1.0000\n P P2 1.0000 0.0899 0.2732 0.3709 1.0000\n P P3 1.0000 0.2656 0.9588 0.7702 1.0000\n P P4 1.0000 0.1921 0.1409 0.5242 1.0000\n P P5 1.0000 0.4515 0.7648 0.3414 1.0000\n P P6 1.0000 0.2311 0.5382 0.7291 1.0000\n P P7 1.0000 0.4065 0.2183 0.1326 1.0000\n P P8 1.0000 0.6853 0.6276 0.0148 1.0000\n P P9 1.0000 0.3147 0.3724 0.9852 1.0000\n P P10 1.0000 0.5935 0.7817 0.8674 1.0000\n P P11 1.0000 0.7689 0.4618 0.2709 1.0000\n P P12 1.0000 0.5485 0.2352 0.6586 1.0000\n P P13 1.0000 0.8079 0.8591 0.4758 1.0000\n P P14 1.0000 0.7344 0.0412 0.2298 1.0000\n P P15 1.0000 0.9101 0.7268 0.6291 1.0000\n P P16 1.0000 0.9476 0.2685 0.8290 1.0000\n O O1 1.0000 0.0769 0.8946 0.1205 1.0000\n O O2 1.0000 0.1270 0.6796 0.0566 1.0000\n O O3 1.0000 0.0917 0.6944 0.2629 1.0000\n O O4 1.0000 0.0478 0.7050 0.5425 1.0000\n O O5 1.0000 0.0308 0.2031 0.2899 1.0000\n O O6 1.0000 0.1775 0.2216 0.0379 1.0000\n O O7 1.0000 0.2789 0.5065 0.0092 1.0000\n O O8 1.0000 0.1086 0.9446 0.8376 1.0000\n O O9 1.0000 0.5888 0.4776 0.1331 1.0000\n O O10 1.0000 0.1054 0.1469 0.4482 1.0000\n O O11 1.0000 0.4053 0.7621 0.2498 1.0000\n O O12 1.0000 0.1812 0.6078 0.6516 1.0000\n O O13 1.0000 0.4060 0.3578 0.0547 1.0000\n O O14 1.0000 0.0857 0.1079 0.6537 1.0000\n O O15 1.0000 0.2514 0.0914 0.1946 1.0000\n O O16 1.0000 0.3776 0.8279 0.4424 1.0000\n O O17 1.0000 0.2836 0.8869 0.6670 1.0000\n O O18 1.0000 0.1244 0.3635 0.7895 1.0000\n O O19 1.0000 0.2326 0.6103 0.8261 1.0000\n O O20 1.0000 0.4207 0.6566 0.2624 1.0000\n O O21 1.0000 0.5493 0.5086 0.3832 1.0000\n O O22 1.0000 0.2725 0.3878 0.2453 1.0000\n O O23 1.0000 0.2423 0.0159 0.4948 1.0000\n O O24 1.0000 0.3234 0.8959 0.8449 1.0000\n O O25 1.0000 0.5358 0.1839 0.0509 1.0000\n O O26 1.0000 0.4060 0.2286 0.3622 1.0000\n O O27 1.0000 0.6291 0.8655 0.2928 1.0000\n O O28 1.0000 0.3883 0.5398 0.6538 1.0000\n O O29 1.0000 0.2343 0.4203 0.4507 1.0000\n O O30 1.0000 0.3709 0.1345 0.7072 1.0000\n O O31 1.0000 0.5361 0.7157 0.7839 1.0000\n O O32 1.0000 0.4642 0.8161 0.9491 1.0000\n O O33 1.0000 0.6766 0.1041 0.1551 1.0000\n O O34 1.0000 0.7577 0.9841 0.5052 1.0000\n O O35 1.0000 0.6743 0.6990 0.5271 1.0000\n O O36 1.0000 0.4143 0.4014 0.8529 1.0000\n O O37 1.0000 0.5600 0.3958 0.6003 1.0000\n O O38 1.0000 0.7674 0.3897 0.1739 1.0000\n O O39 1.0000 0.8756 0.6365 0.2105 1.0000\n O O40 1.0000 0.7164 0.1131 0.3330 1.0000\n O O41 1.0000 0.6224 0.1721 0.5576 1.0000\n O O42 1.0000 0.7486 0.9086 0.8054 1.0000\n O O43 1.0000 0.9143 0.8921 0.3463 1.0000\n O O44 1.0000 0.5940 0.6422 0.9453 1.0000\n O O45 1.0000 0.8188 0.3922 0.3484 1.0000\n O O46 1.0000 0.5947 0.2379 0.7502 1.0000\n O O47 1.0000 0.8946 0.8531 0.5518 1.0000\n O O48 1.0000 0.7613 0.5898 0.6902 1.0000\n O O49 1.0000 0.8914 0.0554 0.1624 1.0000\n O O50 1.0000 0.7211 0.4935 0.9909 1.0000\n O O51 1.0000 0.8225 0.7784 0.9621 1.0000\n O O52 1.0000 0.9692 0.7969 0.7101 1.0000\n O O53 1.0000 0.9522 0.2950 0.4575 1.0000\n O O54 1.0000 0.9083 0.3056 0.7371 1.0000\n O O55 1.0000 0.8730 0.3204 0.9434 1.0000\n O O56 1.0000 0.9231 0.1054 0.8795 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b167030e-cbbf-4d64-bc49-74fdc1f674b5", "mp_id": "mp-1101490", "action_prompt": "Rotate all surrounding atoms within 2.7858 angstrom of the center atom at index 44 by 294.7480 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb3(PO4)4\n_chemical_formula_sum 'Sb9 P12 O48'\n_cell_volume 1032.0725\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6415 0.2741 0.1177 1\n Sb Sb1 1 0.1444 0.9047 0.5249 1\n Sb Sb2 1 0.8505 0.4233 0.8171 1\n Sb Sb3 1 0.0064 0.8272 0.8430 1\n Sb Sb4 1 0.4933 0.6799 0.1669 1\n Sb Sb5 1 0.9933 0.4956 0.4874 1\n Sb Sb6 1 0.4296 0.3314 0.8350 1\n Sb Sb7 1 0.0394 0.1468 0.1740 1\n Sb Sb8 1 0.5520 0.0100 0.4904 1\n P P9 1 0.8160 0.7939 0.6161 1\n P P10 1 0.2953 0.6762 0.3843 1\n P P11 1 0.7042 0.9816 0.2551 1\n P P12 1 0.1761 0.5284 0.7137 1\n P P13 1 0.2053 0.1948 0.4045 1\n P P14 1 0.8166 0.1292 0.9400 1\n P P15 1 0.7980 0.4954 0.2724 1\n P P16 1 0.2894 0.0217 0.7450 1\n P P17 1 0.1930 0.8470 0.0624 1\n P P18 1 0.2911 0.3701 0.0702 1\n P P19 1 0.7012 0.6496 0.9515 1\n P P20 1 0.7110 0.3143 0.5913 1\n O O21 1 0.7022 0.0336 0.3693 1\n O O22 1 0.7086 0.3222 0.7153 1\n O O23 1 0.1094 0.9810 0.7642 1\n O O24 1 0.1091 0.6500 0.4117 1\n O O25 1 0.9088 0.5915 0.2238 1\n O O26 1 0.2886 0.1933 0.7562 1\n O O27 1 0.1858 0.8300 0.9396 1\n O O28 1 0.1666 0.5125 0.5958 1\n O O29 1 0.3768 0.8280 0.0877 1\n O O30 1 0.9139 0.9145 0.5625 1\n O O31 1 0.2939 0.8515 0.4071 1\n O O32 1 0.6151 0.8317 0.2512 1\n O O33 1 0.3722 0.1907 0.4440 1\n O O34 1 0.1670 0.0190 0.0805 1\n O O35 1 0.8925 0.3411 0.5661 1\n O O36 1 0.6905 0.1453 0.5737 1\n O O37 1 0.9117 0.2321 0.8712 1\n O O38 1 0.3447 0.4980 0.7492 1\n O O39 1 0.1269 0.3518 0.1171 1\n O O40 1 0.8656 0.1678 0.0543 1\n O O41 1 0.1225 0.3467 0.4093 1\n O O42 1 0.6483 0.8226 0.5840 1\n O O43 1 0.3144 0.6665 0.2652 1\n O O44 1 0.3739 0.5221 0.0843 1\n O O45 1 0.5888 0.7043 0.8770 1\n O O46 1 0.7137 0.4721 0.9486 1\n O O47 1 0.8812 0.6409 0.5840 1\n O O48 1 0.8700 0.9727 0.9153 1\n O O49 1 0.5935 0.4094 0.5474 1\n O O50 1 0.8872 0.6795 0.9235 1\n O O51 1 0.0921 0.0915 0.4637 1\n O O52 1 0.6742 0.6888 0.0674 1\n O O53 1 0.8769 0.9738 0.2212 1\n O O54 1 0.4146 0.9472 0.7993 1\n O O55 1 0.8091 0.5003 0.3945 1\n O O56 1 0.0841 0.7523 0.1140 1\n O O57 1 0.4070 0.5948 0.4451 1\n O O58 1 0.3958 0.2523 0.1156 1\n O O59 1 0.1249 0.6836 0.7493 1\n O O60 1 0.6120 0.5220 0.2425 1\n O O61 1 0.2706 0.3483 0.9516 1\n O O62 1 0.6070 0.0853 0.1887 1\n O O63 1 0.6409 0.1542 0.9389 1\n O O64 1 0.8368 0.8123 0.7343 1\n O O65 1 0.0721 0.4108 0.7621 1\n O O66 1 0.8058 0.3249 0.2431 1\n O O67 1 0.2049 0.1412 0.2901 1\n O O68 1 0.3017 0.9980 0.6224 1\n", "output": "data_image0\n_chemical_formula_structural Sb9P12O48\n_chemical_formula_sum \"Sb9 P12 O48\"\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6415 0.2741 0.1177 1.0000\n Sb Sb2 1.0000 0.1444 0.9047 0.5249 1.0000\n Sb Sb3 1.0000 0.8505 0.4233 0.8171 1.0000\n Sb Sb4 1.0000 0.0064 0.8272 0.8430 1.0000\n Sb Sb5 1.0000 0.4917 0.6897 0.0213 1.0000\n Sb Sb6 1.0000 0.9933 0.4956 0.4874 1.0000\n Sb Sb7 1.0000 0.4296 0.3314 0.8350 1.0000\n Sb Sb8 1.0000 0.0394 0.1468 0.1740 1.0000\n Sb Sb9 1.0000 0.5520 0.0100 0.4904 1.0000\n P P1 1.0000 0.8160 0.7939 0.6161 1.0000\n P P2 1.0000 0.2953 0.6762 0.3843 1.0000\n P P3 1.0000 0.7042 0.9816 0.2551 1.0000\n P P4 1.0000 0.1761 0.5284 0.7137 1.0000\n P P5 1.0000 0.2053 0.1948 0.4045 1.0000\n P P6 1.0000 0.8166 0.1292 0.9400 1.0000\n P P7 1.0000 0.7980 0.4954 0.2724 1.0000\n P P8 1.0000 0.2894 0.0217 0.7450 1.0000\n P P9 1.0000 0.1930 0.8470 0.0624 1.0000\n P P10 1.0000 0.2925 0.4456 0.1747 1.0000\n P P11 1.0000 0.7012 0.6496 0.9515 1.0000\n P P12 1.0000 0.7110 0.3143 0.5913 1.0000\n O O1 1.0000 0.7022 0.0336 0.3693 1.0000\n O O2 1.0000 0.7086 0.3222 0.7153 1.0000\n O O3 1.0000 0.1094 0.9810 0.7642 1.0000\n O O4 1.0000 0.1091 0.6500 0.4117 1.0000\n O O5 1.0000 0.9088 0.5915 0.2238 1.0000\n O O6 1.0000 0.2886 0.1933 0.7562 1.0000\n O O7 1.0000 0.1858 0.8300 0.9396 1.0000\n O O8 1.0000 0.1666 0.5125 0.5958 1.0000\n O O9 1.0000 0.3768 0.8280 0.0877 1.0000\n O O10 1.0000 0.9139 0.9145 0.5625 1.0000\n O O11 1.0000 0.2939 0.8515 0.4071 1.0000\n O O12 1.0000 0.6151 0.8317 0.2512 1.0000\n O O13 1.0000 0.3722 0.1907 0.4440 1.0000\n O O14 1.0000 0.1670 0.0190 0.0805 1.0000\n O O15 1.0000 0.8925 0.3411 0.5661 1.0000\n O O16 1.0000 0.6905 0.1453 0.5737 1.0000\n O O17 1.0000 0.9117 0.2321 0.8712 1.0000\n O O18 1.0000 0.3447 0.4980 0.7492 1.0000\n O O19 1.0000 0.1283 0.4994 0.2077 1.0000\n O O20 1.0000 0.8656 0.1678 0.0543 1.0000\n O O21 1.0000 0.1225 0.3467 0.4093 1.0000\n O O22 1.0000 0.6483 0.8226 0.5840 1.0000\n O O23 1.0000 0.3125 0.8121 0.0745 1.0000\n O O24 1.0000 0.3739 0.5221 0.0843 1.0000\n O O25 1.0000 0.5888 0.7043 0.8770 1.0000\n O O26 1.0000 0.7137 0.4721 0.9486 1.0000\n O O27 1.0000 0.8812 0.6409 0.5840 1.0000\n O O28 1.0000 0.8700 0.9727 0.9153 1.0000\n O O29 1.0000 0.5935 0.4094 0.5474 1.0000\n O O30 1.0000 0.8872 0.6795 0.9235 1.0000\n O O31 1.0000 0.0921 0.0915 0.4637 1.0000\n O O32 1.0000 0.6742 0.6888 0.0674 1.0000\n O O33 1.0000 0.8769 0.9738 0.2212 1.0000\n O O34 1.0000 0.4146 0.9472 0.7993 1.0000\n O O35 1.0000 0.8091 0.5003 0.3945 1.0000\n O O36 1.0000 0.0841 0.7523 0.1140 1.0000\n O O37 1.0000 0.4070 0.5948 0.4451 1.0000\n O O38 1.0000 0.3981 0.4593 0.2703 1.0000\n O O39 1.0000 0.1249 0.6836 0.7493 1.0000\n O O40 1.0000 0.6120 0.5220 0.2425 1.0000\n O O41 1.0000 0.2695 0.5804 0.5888 1.0000\n O O42 1.0000 0.6070 0.0853 0.1887 1.0000\n O O43 1.0000 0.6409 0.1542 0.9389 1.0000\n O O44 1.0000 0.8368 0.8123 0.7343 1.0000\n O O45 1.0000 0.0721 0.4108 0.7621 1.0000\n O O46 1.0000 0.8058 0.3249 0.2431 1.0000\n O O47 1.0000 0.2049 0.1412 0.2901 1.0000\n O O48 1.0000 0.3017 0.9980 0.6224 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "770f314a-8827-4a71-8e02-0708d3893d87", "mp_id": "mp-1101729", "action_prompt": "Rotate all surrounding atoms within 2.9640 angstrom of the center atom at index 22 by 256.3304 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbFe7(PO4)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFe7(PO4)12\n_chemical_formula_sum 'Nb1 Fe7 P12 O48'\n_cell_volume 957.6713\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7471 0.4651 0.6181 1\n Fe Fe1 1 0.2506 0.9641 0.6192 1\n Fe Fe2 1 0.2525 0.5329 0.3824 1\n Fe Fe3 1 0.2484 0.0349 0.1188 1\n Fe Fe4 1 0.2496 0.4646 0.8817 1\n Fe Fe5 1 0.7510 0.5376 0.1191 1\n Fe Fe6 1 0.7521 0.9633 0.8808 1\n Fe Fe7 1 0.7500 0.0384 0.3807 1\n P P8 1 0.0344 0.2479 0.4985 1\n P P9 1 0.4696 0.7497 0.0004 1\n P P10 1 0.5309 0.2505 0.0008 1\n P P11 1 0.9687 0.7512 0.4987 1\n P P12 1 0.1081 0.3938 0.1442 1\n P P13 1 0.1103 0.1064 0.8562 1\n P P14 1 0.3850 0.6053 0.6459 1\n P P15 1 0.3887 0.8942 0.3554 1\n P P16 1 0.6102 0.1027 0.6440 1\n P P17 1 0.6103 0.3939 0.3526 1\n P P18 1 0.8920 0.6094 0.8582 1\n P P19 1 0.8895 0.8946 0.1448 1\n O O20 1 0.0653 0.6545 0.4222 1\n O O21 1 0.0658 0.8402 0.5806 1\n O O22 1 0.0637 0.9111 0.1437 1\n O O23 1 0.0646 0.5906 0.8615 1\n O O24 1 0.1283 0.1426 0.5703 1\n O O25 1 0.1398 0.3514 0.4340 1\n O O26 1 0.1789 0.4464 0.0363 1\n O O27 1 0.1769 0.0553 0.9658 1\n O O28 1 0.1478 0.2264 0.1637 1\n O O29 1 0.1477 0.2746 0.8372 1\n O O30 1 0.1734 0.4951 0.2338 1\n O O31 1 0.1827 0.0055 0.7690 1\n O O32 1 0.3200 0.9969 0.2686 1\n O O33 1 0.3115 0.5046 0.7312 1\n O O34 1 0.3554 0.7743 0.6645 1\n O O35 1 0.3505 0.7266 0.3347 1\n O O36 1 0.3291 0.5601 0.5323 1\n O O37 1 0.3231 0.9399 0.4667 1\n O O38 1 0.3653 0.8520 0.0682 1\n O O39 1 0.3711 0.6448 0.9302 1\n O O40 1 0.4362 0.0922 0.6403 1\n O O41 1 0.4376 0.4131 0.3473 1\n O O42 1 0.4331 0.1563 0.0793 1\n O O43 1 0.4356 0.3422 0.9195 1\n O O44 1 0.5654 0.6583 0.0817 1\n O O45 1 0.5674 0.8432 0.9216 1\n O O46 1 0.5610 0.5810 0.6509 1\n O O47 1 0.5623 0.9135 0.3579 1\n O O48 1 0.6287 0.3550 0.0718 1\n O O49 1 0.6353 0.1479 0.9332 1\n O O50 1 0.6768 0.0590 0.5333 1\n O O51 1 0.6670 0.4372 0.4687 1\n O O52 1 0.6496 0.2273 0.3313 1\n O O53 1 0.6521 0.2728 0.6659 1\n O O54 1 0.6893 0.4987 0.2715 1\n O O55 1 0.6768 0.0027 0.7326 1\n O O56 1 0.8188 0.9963 0.2318 1\n O O57 1 0.8271 0.5079 0.7642 1\n O O58 1 0.8530 0.7267 0.1651 1\n O O59 1 0.8535 0.7746 0.8334 1\n O O60 1 0.8190 0.5561 0.9640 1\n O O61 1 0.8250 0.9427 0.0340 1\n O O62 1 0.8604 0.6469 0.5649 1\n O O63 1 0.8692 0.8575 0.4317 1\n O O64 1 0.9366 0.0894 0.8575 1\n O O65 1 0.9343 0.4086 0.1385 1\n O O66 1 0.9377 0.1559 0.4182 1\n O O67 1 0.9310 0.3436 0.5747 1\n", "output": "data_image0\n_chemical_formula_structural NbFe7P12O48\n_chemical_formula_sum \"Nb1 Fe7 P12 O48\"\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7471 0.4651 0.6181 1.0000\n Fe Fe1 1.0000 0.2506 0.9641 0.6192 1.0000\n Fe Fe2 1.0000 0.2525 0.5329 0.3824 1.0000\n Fe Fe3 1.0000 0.2518 0.1500 0.5386 1.0000\n Fe Fe4 1.0000 0.2496 0.4646 0.8817 1.0000\n Fe Fe5 1.0000 0.7510 0.5376 0.1191 1.0000\n Fe Fe6 1.0000 0.7521 0.9633 0.8808 1.0000\n Fe Fe7 1.0000 0.7500 0.0384 0.3807 1.0000\n P P1 1.0000 0.0344 0.2479 0.4985 1.0000\n P P2 1.0000 0.4696 0.7497 0.0004 1.0000\n P P3 1.0000 0.5309 0.2505 0.0008 1.0000\n P P4 1.0000 0.9687 0.7512 0.4987 1.0000\n P P5 1.0000 0.1081 0.3938 0.1442 1.0000\n P P6 1.0000 0.1103 0.1064 0.8562 1.0000\n P P7 1.0000 0.3850 0.6053 0.6459 1.0000\n P P8 1.0000 0.3887 0.8942 0.3554 1.0000\n P P9 1.0000 0.6102 0.1027 0.6440 1.0000\n P P10 1.0000 0.6103 0.3939 0.3526 1.0000\n P P11 1.0000 0.8920 0.6094 0.8582 1.0000\n P P12 1.0000 0.8896 0.9135 0.1320 1.0000\n O O1 1.0000 0.0653 0.6545 0.4222 1.0000\n O O2 1.0000 0.0658 0.8402 0.5806 1.0000\n O O3 1.0000 0.0637 0.9111 0.1437 1.0000\n O O4 1.0000 0.0646 0.5906 0.8615 1.0000\n O O5 1.0000 0.1283 0.1426 0.5703 1.0000\n O O6 1.0000 0.1398 0.3514 0.4340 1.0000\n O O7 1.0000 0.1789 0.4464 0.0363 1.0000\n O O8 1.0000 0.1767 0.9985 0.3508 1.0000\n O O9 1.0000 0.1503 0.0443 0.6614 1.0000\n O O10 1.0000 0.1477 0.2746 0.8372 1.0000\n O O11 1.0000 0.1734 0.4951 0.2338 1.0000\n O O12 1.0000 0.1827 0.0055 0.7690 1.0000\n O O13 1.0000 0.3192 0.7220 0.1738 1.0000\n O O14 1.0000 0.3115 0.5046 0.7312 1.0000\n O O15 1.0000 0.3554 0.7743 0.6645 1.0000\n O O16 1.0000 0.3505 0.7266 0.3347 1.0000\n O O17 1.0000 0.3291 0.5601 0.5323 1.0000\n O O18 1.0000 0.3231 0.9399 0.4667 1.0000\n O O19 1.0000 0.3659 0.0271 0.1205 1.0000\n O O20 1.0000 0.3711 0.6448 0.9302 1.0000\n O O21 1.0000 0.4362 0.0922 0.6403 1.0000\n O O22 1.0000 0.4376 0.4131 0.3473 1.0000\n O O23 1.0000 0.4331 0.1563 0.0793 1.0000\n O O24 1.0000 0.4356 0.3422 0.9195 1.0000\n O O25 1.0000 0.5654 0.6583 0.0817 1.0000\n O O26 1.0000 0.5674 0.8432 0.9216 1.0000\n O O27 1.0000 0.5610 0.5810 0.6509 1.0000\n O O28 1.0000 0.5623 0.9135 0.3579 1.0000\n O O29 1.0000 0.6287 0.3550 0.0718 1.0000\n O O30 1.0000 0.6353 0.1479 0.9332 1.0000\n O O31 1.0000 0.6768 0.0590 0.5333 1.0000\n O O32 1.0000 0.6670 0.4372 0.4687 1.0000\n O O33 1.0000 0.6496 0.2273 0.3313 1.0000\n O O34 1.0000 0.6521 0.2728 0.6659 1.0000\n O O35 1.0000 0.6893 0.4987 0.2715 1.0000\n O O36 1.0000 0.6768 0.0027 0.7326 1.0000\n O O37 1.0000 0.8181 0.7718 0.1821 1.0000\n O O38 1.0000 0.8271 0.5079 0.7642 1.0000\n O O39 1.0000 0.8536 0.9253 0.0100 1.0000\n O O40 1.0000 0.8535 0.7746 0.8334 1.0000\n O O41 1.0000 0.8190 0.5561 0.9640 1.0000\n O O42 1.0000 0.8253 0.0521 0.1919 1.0000\n O O43 1.0000 0.8604 0.6469 0.5649 1.0000\n O O44 1.0000 0.8692 0.8575 0.4317 1.0000\n O O45 1.0000 0.9366 0.0894 0.8575 1.0000\n O O46 1.0000 0.9342 0.4086 0.1385 1.0000\n O O47 1.0000 0.9377 0.1559 0.4182 1.0000\n O O48 1.0000 0.9310 0.3436 0.5747 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6bb9f26e-c1fd-4267-bde8-f24960a234c3", "mp_id": "mp-1101899", "action_prompt": "Rotate all surrounding atoms within 2.8258 angstrom of the center atom at index 1 by 140.1106 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CO3\n_chemical_formula_sum 'Na4 C2 O6'\n_cell_volume 151.6785\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Na Na1 1 0.0000 0.0000 0.5000 1\n Na Na2 1 0.6738 0.3476 0.7713 1\n Na Na3 1 0.3262 0.6524 0.2287 1\n C C4 1 0.6697 0.3393 0.2452 1\n C C5 1 0.3303 0.6607 0.7548 1\n O O6 1 0.8145 0.2022 0.2604 1\n O O7 1 0.3877 0.2022 0.2604 1\n O O8 1 0.1855 0.7978 0.7396 1\n O O9 1 0.6123 0.7978 0.7396 1\n O O10 1 0.8075 0.6150 0.2117 1\n O O11 1 0.1925 0.3850 0.7883 1\n", "output": "data_image0\n_chemical_formula_structural Na4C2O6\n_chemical_formula_sum \"Na4 C2 O6\"\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na2 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na3 1.0000 0.6738 0.3476 0.7713 1.0000\n Na Na4 1.0000 0.3262 0.6524 0.2287 1.0000\n C C1 1.0000 0.6697 0.3393 0.2452 1.0000\n C C2 1.0000 0.3303 0.6607 0.7548 1.0000\n O O1 1.0000 0.7480 0.0693 0.7943 1.0000\n O O2 1.0000 0.3213 0.0693 0.7943 1.0000\n O O3 1.0000 0.4003 0.2273 0.6762 1.0000\n O O4 1.0000 0.8270 0.2273 0.6762 1.0000\n O O5 1.0000 0.4110 0.8219 0.0290 1.0000\n O O6 1.0000 0.7373 0.4747 0.4415 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9d0c619f-bbcf-46ea-b23a-3d95fca8b24a", "mp_id": "mp-1102433", "action_prompt": "Rotate all surrounding atoms within 3.8749 angstrom of the center atom at index 3 by 271.9515 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 120.7974\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.2630 0.0846 1\n Mg Mg1 1 0.2500 0.7630 0.4154 1\n Mg Mg2 1 0.7500 0.7370 0.9154 1\n Mg Mg3 1 0.7500 0.2370 0.5846 1\n F F4 1 0.2500 0.8756 0.0999 1\n F F5 1 0.2500 0.3756 0.4001 1\n F F6 1 0.7500 0.1244 0.9001 1\n F F7 1 0.7500 0.6244 0.5999 1\n F F8 1 0.2500 0.5142 0.8586 1\n F F9 1 0.2500 0.0142 0.6414 1\n F F10 1 0.7500 0.4858 0.1414 1\n F F11 1 0.7500 0.9858 0.3586 1\n", "output": "data_image0\n_chemical_formula_structural Mg4F8\n_chemical_formula_sum \"Mg4 F8\"\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7733 0.5599 0.0846 1.0000\n Mg Mg2 1.0000 0.5486 0.5770 0.4154 1.0000\n Mg Mg3 1.0000 0.5253 0.2540 0.9154 1.0000\n Mg Mg4 1.0000 0.7500 0.2370 0.5846 1.0000\n F F1 1.0000 0.2500 0.8756 0.0999 1.0000\n F F2 1.0000 0.9479 0.5638 0.4001 1.0000\n F F3 1.0000 0.5755 0.2332 0.9001 1.0000\n F F4 1.0000 0.3508 0.2502 0.5999 1.0000\n F F5 1.0000 0.1629 0.5685 0.8586 1.0000\n F F6 1.0000 0.3876 0.5515 0.6414 1.0000\n F F7 1.0000 0.1358 0.2455 0.1414 1.0000\n F F8 1.0000 0.9111 0.2625 0.3586 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b68a0862-4047-48fc-930f-780375f87570", "mp_id": "mp-1102534", "action_prompt": "Rotate all surrounding atoms within 2.6751 angstrom of the center atom at index 5 by 48.4558 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_POsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural POsS\n_chemical_formula_sum 'P4 Os4 S4'\n_cell_volume 182.2419\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1229 0.8497 0.8744 1\n P P1 1 0.6229 0.1503 0.6256 1\n P P2 1 0.8771 0.1503 0.1256 1\n P P3 1 0.3771 0.8497 0.3744 1\n Os Os4 1 0.4971 0.7271 0.7924 1\n Os Os5 1 0.9971 0.2729 0.7076 1\n Os Os6 1 0.5029 0.2729 0.2076 1\n Os Os7 1 0.0029 0.7271 0.2924 1\n S S8 1 0.8779 0.6633 0.6915 1\n S S9 1 0.3779 0.3367 0.8085 1\n S S10 1 0.1221 0.3367 0.3085 1\n S S11 1 0.6221 0.6633 0.1915 1\n", "output": "data_image0\n_chemical_formula_structural P4Os4S4\n_chemical_formula_sum \"P4 Os4 S4\"\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.5354 0.6231 0.5098 1.0000\n P P2 1.0000 0.6908 0.0349 0.9492 1.0000\n P P3 1.0000 0.5054 0.0466 0.4165 1.0000\n P P4 1.0000 0.3771 0.8497 0.3744 1.0000\n Os Os1 1.0000 0.4971 0.7271 0.7924 1.0000\n Os Os2 1.0000 0.9971 0.2729 0.7076 1.0000\n Os Os3 1.0000 0.5029 0.2729 0.2076 1.0000\n Os Os4 1.0000 0.0029 0.7271 0.2924 1.0000\n S S1 1.0000 0.9067 0.6278 0.7912 1.0000\n S S2 1.0000 0.6579 0.1742 0.2643 1.0000\n S S3 1.0000 0.1341 0.0420 0.1351 1.0000\n S S4 1.0000 0.6221 0.6633 0.1915 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "193e6bb4-ae17-451b-a190-f35b795f7051", "mp_id": "mp-1102795", "action_prompt": "Rotate all surrounding atoms within 3.7498 angstrom of the center atom at index 0 by 69.1928 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ErZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnPt\n_chemical_formula_sum 'Er4 Zn4 Pt4'\n_cell_volume 226.6697\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.0454 0.3147 1\n Er Er1 1 0.2500 0.5454 0.1853 1\n Er Er2 1 0.7500 0.9546 0.6853 1\n Er Er3 1 0.7500 0.4546 0.8147 1\n Zn Zn4 1 0.2500 0.6343 0.5632 1\n Zn Zn5 1 0.2500 0.1343 0.9368 1\n Zn Zn6 1 0.7500 0.3657 0.4368 1\n Zn Zn7 1 0.7500 0.8657 0.0632 1\n Pt Pt8 1 0.2500 0.2490 0.6226 1\n Pt Pt9 1 0.2500 0.7490 0.8774 1\n Pt Pt10 1 0.7500 0.7510 0.3774 1\n Pt Pt11 1 0.7500 0.2510 0.1226 1\n", "output": "data_image0\n_chemical_formula_structural Er4Zn4Pt4\n_chemical_formula_sum \"Er4 Zn4 Pt4\"\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.2500 0.0454 0.3147 1.0000\n Er Er2 1.0000 0.4927 0.5454 0.2687 1.0000\n Er Er3 1.0000 0.7325 0.9546 0.6793 1.0000\n Er Er4 1.0000 0.7500 0.4546 0.8147 1.0000\n Zn Zn1 1.0000 0.7839 0.6343 0.4030 1.0000\n Zn Zn2 1.0000 0.0831 0.1343 0.5357 1.0000\n Zn Zn3 1.0000 0.1985 0.3657 0.5910 1.0000\n Zn Zn4 1.0000 0.8994 0.8657 0.4583 1.0000\n Pt Pt1 1.0000 0.6724 0.2490 0.4241 1.0000\n Pt Pt2 1.0000 0.2500 0.7490 0.8774 1.0000\n Pt Pt3 1.0000 0.3100 0.7510 0.5699 1.0000\n Pt Pt4 1.0000 0.7879 0.2510 0.4794 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9058be16-0c91-455b-a8d3-b593e40e757a", "mp_id": "mp-1102865", "action_prompt": "Rotate all surrounding atoms within 3.0983 angstrom of the center atom at index 9 by 141.3114 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8BiO3\n_chemical_formula_sum 'Li8 Bi1 O3'\n_cell_volume 149.3973\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2753 0.2753 0.2753 1\n Li Li1 1 0.7247 0.7247 0.2753 1\n Li Li2 1 0.7247 0.2753 0.7247 1\n Li Li3 1 0.2753 0.7247 0.7247 1\n Li Li4 1 0.2753 0.2753 0.7247 1\n Li Li5 1 0.7247 0.7247 0.7247 1\n Li Li6 1 0.7247 0.2753 0.2753 1\n Li Li7 1 0.2753 0.7247 0.2753 1\n Bi Bi8 1 0.0000 0.0000 0.0000 1\n O O9 1 0.0000 0.5000 0.5000 1\n O O10 1 0.5000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Li8BiO3\n_chemical_formula_sum \"Li8 Bi1 O3\"\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2753 0.5349 0.8158 1.0000\n Li Li2 1.0000 0.7247 0.1842 0.5349 1.0000\n Li Li3 1.0000 0.7247 0.8158 0.4651 1.0000\n Li Li4 1.0000 0.2753 0.4651 0.1842 1.0000\n Li Li5 1.0000 0.2753 0.8158 0.4651 1.0000\n Li Li6 1.0000 0.7247 0.4651 0.1842 1.0000\n Li Li7 1.0000 0.7247 0.5349 0.8158 1.0000\n Li Li8 1.0000 0.2753 0.1842 0.5349 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O3 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0b93fe76-8c5d-4128-bca7-a1ea459c0178", "mp_id": "mp-1102948", "action_prompt": "Rotate all surrounding atoms within 3.9303 angstrom of the center atom at index 11 by 126.8391 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNi4B\n_chemical_formula_sum 'Gd2 Ni8 B2'\n_cell_volume 151.2362\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Gd Gd1 1 0.0000 0.0000 0.5000 1\n Ni Ni2 1 0.6667 0.3333 0.0000 1\n Ni Ni3 1 0.3333 0.6667 0.0000 1\n Ni Ni4 1 0.5000 0.5000 0.7073 1\n Ni Ni5 1 0.5000 0.0000 0.7073 1\n Ni Ni6 1 0.0000 0.5000 0.7073 1\n Ni Ni7 1 0.5000 0.5000 0.2927 1\n Ni Ni8 1 0.5000 0.0000 0.2927 1\n Ni Ni9 1 0.0000 0.5000 0.2927 1\n B B10 1 0.6667 0.3333 0.5000 1\n B B11 1 0.3333 0.6667 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Gd2Ni8B2\n_chemical_formula_sum \"Gd2 Ni8 B2\"\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.5332 0.0664 0.1682 1.0000\n Ni Ni1 1.0000 0.6667 0.3333 0.0000 1.0000\n Ni Ni2 1.0000 0.6550 0.3101 0.7998 1.0000\n Ni Ni3 1.0000 0.4999 0.4998 0.2927 1.0000\n Ni Ni4 1.0000 0.8998 0.7996 0.0439 1.0000\n Ni Ni5 1.0000 0.9999 0.4998 0.2927 1.0000\n Ni Ni6 1.0000 0.7667 0.0334 0.5413 1.0000\n Ni Ni7 1.0000 0.1666 0.3332 0.2925 1.0000\n Ni Ni8 1.0000 0.2667 0.0334 0.5413 1.0000\n B B1 1.0000 0.9333 0.8665 0.3341 1.0000\n B B2 1.0000 0.3333 0.6667 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cb0256ad-b829-47ed-9827-c8cfb21fd819", "mp_id": "mp-1102963", "action_prompt": "Rotate all surrounding atoms within 2.5199 angstrom of the center atom at index 7 by 303.2056 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 123.3772\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5042 0.7452 0.7508 1\n V V1 1 0.0042 0.7548 0.2492 1\n V V2 1 0.4958 0.2548 0.2492 1\n V V3 1 0.9958 0.2452 0.7508 1\n O O4 1 0.2983 0.4009 0.8998 1\n O O5 1 0.7983 0.0991 0.1002 1\n O O6 1 0.7017 0.5991 0.1002 1\n O O7 1 0.2017 0.9009 0.8998 1\n O O8 1 0.7986 0.6009 0.5992 1\n O O9 1 0.2986 0.8991 0.4008 1\n O O10 1 0.2014 0.3991 0.4008 1\n O O11 1 0.7014 0.1009 0.5992 1\n", "output": "data_image0\n_chemical_formula_structural V4O8\n_chemical_formula_sum \"V4 O8\"\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5069 0.6351 0.0445 1.0000\n V V2 1.0000 0.7026 0.6998 0.3958 1.0000\n V V3 1.0000 0.4958 0.2548 0.2492 1.0000\n V V4 1.0000 0.7761 0.9972 0.4121 1.0000\n O O1 1.0000 0.2983 0.4009 0.8998 1.0000\n O O2 1.0000 0.7983 0.0991 0.1002 1.0000\n O O3 1.0000 0.7017 0.5991 0.1002 1.0000\n O O4 1.0000 0.2017 0.9009 0.8998 1.0000\n O O5 1.0000 0.7986 0.6009 0.5992 1.0000\n O O6 1.0000 0.2986 0.8991 0.4008 1.0000\n O O7 1.0000 0.2014 0.3991 0.4008 1.0000\n O O8 1.0000 0.7014 0.1009 0.5992 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8885533b-457e-4dfd-9aed-3452f97f374b", "mp_id": "mp-1103212", "action_prompt": "Rotate all surrounding atoms within 2.9666 angstrom of the center atom at index 5 by 311.6177 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TaRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRh2\n_chemical_formula_sum 'Ta4 Rh8'\n_cell_volume 180.6999\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.7500 0.1639 0.6027 1\n Ta Ta1 1 0.7500 0.6639 0.8973 1\n Ta Ta2 1 0.2500 0.8361 0.3973 1\n Ta Ta3 1 0.2500 0.3361 0.1027 1\n Rh Rh4 1 0.7500 0.1473 0.9262 1\n Rh Rh5 1 0.7500 0.6473 0.5738 1\n Rh Rh6 1 0.2500 0.8527 0.0739 1\n Rh Rh7 1 0.2500 0.3527 0.4261 1\n Rh Rh8 1 0.7500 0.0875 0.2682 1\n Rh Rh9 1 0.7500 0.5875 0.2318 1\n Rh Rh10 1 0.2500 0.9125 0.7318 1\n Rh Rh11 1 0.2500 0.4125 0.7682 1\n", "output": "data_image0\n_chemical_formula_structural Ta4Rh8\n_chemical_formula_sum \"Ta4 Rh8\"\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2569 0.3263 0.6027 1.0000\n Ta Ta2 1.0000 0.7669 0.6584 0.8973 1.0000\n Ta Ta3 1.0000 0.6104 0.0466 0.3973 1.0000\n Ta Ta4 1.0000 0.2500 0.3361 0.1027 1.0000\n Rh Rh1 1.0000 0.7500 0.1473 0.9262 1.0000\n Rh Rh2 1.0000 0.7500 0.6473 0.5738 1.0000\n Rh Rh3 1.0000 0.2500 0.8527 0.0739 1.0000\n Rh Rh4 1.0000 0.1174 0.7256 0.4261 1.0000\n Rh Rh5 1.0000 0.7500 0.0875 0.2682 1.0000\n Rh Rh6 1.0000 0.6890 0.6076 0.2318 1.0000\n Rh Rh7 1.0000 0.6884 0.0974 0.7318 1.0000\n Rh Rh8 1.0000 0.1784 0.7653 0.7682 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7fab1138-9c1a-4d27-8703-3bbcc63ad893", "mp_id": "mp-1103303", "action_prompt": "Rotate all surrounding atoms within 3.6390 angstrom of the center atom at index 2 by 142.9241 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2In8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2In8Co\n_chemical_formula_sum 'Pr2 In8 Co1'\n_cell_volume 273.7589\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.6954 1\n Pr Pr1 1 0.0000 0.0000 0.3046 1\n In In2 1 0.5000 0.0000 0.8836 1\n In In3 1 0.0000 0.5000 0.8836 1\n In In4 1 0.5000 0.0000 0.1164 1\n In In5 1 0.0000 0.5000 0.1164 1\n In In6 1 0.5000 0.0000 0.5000 1\n In In7 1 0.0000 0.5000 0.5000 1\n In In8 1 0.5000 0.5000 0.6975 1\n In In9 1 0.5000 0.5000 0.3025 1\n Co Co10 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Pr2In8Co\n_chemical_formula_sum \"Pr2 In8 Co1\"\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.1978 0.0000 0.9193 1.0000\n Pr Pr2 1.0000 0.0000 0.0000 0.3046 1.0000\n In In1 1.0000 0.5000 0.0000 0.8836 1.0000\n In In2 1.0000 0.8989 0.5000 0.7691 1.0000\n In In3 1.0000 0.7183 0.0000 0.4956 1.0000\n In In4 1.0000 0.0000 0.5000 0.1164 1.0000\n In In5 1.0000 0.5000 0.0000 0.5000 1.0000\n In In6 1.0000 0.0000 0.5000 0.5000 1.0000\n In In7 1.0000 0.7955 0.5000 0.0320 1.0000\n In In8 1.0000 0.5000 0.5000 0.3025 1.0000\n Co Co1 1.0000 0.3021 0.0000 0.4741 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "59170416-396d-4903-a4aa-632679988a88", "mp_id": "mp-1103651", "action_prompt": "Rotate all surrounding atoms within 3.1806 angstrom of the center atom at index 1 by 126.6225 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NdSbSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSbSe\n_chemical_formula_sum 'Nd4 Sb4 Se4'\n_cell_volume 326.7317\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7500 0.2344 0.8521 1\n Nd Nd1 1 0.7500 0.2656 0.3521 1\n Nd Nd2 1 0.2500 0.7656 0.1479 1\n Nd Nd3 1 0.2500 0.7344 0.6479 1\n Sb Sb4 1 0.2500 0.2338 0.5007 1\n Sb Sb5 1 0.2500 0.2662 0.0007 1\n Sb Sb6 1 0.7500 0.7662 0.4993 1\n Sb Sb7 1 0.7500 0.7338 0.9993 1\n Se Se8 1 0.7500 0.2360 0.6866 1\n Se Se9 1 0.7500 0.2640 0.1866 1\n Se Se10 1 0.2500 0.7640 0.3134 1\n Se Se11 1 0.2500 0.7360 0.8134 1\n", "output": "data_image0\n_chemical_formula_structural Nd4Sb4Se4\n_chemical_formula_sum \"Nd4 Sb4 Se4\"\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7500 0.2344 0.8521 1.0000\n Nd Nd2 1.0000 0.7500 0.2656 0.3521 1.0000\n Nd Nd3 1.0000 0.2500 0.7656 0.1479 1.0000\n Nd Nd4 1.0000 0.2500 0.7344 0.6479 1.0000\n Sb Sb1 1.0000 0.2500 0.2338 0.5007 1.0000\n Sb Sb2 1.0000 0.2500 0.2662 0.0007 1.0000\n Sb Sb3 1.0000 0.7500 0.7662 0.4993 1.0000\n Sb Sb4 1.0000 0.7500 0.7338 0.9993 1.0000\n Se Se1 1.0000 0.7500 0.2360 0.6866 1.0000\n Se Se2 1.0000 0.7487 0.2665 0.1866 1.0000\n Se Se3 1.0000 0.4492 0.3687 0.3134 1.0000\n Se Se4 1.0000 0.2500 0.7360 0.8134 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3d1d833a-b3c8-4508-b196-7010985144c5", "mp_id": "mp-1104386", "action_prompt": "Rotate all surrounding atoms within 2.6754 angstrom of the center atom at index 5 by 76.8243 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6PClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6PClO5\n_chemical_formula_sum 'Li6 P1 Cl1 O5'\n_cell_volume 144.9078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9828 0.5172 0.9828 1\n Li Li1 1 0.5172 0.9828 0.9828 1\n Li Li2 1 0.5172 0.5172 0.9828 1\n Li Li3 1 0.5172 0.9828 0.5172 1\n Li Li4 1 0.9828 0.9828 0.5172 1\n Li Li5 1 0.9828 0.5172 0.5172 1\n P P6 1 0.5000 0.5000 0.5000 1\n Cl Cl7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.8240 0.3920 0.3920 1\n O O9 1 0.3920 0.8240 0.3920 1\n O O10 1 0.3920 0.3920 0.3920 1\n O O11 1 0.3920 0.3920 0.8240 1\n O O12 1 0.7500 0.7500 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Li6PClO5\n_chemical_formula_sum \"Li6 P1 Cl1 O5\"\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9828 0.5172 0.9828 1.0000\n Li Li2 1.0000 0.5172 0.9828 0.9828 1.0000\n Li Li3 1.0000 0.5172 0.5172 0.9828 1.0000\n Li Li4 1.0000 0.5172 0.9828 0.5172 1.0000\n Li Li5 1.0000 0.9828 0.9828 0.5172 1.0000\n Li Li6 1.0000 0.9828 0.5172 0.5172 1.0000\n P P1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2792 0.2016 0.3920 1.0000\n O O2 1.0000 0.3920 0.8240 0.3920 1.0000\n O O3 1.0000 0.4236 0.7159 0.3920 1.0000\n O O4 1.0000 0.3920 0.3920 0.8240 1.0000\n O O5 1.0000 0.6081 0.5104 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "020f89b2-1b73-44c6-8304-159cdd2436aa", "mp_id": "mp-1104404", "action_prompt": "Rotate all surrounding atoms within 2.6882 angstrom of the center atom at index 8 by 293.9340 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ni(N4O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(N4O3)2\n_chemical_formula_sum 'Ni1 N8 O6'\n_cell_volume 120.8279\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n N N1 1 0.2388 0.7612 0.2388 1\n N N2 1 0.7612 0.2388 0.7612 1\n N N3 1 0.2388 0.2388 0.7612 1\n N N4 1 0.7612 0.7612 0.2388 1\n N N5 1 0.7612 0.2388 0.2388 1\n N N6 1 0.2388 0.7612 0.7612 1\n N N7 1 0.7500 0.7500 0.7500 1\n N N8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.5000 0.0000 0.0000 1\n O O10 1 0.0000 0.5000 0.5000 1\n O O11 1 0.0000 0.5000 0.0000 1\n O O12 1 0.5000 0.0000 0.5000 1\n O O13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural NiN8O6\n_chemical_formula_sum \"Ni1 N8 O6\"\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2388 0.7612 0.2388 1.0000\n N N2 1.0000 0.7612 0.2388 0.7612 1.0000\n N N3 1.0000 0.2388 0.2388 0.7612 1.0000\n N N4 1.0000 0.7612 0.7612 0.2388 1.0000\n N N5 1.0000 0.7612 0.2388 0.2388 1.0000\n N N6 1.0000 0.2388 0.7612 0.7612 1.0000\n N N7 1.0000 0.7500 0.7500 0.7500 1.0000\n N N8 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.1371 0.1981 0.0000 1.0000\n O O2 1.0000 0.3629 0.3019 0.5000 1.0000\n O O3 1.0000 0.1981 0.6648 0.0000 1.0000\n O O4 1.0000 0.3019 0.8352 0.5000 1.0000\n O O5 1.0000 0.8352 0.3629 0.5000 1.0000\n O O6 1.0000 0.6648 0.1371 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "537792fd-fff7-4798-8731-9ff1d7390477", "mp_id": "mp-1104448", "action_prompt": "Rotate all surrounding atoms within 3.0517 angstrom of the center atom at index 23 by 102.8721 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BO2)2\n_chemical_formula_sum 'Fe4 B8 O16'\n_cell_volume 224.2386\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7499 0.0000 0.3488 1\n Fe Fe1 1 0.7499 0.5000 0.1512 1\n Fe Fe2 1 0.2499 0.5000 0.8488 1\n Fe Fe3 1 0.2499 0.0000 0.6512 1\n B B4 1 0.3116 0.1864 0.1077 1\n B B5 1 0.8117 0.6864 0.6077 1\n B B6 1 0.1884 0.8136 0.1078 1\n B B7 1 0.6883 0.3136 0.6077 1\n B B8 1 0.6884 0.8136 0.8923 1\n B B9 1 0.1884 0.3136 0.3923 1\n B B10 1 0.8117 0.1864 0.8923 1\n B B11 1 0.3117 0.6864 0.3923 1\n O O12 1 0.8344 0.3531 0.8477 1\n O O13 1 0.3344 0.8532 0.3477 1\n O O14 1 0.6656 0.6468 0.8478 1\n O O15 1 0.1656 0.1468 0.3477 1\n O O16 1 0.1656 0.6468 0.1523 1\n O O17 1 0.6656 0.1468 0.6522 1\n O O18 1 0.3344 0.3532 0.1523 1\n O O19 1 0.8344 0.8532 0.6523 1\n O O20 1 0.6055 0.1393 0.0867 1\n O O21 1 0.1055 0.6393 0.5867 1\n O O22 1 0.8945 0.8608 0.0867 1\n O O23 1 0.3945 0.3607 0.5867 1\n O O24 1 0.3945 0.8608 0.9133 1\n O O25 1 0.8945 0.3608 0.4133 1\n O O26 1 0.1055 0.1393 0.9133 1\n O O27 1 0.6055 0.6392 0.4133 1\n", "output": "data_image0\n_chemical_formula_structural Fe4B8O16\n_chemical_formula_sum \"Fe4 B8 O16\"\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.7499 0.0000 0.3488 1.0000\n Fe Fe2 1.0000 0.7499 0.5000 0.1512 1.0000\n Fe Fe3 1.0000 0.1189 0.2378 0.8488 1.0000\n Fe Fe4 1.0000 0.2499 0.0000 0.6512 1.0000\n B B1 1.0000 0.3116 0.1864 0.1077 1.0000\n B B2 1.0000 0.8117 0.6864 0.6077 1.0000\n B B3 1.0000 0.1884 0.8136 0.1078 1.0000\n B B4 1.0000 0.4732 0.5195 0.6077 1.0000\n B B5 1.0000 0.6884 0.8136 0.8923 1.0000\n B B6 1.0000 0.5031 0.2803 0.3923 1.0000\n B B7 1.0000 0.8117 0.1864 0.8923 1.0000\n B B8 1.0000 0.3117 0.6864 0.3923 1.0000\n O O1 1.0000 0.3838 0.5742 0.8477 1.0000\n O O2 1.0000 0.3344 0.8532 0.3477 1.0000\n O O3 1.0000 0.6656 0.6468 0.8478 1.0000\n O O4 1.0000 0.8449 0.3337 0.3477 1.0000\n O O5 1.0000 0.1656 0.6468 0.1523 1.0000\n O O6 1.0000 0.8150 0.5730 0.6522 1.0000\n O O7 1.0000 0.4136 0.3349 0.1523 1.0000\n O O8 1.0000 0.8344 0.8532 0.6523 1.0000\n O O9 1.0000 0.6055 0.1393 0.0867 1.0000\n O O10 1.0000 0.8432 0.1150 0.5867 1.0000\n O O11 1.0000 0.8945 0.8608 0.0867 1.0000\n O O12 1.0000 0.3945 0.3607 0.5867 1.0000\n O O13 1.0000 0.3945 0.8608 0.9133 1.0000\n O O14 1.0000 0.3647 0.6000 0.4133 1.0000\n O O15 1.0000 0.8640 0.3079 0.9133 1.0000\n O O16 1.0000 0.8133 0.3543 0.4133 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "efa4b6fb-39c9-4bcc-851c-1a4607783e9d", "mp_id": "mp-1105372", "action_prompt": "Rotate all surrounding atoms within 3.5452 angstrom of the center atom at index 5 by 204.7693 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe5SiB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5SiB2\n_chemical_formula_sum 'Fe10 Si2 B4'\n_cell_volume 156.0162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0327 0.5327 0.7276 1\n Fe Fe1 1 0.6949 0.1949 0.7276 1\n Fe Fe2 1 0.1949 0.0327 0.7276 1\n Fe Fe3 1 0.5327 0.6949 0.7276 1\n Fe Fe4 1 0.9673 0.4673 0.2724 1\n Fe Fe5 1 0.3051 0.8051 0.2724 1\n Fe Fe6 1 0.8051 0.9673 0.2724 1\n Fe Fe7 1 0.4673 0.3051 0.2724 1\n Fe Fe8 1 0.5000 0.5000 0.0000 1\n Fe Fe9 1 0.0000 0.0000 0.0000 1\n Si Si10 1 0.2500 0.2500 0.5000 1\n Si Si11 1 0.7500 0.7500 0.5000 1\n B B12 1 0.3804 0.8804 0.0000 1\n B B13 1 0.6196 0.1196 0.0000 1\n B B14 1 0.1196 0.3804 0.0000 1\n B B15 1 0.8804 0.6196 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Fe10Si2B4\n_chemical_formula_sum \"Fe10 Si2 B4\"\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.2622 0.9861 0.6345 1.0000\n Fe Fe2 1.0000 0.8096 0.7971 0.9319 1.0000\n Fe Fe3 1.0000 0.1513 0.5226 0.7074 1.0000\n Fe Fe4 1.0000 0.9205 0.2607 0.8591 1.0000\n Fe Fe5 1.0000 0.8524 0.6160 0.5698 1.0000\n Fe Fe6 1.0000 0.3051 0.8051 0.2724 1.0000\n Fe Fe7 1.0000 0.9633 0.0796 0.4969 1.0000\n Fe Fe8 1.0000 0.1942 0.3415 0.3453 1.0000\n Fe Fe9 1.0000 0.3089 0.8342 0.6684 1.0000\n Fe Fe10 1.0000 0.6506 0.2219 0.4439 1.0000\n Si Si1 1.0000 0.2282 0.9949 0.9899 1.0000\n Si Si2 1.0000 0.8864 0.6072 0.2144 1.0000\n B B1 1.0000 0.3906 0.1878 0.6147 1.0000\n B B2 1.0000 0.6196 0.1196 0.0000 1.0000\n B B3 1.0000 0.5689 0.6292 0.4976 1.0000\n B B4 1.0000 0.0489 0.0392 0.8393 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e8c5b986-3b64-4b8f-9f4c-c41cf40c4d4c", "mp_id": "mp-1105581", "action_prompt": "Rotate all surrounding atoms within 2.8741 angstrom of the center atom at index 0 by 126.2353 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrI2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2O\n_chemical_formula_sum 'Sr4 I8 O4'\n_cell_volume 569.1131\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.3856 0.7029 1\n Sr Sr1 1 0.2500 0.1144 0.2029 1\n Sr Sr2 1 0.7500 0.6144 0.2971 1\n Sr Sr3 1 0.7500 0.8856 0.7971 1\n I I4 1 0.7500 0.6195 0.6087 1\n I I5 1 0.7500 0.8805 0.1087 1\n I I6 1 0.2500 0.3805 0.3913 1\n I I7 1 0.2500 0.1195 0.8913 1\n I I8 1 0.7500 0.1450 0.6022 1\n I I9 1 0.7500 0.3550 0.1022 1\n I I10 1 0.2500 0.8550 0.3978 1\n I I11 1 0.2500 0.6450 0.8978 1\n O O12 1 0.7500 0.3754 0.7339 1\n O O13 1 0.7500 0.1246 0.2339 1\n O O14 1 0.2500 0.6246 0.2661 1\n O O15 1 0.2500 0.8754 0.7661 1\n", "output": "data_image0\n_chemical_formula_structural Sr4I8O4\n_chemical_formula_sum \"Sr4 I8 O4\"\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.3856 0.7029 1.0000\n Sr Sr2 1.0000 0.2500 0.1144 0.2029 1.0000\n Sr Sr3 1.0000 0.7500 0.6144 0.2971 1.0000\n Sr Sr4 1.0000 0.7500 0.8856 0.7971 1.0000\n I I1 1.0000 0.7500 0.6195 0.6087 1.0000\n I I2 1.0000 0.7500 0.8805 0.1087 1.0000\n I I3 1.0000 0.2500 0.3805 0.3913 1.0000\n I I4 1.0000 0.2500 0.1195 0.8913 1.0000\n I I5 1.0000 0.7500 0.1450 0.6022 1.0000\n I I6 1.0000 0.7500 0.3550 0.1022 1.0000\n I I7 1.0000 0.2500 0.8550 0.3978 1.0000\n I I8 1.0000 0.2500 0.6450 0.8978 1.0000\n O O1 1.0000 0.7500 0.4278 0.6903 1.0000\n O O2 1.0000 0.7500 0.1246 0.2339 1.0000\n O O3 1.0000 0.2500 0.6246 0.2661 1.0000\n O O4 1.0000 0.2500 0.8754 0.7661 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "089cadaa-be9d-45e1-8cca-83ccf9cd8897", "mp_id": "mp-1105587", "action_prompt": "Rotate all surrounding atoms within 3.7204 angstrom of the center atom at index 11 by 122.3910 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ce3Bi4Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce3Bi4Au3\n_chemical_formula_sum 'Ce6 Bi8 Au6'\n_cell_volume 552.7180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.8750 0.2500 0.1250 1\n Ce Ce1 1 0.6250 0.7500 0.3750 1\n Ce Ce2 1 0.2500 0.1250 0.8750 1\n Ce Ce3 1 0.7500 0.3750 0.6250 1\n Ce Ce4 1 0.1250 0.8750 0.2500 1\n Ce Ce5 1 0.3750 0.6250 0.7500 1\n Bi Bi6 1 0.6805 0.5000 0.0000 1\n Bi Bi7 1 0.5000 0.0000 0.6805 1\n Bi Bi8 1 0.0000 0.6805 0.5000 1\n Bi Bi9 1 0.8195 0.8195 0.8195 1\n Bi Bi10 1 0.5000 0.0000 0.1805 1\n Bi Bi11 1 0.1805 0.5000 0.0000 1\n Bi Bi12 1 0.0000 0.1805 0.5000 1\n Bi Bi13 1 0.3195 0.3195 0.3195 1\n Au Au14 1 0.3750 0.2500 0.6250 1\n Au Au15 1 0.1250 0.7500 0.8750 1\n Au Au16 1 0.2500 0.6250 0.3750 1\n Au Au17 1 0.7500 0.8750 0.1250 1\n Au Au18 1 0.6250 0.3750 0.2500 1\n Au Au19 1 0.8750 0.1250 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ce6Bi8Au6\n_chemical_formula_sum \"Ce6 Bi8 Au6\"\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.4359 0.0706 0.1250 1.0000\n Ce Ce2 1.0000 0.2096 0.4425 0.3750 1.0000\n Ce Ce3 1.0000 0.1973 0.4598 0.8750 1.0000\n Ce Ce4 1.0000 0.8868 0.6861 0.6250 1.0000\n Ce Ce5 1.0000 0.6800 0.7274 0.2500 1.0000\n Ce Ce6 1.0000 0.4822 0.0960 0.7500 1.0000\n Bi Bi1 1.0000 0.6805 0.5000 0.0000 1.0000\n Bi Bi2 1.0000 0.5000 0.0000 0.6805 1.0000\n Bi Bi3 1.0000 0.0000 0.6805 0.5000 1.0000\n Bi Bi4 1.0000 0.8195 0.8195 0.8195 1.0000\n Bi Bi5 1.0000 0.5000 0.0000 0.1805 1.0000\n Bi Bi6 1.0000 0.1805 0.5000 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.1805 0.5000 1.0000\n Bi Bi8 1.0000 0.3195 0.3195 0.3195 1.0000\n Au Au1 1.0000 0.3750 0.2500 0.6250 1.0000\n Au Au2 1.0000 0.8614 0.4235 0.8750 1.0000\n Au Au3 1.0000 0.4105 0.8080 0.3750 1.0000\n Au Au4 1.0000 0.7500 0.8750 0.1250 1.0000\n Au Au5 1.0000 0.6250 0.3750 0.2500 1.0000\n Au Au6 1.0000 0.6173 0.7667 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b37c6003-8803-4e52-80c8-28fc0a50822f", "mp_id": "mp-1105631", "action_prompt": "Rotate all surrounding atoms within 2.2130 angstrom of the center atom at index 8 by 150.2987 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_As2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O3\n_chemical_formula_sum 'As8 O12'\n_cell_volume 544.8648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.8908 0.7273 0.8283 1\n As As1 1 0.1092 0.2273 0.6717 1\n As As2 1 0.1092 0.2727 0.1717 1\n As As3 1 0.8908 0.7727 0.3283 1\n As As4 1 0.6982 0.7356 0.1125 1\n As As5 1 0.3018 0.2356 0.3875 1\n As As6 1 0.3018 0.2644 0.8875 1\n As As7 1 0.6982 0.7644 0.6125 1\n O O8 1 0.6813 0.9849 0.7500 1\n O O9 1 0.3187 0.4849 0.7500 1\n O O10 1 0.3187 0.0151 0.2500 1\n O O11 1 0.6813 0.5151 0.2500 1\n O O12 1 0.8397 0.6158 0.0106 1\n O O13 1 0.1603 0.1158 0.4894 1\n O O14 1 0.1603 0.3842 0.9894 1\n O O15 1 0.8397 0.8842 0.5106 1\n O O16 1 0.8045 0.5152 0.3596 1\n O O17 1 0.1955 0.0152 0.1404 1\n O O18 1 0.1955 0.4848 0.6404 1\n O O19 1 0.8045 0.9848 0.8596 1\n", "output": "data_image0\n_chemical_formula_structural As8O12\n_chemical_formula_sum \"As8 O12\"\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.8908 0.7273 0.8283 1.0000\n As As2 1.0000 0.1092 0.2273 0.6717 1.0000\n As As3 1.0000 0.1092 0.2727 0.1717 1.0000\n As As4 1.0000 0.8908 0.7727 0.3283 1.0000\n As As5 1.0000 0.6982 0.7356 0.1125 1.0000\n As As6 1.0000 0.3018 0.2356 0.3875 1.0000\n As As7 1.0000 0.3018 0.2644 0.8875 1.0000\n As As8 1.0000 0.7216 0.1960 0.6125 1.0000\n O O1 1.0000 0.6813 0.9849 0.7500 1.0000\n O O2 1.0000 0.3187 0.4849 0.7500 1.0000\n O O3 1.0000 0.3187 0.0151 0.2500 1.0000\n O O4 1.0000 0.6813 0.5151 0.2500 1.0000\n O O5 1.0000 0.8397 0.6158 0.0106 1.0000\n O O6 1.0000 0.1603 0.1158 0.4894 1.0000\n O O7 1.0000 0.1603 0.3842 0.9894 1.0000\n O O8 1.0000 0.8397 0.8842 0.5106 1.0000\n O O9 1.0000 0.8045 0.5152 0.3596 1.0000\n O O10 1.0000 0.1955 0.0152 0.1404 1.0000\n O O11 1.0000 0.1955 0.4848 0.6404 1.0000\n O O12 1.0000 0.5876 0.0726 0.8596 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1b258a47-1414-48de-b663-14d3752ec1d5", "mp_id": "mp-1105736", "action_prompt": "Rotate all surrounding atoms within 3.8486 angstrom of the center atom at index 13 by 97.6393 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BeSO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSO8\n_chemical_formula_sum 'Be2 S2 O16'\n_cell_volume 279.0215\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0000 0.5000 0.5000 1\n Be Be1 1 0.5000 0.0000 0.5000 1\n S S2 1 0.0000 0.0000 0.0000 1\n S S3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.1279 0.1066 0.2345 1\n O O5 1 0.8721 0.8933 0.7655 1\n O O6 1 0.3721 0.6067 0.9788 1\n O O7 1 0.6279 0.3933 0.0212 1\n O O8 1 0.1066 0.8721 0.9788 1\n O O9 1 0.8933 0.1279 0.0212 1\n O O10 1 0.6067 0.6279 0.2345 1\n O O11 1 0.3933 0.3721 0.7655 1\n O O12 1 0.8919 0.2175 0.5000 1\n O O13 1 0.7175 0.3919 0.5000 1\n O O14 1 0.2175 0.7175 0.3257 1\n O O15 1 0.3919 0.8919 0.6743 1\n O O16 1 0.1081 0.7825 0.5000 1\n O O17 1 0.2825 0.6081 0.5000 1\n O O18 1 0.7825 0.2825 0.6743 1\n O O19 1 0.6081 0.1081 0.3257 1\n", "output": "data_image0\n_chemical_formula_structural Be2S2O16\n_chemical_formula_sum \"Be2 S2 O16\"\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.3194 0.9343 0.3686 1.0000\n Be Be2 1.0000 0.4774 0.9926 0.4851 1.0000\n S S1 1.0000 0.0000 0.0000 0.0000 1.0000\n S S2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6636 0.4611 0.9434 1.0000\n O O2 1.0000 0.2864 0.8516 0.6820 1.0000\n O O3 1.0000 0.3721 0.6067 0.9788 1.0000\n O O4 1.0000 0.4629 0.6603 0.5550 1.0000\n O O5 1.0000 0.9342 0.1525 0.5396 1.0000\n O O6 1.0000 0.8934 0.1279 0.0212 1.0000\n O O7 1.0000 0.8526 0.8869 0.7526 1.0000\n O O8 1.0000 0.0975 0.4258 0.8728 1.0000\n O O9 1.0000 0.4240 0.0635 0.1920 1.0000\n O O10 1.0000 0.7175 0.3919 0.5000 1.0000\n O O11 1.0000 0.2704 0.1810 0.2527 1.0000\n O O12 1.0000 0.5552 0.1579 0.2063 1.0000\n O O13 1.0000 0.5261 0.2492 0.4335 1.0000\n O O14 1.0000 0.2325 0.9208 0.1254 1.0000\n O O15 1.0000 0.6797 0.1317 0.3728 1.0000\n O O16 1.0000 0.3948 0.1548 0.4191 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "49a95853-f509-44d3-a1a7-327ac63c60b9", "mp_id": "mp-1105952", "action_prompt": "Rotate all surrounding atoms within 3.7259 angstrom of the center atom at index 27 by 310.5240 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaFeSO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeSO4F\n_chemical_formula_sum 'Na4 Fe4 S4 O16 F4'\n_cell_volume 401.2582\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.8382 0.7500 1\n Na Na1 1 1.0000 0.3382 0.7500 1\n Na Na2 1 0.5000 0.1618 0.2500 1\n Na Na3 1 0.0000 0.6618 0.2500 1\n Fe Fe4 1 0.4999 0.5001 0.9998 1\n Fe Fe5 1 1.0000 0.9999 0.4999 1\n Fe Fe6 1 0.0000 1.0000 0.9998 1\n Fe Fe7 1 0.5001 0.5001 0.5002 1\n S S8 1 0.5000 0.1809 0.7500 1\n S S9 1 1.0000 0.6809 0.7500 1\n S S10 1 0.5000 0.8191 0.2500 1\n S S11 1 1.0000 0.3191 0.2500 1\n O O12 1 0.3935 0.2786 0.8514 1\n O O13 1 0.8935 0.7786 0.8514 1\n O O14 1 0.6065 0.2786 0.6486 1\n O O15 1 0.1065 0.7786 0.6486 1\n O O16 1 0.6065 0.7214 0.1486 1\n O O17 1 0.1065 0.2214 0.1486 1\n O O18 1 0.3935 0.7214 0.3514 1\n O O19 1 0.8935 0.2214 0.3514 1\n O O20 1 0.6622 0.0802 0.8992 1\n O O21 1 0.1622 0.5802 0.8991 1\n O O22 1 0.3378 0.0802 0.6009 1\n O O23 1 0.8378 0.5802 0.6009 1\n O O24 1 0.3378 0.9198 0.1009 1\n O O25 1 0.8378 0.4198 0.1009 1\n O O26 1 0.6622 0.9198 0.3992 1\n O O27 1 0.1622 0.4198 0.3992 1\n F F28 1 0.5000 0.5864 0.7500 1\n F F29 1 1.0000 0.0864 0.7500 1\n F F30 1 0.5000 0.4136 0.2500 1\n F F31 1 0.0000 0.9136 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Na4Fe4S4O16F4\n_chemical_formula_sum \"Na4 Fe4 S4 O16 F4\"\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.8382 0.7500 1.0000\n Na Na2 1.0000 0.6691 0.3382 0.1512 1.0000\n Na Na3 1.0000 0.6281 0.1618 0.6100 1.0000\n Na Na4 1.0000 0.1372 0.6618 0.2278 1.0000\n Fe Fe1 1.0000 0.4999 0.5001 0.9998 1.0000\n Fe Fe2 1.0000 1.0000 0.9999 0.4999 1.0000\n Fe Fe3 1.0000 0.0000 1.0000 0.9998 1.0000\n Fe Fe4 1.0000 0.4030 0.5001 0.6896 1.0000\n S S1 1.0000 0.1781 0.1809 0.7689 1.0000\n S S2 1.0000 1.0000 0.6809 0.7500 1.0000\n S S3 1.0000 0.5000 0.8191 0.2500 1.0000\n S S4 1.0000 0.1191 0.3191 0.9923 1.0000\n O O1 1.0000 0.9823 0.2786 0.7197 1.0000\n O O2 1.0000 0.8935 0.7786 0.8514 1.0000\n O O3 1.0000 0.3740 0.2786 0.8181 1.0000\n O O4 1.0000 0.1065 0.7786 0.6486 1.0000\n O O5 1.0000 0.6065 0.7214 0.1486 1.0000\n O O6 1.0000 0.3330 0.2214 0.2770 1.0000\n O O7 1.0000 0.4323 0.7214 0.5608 1.0000\n O O8 1.0000 0.9232 0.2214 0.9431 1.0000\n O O9 1.0000 0.6622 0.0802 0.8992 1.0000\n O O10 1.0000 0.1622 0.5802 0.8991 1.0000\n O O11 1.0000 0.1531 0.0802 0.5975 1.0000\n O O12 1.0000 0.6440 0.5802 0.9798 1.0000\n O O13 1.0000 0.3378 0.9198 0.1009 1.0000\n O O14 1.0000 0.0940 0.4198 0.8209 1.0000\n O O15 1.0000 0.6622 0.9198 0.3992 1.0000\n O O16 1.0000 0.1622 0.4198 0.3992 1.0000\n F F1 1.0000 0.1781 0.5864 0.7689 1.0000\n F F2 1.0000 1.0000 0.0864 0.7500 1.0000\n F F3 1.0000 0.6281 0.4136 0.6101 1.0000\n F F4 1.0000 0.0000 0.9136 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "da1b2913-7343-49de-9c2a-c8419a31d64f", "mp_id": "mp-1105985", "action_prompt": "Rotate all surrounding atoms within 3.4647 angstrom of the center atom at index 14 by 126.4424 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi14Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi14Mo5\n_chemical_formula_sum 'Bi14 Mo5'\n_cell_volume 523.7085\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.5186 0.5186 0.7638 1\n Bi Bi1 1 0.4814 0.4814 0.2362 1\n Bi Bi2 1 0.2581 0.2581 0.8377 1\n Bi Bi3 1 0.7419 0.7419 0.1623 1\n Bi Bi4 1 0.6738 0.6738 0.8434 1\n Bi Bi5 1 0.3262 0.3262 0.1566 1\n Bi Bi6 1 0.0978 0.0978 0.8124 1\n Bi Bi7 1 0.9022 0.9022 0.1876 1\n Bi Bi8 1 0.9418 0.9418 0.7203 1\n Bi Bi9 1 0.0582 0.0582 0.2797 1\n Bi Bi10 1 0.3735 0.3735 0.6541 1\n Bi Bi11 1 0.6265 0.6265 0.3459 1\n Bi Bi12 1 0.8047 0.8047 0.5666 1\n Bi Bi13 1 0.1953 0.1953 0.4334 1\n Mo Mo14 1 0.0000 0.0000 0.0000 1\n Mo Mo15 1 0.4198 0.4198 0.9615 1\n Mo Mo16 1 0.5802 0.5802 0.0385 1\n Mo Mo17 1 0.8375 0.8375 0.9064 1\n Mo Mo18 1 0.1625 0.1625 0.0936 1\n", "output": "data_image0\n_chemical_formula_structural Bi14Mo5\n_chemical_formula_sum \"Bi14 Mo5\"\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.4671 0.4897 0.3459 1.0000\n Bi Bi2 1.0000 0.8001 0.4209 0.4545 1.0000\n Bi Bi3 1.0000 0.2581 0.2581 0.8377 1.0000\n Bi Bi4 1.0000 0.7419 0.7419 0.1623 1.0000\n Bi Bi5 1.0000 0.6738 0.6738 0.8434 1.0000\n Bi Bi6 1.0000 0.3262 0.3262 0.1566 1.0000\n Bi Bi7 1.0000 0.3955 0.1399 0.9641 1.0000\n Bi Bi8 1.0000 0.8717 0.7707 0.8364 1.0000\n Bi Bi9 1.0000 0.5308 0.8418 0.7334 1.0000\n Bi Bi10 1.0000 0.7363 0.0688 0.0671 1.0000\n Bi Bi11 1.0000 0.3735 0.3735 0.6541 1.0000\n Bi Bi12 1.0000 0.6265 0.6265 0.3459 1.0000\n Bi Bi13 1.0000 0.8047 0.8048 0.5666 1.0000\n Bi Bi14 1.0000 0.1953 0.1953 0.4334 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mo Mo2 1.0000 0.4198 0.4198 0.9615 1.0000\n Mo Mo3 1.0000 0.5802 0.5802 0.0385 1.0000\n Mo Mo4 1.0000 0.8375 0.8375 0.9064 1.0000\n Mo Mo5 1.0000 0.1625 0.1625 0.0936 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2bb311d7-ed9e-4cdb-8e11-ee77c4d3d088", "mp_id": "mp-1106159", "action_prompt": "Rotate all surrounding atoms within 3.6739 angstrom of the center atom at index 11 by 125.7640 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2Si5Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Si5Pt3\n_chemical_formula_sum 'Pr4 Si10 Pt6'\n_cell_volume 361.3567\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8612 0.6277 0.2335 1\n Pr Pr1 1 0.1388 0.3723 0.7665 1\n Pr Pr2 1 0.3943 0.1277 0.2665 1\n Pr Pr3 1 0.6057 0.8723 0.7335 1\n Si Si4 1 0.5000 0.7500 0.2500 1\n Si Si5 1 0.5000 0.2500 0.7500 1\n Si Si6 1 0.2291 0.9791 0.7500 1\n Si Si7 1 0.7709 0.5209 0.7500 1\n Si Si8 1 0.7709 0.0209 0.2500 1\n Si Si9 1 0.2291 0.4791 0.2500 1\n Si Si10 1 0.0348 0.8855 0.1492 1\n Si Si11 1 0.9652 0.1145 0.8508 1\n Si Si12 1 0.7363 0.3855 0.3508 1\n Si Si13 1 0.2637 0.6145 0.6492 1\n Pt Pt14 1 0.0000 0.7500 0.7500 1\n Pt Pt15 1 0.0000 0.2500 0.2500 1\n Pt Pt16 1 0.2540 0.8636 0.3904 1\n Pt Pt17 1 0.7460 0.1364 0.6096 1\n Pt Pt18 1 0.4731 0.3636 0.1096 1\n Pt Pt19 1 0.5269 0.6364 0.8904 1\n", "output": "data_image0\n_chemical_formula_structural Pr4Si10Pt6\n_chemical_formula_sum \"Pr4 Si10 Pt6\"\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3717 0.3941 0.2857 1.0000\n Pr Pr2 1.0000 0.2131 0.7150 0.8641 1.0000\n Pr Pr3 1.0000 0.3943 0.1277 0.2665 1.0000\n Pr Pr4 1.0000 0.1274 0.6959 0.4913 1.0000\n Si Si1 1.0000 0.5000 0.7500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.2500 0.7500 1.0000\n Si Si3 1.0000 0.2067 0.4260 0.9907 1.0000\n Si Si4 1.0000 0.7709 0.5209 0.7500 1.0000\n Si Si5 1.0000 0.7709 0.0209 0.2500 1.0000\n Si Si6 1.0000 0.5091 0.6310 0.4586 1.0000\n Si Si7 1.0000 0.0348 0.8855 0.1492 1.0000\n Si Si8 1.0000 0.9652 0.1145 0.8508 1.0000\n Si Si9 1.0000 0.7363 0.3855 0.3508 1.0000\n Si Si10 1.0000 0.2637 0.6145 0.6492 1.0000\n Pt Pt1 1.0000 0.0236 0.9204 0.9839 1.0000\n Pt Pt2 1.0000 0.5612 0.1887 0.1659 1.0000\n Pt Pt3 1.0000 0.2540 0.8636 0.3904 1.0000\n Pt Pt4 1.0000 0.1647 0.2697 0.7925 1.0000\n Pt Pt5 1.0000 0.4731 0.3636 0.1096 1.0000\n Pt Pt6 1.0000 0.5269 0.6364 0.8904 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c501475f-c710-4e3b-b3a9-99b1a34a5d02", "mp_id": "mp-1110626", "action_prompt": "Rotate all surrounding atoms within 1.9500 angstrom of the center atom at index 9 by 254.4337 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbNa2CoF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNa2CoF6\n_chemical_formula_sum 'Rb1 Na2 Co1 F6'\n_cell_volume 172.4407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.5000 1\n Na Na1 1 0.2500 0.2500 0.2500 1\n Na Na2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n F F4 1 0.2105 0.7895 0.2105 1\n F F5 1 0.7895 0.7895 0.2105 1\n F F6 1 0.7895 0.2105 0.7895 1\n F F7 1 0.7895 0.2105 0.2105 1\n F F8 1 0.2105 0.7895 0.7895 1\n F F9 1 0.2105 0.2105 0.7895 1\n", "output": "data_image0\n_chemical_formula_structural RbNa2CoF6\n_chemical_formula_sum \"Rb1 Na2 Co1 F6\"\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Na Na1 1.0000 0.2500 0.2500 0.2500 1.0000\n Na Na2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.1686 0.1453 0.5175 1.0000\n F F1 1.0000 0.2105 0.7895 0.2105 1.0000\n F F2 1.0000 0.7895 0.7895 0.2105 1.0000\n F F3 1.0000 0.7895 0.2105 0.7895 1.0000\n F F4 1.0000 0.7895 0.2105 0.2105 1.0000\n F F5 1.0000 0.2105 0.7895 0.7895 1.0000\n F F6 1.0000 0.2105 0.2105 0.7895 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fb740161-7859-44cd-90c7-30f2869ba1e6", "mp_id": "mp-1110754", "action_prompt": "Rotate all surrounding atoms within 3.5747 angstrom of the center atom at index 6 by 241.2937 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2RbSbBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbSbBr6\n_chemical_formula_sum 'K2 Rb1 Sb1 Br6'\n_cell_volume 442.6002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7678 0.2322 0.2322 1\n Br Br5 1 0.2322 0.2322 0.7678 1\n Br Br6 1 0.2322 0.7678 0.7678 1\n Br Br7 1 0.2322 0.7678 0.2322 1\n Br Br8 1 0.7678 0.2322 0.7678 1\n Br Br9 1 0.7678 0.7678 0.2322 1\n", "output": "data_image0\n_chemical_formula_structural K2RbSbBr6\n_chemical_formula_sum \"K2 Rb1 Sb1 Br6\"\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5069 0.0286 0.5000 1.0000\n Sb Sb1 1.0000 0.0066 0.5027 0.0000 1.0000\n Br Br1 1.0000 0.7678 0.2322 0.2322 1.0000\n Br Br2 1.0000 0.2322 0.2322 0.7678 1.0000\n Br Br3 1.0000 0.2322 0.7678 0.7678 1.0000\n Br Br4 1.0000 0.2322 0.7678 0.2322 1.0000\n Br Br5 1.0000 0.7678 0.2322 0.7678 1.0000\n Br Br6 1.0000 0.7678 0.7678 0.2322 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "81509a62-ab46-4b45-b0e9-de818f446063", "mp_id": "mp-1111211", "action_prompt": "Rotate all surrounding atoms within 3.4508 angstrom of the center atom at index 9 by 184.4547 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2RbInBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbInBr6\n_chemical_formula_sum 'K2 Rb1 In1 Br6'\n_cell_volume 417.0407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n In In3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7723 0.2277 0.2277 1\n Br Br5 1 0.2277 0.2277 0.7723 1\n Br Br6 1 0.2277 0.7723 0.7723 1\n Br Br7 1 0.2277 0.7723 0.2277 1\n Br Br8 1 0.7723 0.2277 0.7723 1\n Br Br9 1 0.7723 0.7723 0.2277 1\n", "output": "data_image0\n_chemical_formula_structural K2RbInBr6\n_chemical_formula_sum \"K2 Rb1 In1 Br6\"\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.2337 0.6726 0.9821 1.0000\n In In1 1.0000 0.3344 0.8081 0.5757 1.0000\n Br Br1 1.0000 0.7723 0.2277 0.2277 1.0000\n Br Br2 1.0000 0.2277 0.2277 0.7723 1.0000\n Br Br3 1.0000 0.2277 0.7723 0.7723 1.0000\n Br Br4 1.0000 0.2277 0.7723 0.2277 1.0000\n Br Br5 1.0000 0.7723 0.2277 0.7723 1.0000\n Br Br6 1.0000 0.7723 0.7723 0.2277 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "77381be8-f0b6-42b2-acee-bd03f6c01478", "mp_id": "mp-1111610", "action_prompt": "Rotate all surrounding atoms within 3.5787 angstrom of the center atom at index 4 by 49.1321 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2RbAlI6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbAlI6\n_chemical_formula_sum 'K2 Rb1 Al1 I6'\n_cell_volume 482.4111\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Al Al3 1 0.0000 0.0000 0.0000 1\n I I4 1 0.7774 0.2226 0.2226 1\n I I5 1 0.2226 0.2226 0.7774 1\n I I6 1 0.2226 0.7774 0.7774 1\n I I7 1 0.2226 0.7774 0.2226 1\n I I8 1 0.7774 0.2226 0.7774 1\n I I9 1 0.7774 0.7774 0.2226 1\n", "output": "data_image0\n_chemical_formula_structural K2RbAlI6\n_chemical_formula_sum \"K2 Rb1 Al1 I6\"\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5959 0.1074 0.7008 1.0000\n Al Al1 1.0000 0.9231 0.3150 0.8389 1.0000\n I I1 1.0000 0.7774 0.2226 0.2226 1.0000\n I I2 1.0000 0.2226 0.2226 0.7774 1.0000\n I I3 1.0000 0.2226 0.7774 0.7774 1.0000\n I I4 1.0000 0.2226 0.7774 0.2226 1.0000\n I I5 1.0000 0.7774 0.2226 0.7774 1.0000\n I I6 1.0000 0.7774 0.7774 0.2226 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "09521f29-91ef-4ad5-ba5f-dcf50ca6059a", "mp_id": "mp-1111940", "action_prompt": "Rotate all surrounding atoms within 3.2457 angstrom of the center atom at index 0 by 264.7354 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2GaCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaCuF6\n_chemical_formula_sum 'K2 Ga1 Cu1 F6'\n_cell_volume 145.0277\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ga Ga2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7675 0.2325 0.2325 1\n F F5 1 0.2325 0.2325 0.7675 1\n F F6 1 0.2325 0.7675 0.7675 1\n F F7 1 0.2325 0.7675 0.2325 1\n F F8 1 0.7675 0.2325 0.7675 1\n F F9 1 0.7675 0.7675 0.2325 1\n", "output": "data_image0\n_chemical_formula_structural K2GaCuF6\n_chemical_formula_sum \"K2 Ga1 Cu1 F6\"\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.2025 0.0687 0.5263 1.0000\n F F2 1.0000 0.7712 0.6338 0.2888 1.0000\n F F3 1.0000 0.2516 0.7730 0.7237 1.0000\n F F4 1.0000 0.1479 0.2080 0.9612 1.0000\n F F5 1.0000 0.3062 0.6338 0.2888 1.0000\n F F6 1.0000 0.6829 0.2080 0.9612 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "17c0093e-ba29-4f37-bd3d-d38e4f5f6e35", "mp_id": "mp-1112257", "action_prompt": "Rotate all surrounding atoms within 2.1823 angstrom of the center atom at index 2 by 82.5646 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2RuAuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RuAuF6\n_chemical_formula_sum 'K2 Ru1 Au1 F6'\n_cell_volume 175.4816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ru Ru2 1 0.0000 0.0000 0.0000 1\n Au Au3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7712 0.2288 0.2288 1\n F F5 1 0.2288 0.2288 0.7712 1\n F F6 1 0.2288 0.7712 0.7712 1\n F F7 1 0.2288 0.7712 0.2288 1\n F F8 1 0.7712 0.2288 0.7712 1\n F F9 1 0.7712 0.7712 0.2288 1\n", "output": "data_image0\n_chemical_formula_structural K2RuAuF6\n_chemical_formula_sum \"K2 Ru1 Au1 F6\"\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.5571 0.7000 0.8152 1.0000\n F F2 1.0000 0.7375 0.7477 0.2147 1.0000\n F F3 1.0000 0.6112 0.3998 0.8854 1.0000\n F F4 1.0000 0.1410 0.1326 0.1445 1.0000\n F F5 1.0000 0.0273 0.9672 0.5560 1.0000\n F F6 1.0000 0.4308 0.3522 0.4858 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a110e6e9-ec91-483d-b353-1e893f4c5677", "mp_id": "mp-1112416", "action_prompt": "Rotate all surrounding atoms within 3.5327 angstrom of the center atom at index 5 by 109.4977 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2TbCuCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2TbCuCl6\n_chemical_formula_sum 'Rb2 Tb1 Cu1 Cl6'\n_cell_volume 284.5868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.7500 0.7500 1\n Rb Rb1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n Cl Cl4 1 0.7459 0.2541 0.2541 1\n Cl Cl5 1 0.2541 0.2541 0.7459 1\n Cl Cl6 1 0.2541 0.7459 0.7459 1\n Cl Cl7 1 0.2541 0.7459 0.2541 1\n Cl Cl8 1 0.7459 0.2541 0.7459 1\n Cl Cl9 1 0.7459 0.7459 0.2541 1\n", "output": "data_image0\n_chemical_formula_structural Rb2TbCuCl6\n_chemical_formula_sum \"Rb2 Tb1 Cu1 Cl6\"\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.7500 0.7500 1.0000\n Rb Rb2 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5384 0.9586 0.1243 1.0000\n Cu Cu1 1.0000 0.1573 0.2960 0.1119 1.0000\n Cl Cl1 1.0000 0.7459 0.2541 0.2541 1.0000\n Cl Cl2 1.0000 0.2541 0.2541 0.7459 1.0000\n Cl Cl3 1.0000 0.2541 0.7459 0.7459 1.0000\n Cl Cl4 1.0000 0.2541 0.7459 0.2541 1.0000\n Cl Cl5 1.0000 0.7459 0.2541 0.7459 1.0000\n Cl Cl6 1.0000 0.7459 0.7459 0.2541 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "340aad50-acf2-4a04-bb7d-fc75c6055ce7", "mp_id": "mp-11143", "action_prompt": "Rotate all surrounding atoms within 3.0822 angstrom of the center atom at index 19 by 148.9410 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaCu9Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Si4\n_chemical_formula_sum 'Ba2 Cu18 Si8'\n_cell_volume 396.4743\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.0000 1\n Ba Ba1 1 0.2500 0.2500 0.0000 1\n Cu Cu2 1 0.4358 0.7048 0.1406 1\n Cu Cu3 1 0.7048 0.5642 0.2691 1\n Cu Cu4 1 0.2952 0.4358 0.7309 1\n Cu Cu5 1 0.9358 0.7952 0.7309 1\n Cu Cu6 1 0.5642 0.2952 0.8594 1\n Cu Cu7 1 0.3045 0.5595 0.5000 1\n Cu Cu8 1 0.0595 0.8045 0.5000 1\n Cu Cu9 1 0.6955 0.4405 0.5000 1\n Cu Cu10 1 0.9405 0.1955 0.5000 1\n Cu Cu11 1 0.4405 0.9405 0.7450 1\n Cu Cu12 1 0.1955 0.6955 0.2550 1\n Cu Cu13 1 0.5595 0.0595 0.2550 1\n Cu Cu14 1 0.2048 0.9358 0.1406 1\n Cu Cu15 1 0.0642 0.2048 0.2691 1\n Cu Cu16 1 0.0000 0.5000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.5000 1\n Cu Cu18 1 0.8045 0.3045 0.7450 1\n Cu Cu19 1 0.7952 0.0642 0.8594 1\n Si Si20 1 0.2905 0.7905 0.8507 1\n Si Si21 1 0.0602 0.5602 0.8507 1\n Si Si22 1 0.5602 0.7095 0.5000 1\n Si Si23 1 0.7905 0.9398 0.5000 1\n Si Si24 1 0.4398 0.2905 0.5000 1\n Si Si25 1 0.9398 0.4398 0.1493 1\n Si Si26 1 0.7095 0.2095 0.1493 1\n Si Si27 1 0.2095 0.0602 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Cu18Si8\n_chemical_formula_sum \"Ba2 Cu18 Si8\"\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.0000 1.0000\n Ba Ba2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cu Cu1 1.0000 0.4358 0.7048 0.1406 1.0000\n Cu Cu2 1.0000 0.7048 0.5642 0.2691 1.0000\n Cu Cu3 1.0000 0.2952 0.4358 0.7309 1.0000\n Cu Cu4 1.0000 0.7765 0.1001 0.3868 1.0000\n Cu Cu5 1.0000 0.4832 0.7818 0.6901 1.0000\n Cu Cu6 1.0000 0.3045 0.5595 0.5000 1.0000\n Cu Cu7 1.0000 0.0595 0.8045 0.5000 1.0000\n Cu Cu8 1.0000 0.6955 0.4405 0.5000 1.0000\n Cu Cu9 1.0000 0.9405 0.1955 0.5000 1.0000\n Cu Cu10 1.0000 0.2196 0.9300 0.2733 1.0000\n Cu Cu11 1.0000 0.1955 0.6955 0.2550 1.0000\n Cu Cu12 1.0000 0.5595 0.0595 0.2550 1.0000\n Cu Cu13 1.0000 0.2048 0.9358 0.1406 1.0000\n Cu Cu14 1.0000 0.4612 0.5696 0.0457 1.0000\n Cu Cu15 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu16 1.0000 0.7942 0.9464 0.0826 1.0000\n Cu Cu17 1.0000 0.8067 0.7078 0.7393 1.0000\n Cu Cu18 1.0000 0.7952 0.0642 0.8594 1.0000\n Si Si1 1.0000 0.2905 0.7905 0.8507 1.0000\n Si Si2 1.0000 0.0602 0.5602 0.8507 1.0000\n Si Si3 1.0000 0.6056 0.0787 0.5628 1.0000\n Si Si4 1.0000 0.7552 0.7970 0.3940 1.0000\n Si Si5 1.0000 0.4398 0.2905 0.5000 1.0000\n Si Si6 1.0000 0.3449 0.2168 0.9323 1.0000\n Si Si7 1.0000 0.1954 0.4985 0.1011 1.0000\n Si Si8 1.0000 0.2095 0.0602 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "06e44c5a-c3db-481a-8ca1-08330eebcc11", "mp_id": "mp-11145", "action_prompt": "Rotate all surrounding atoms within 3.8784 angstrom of the center atom at index 15 by 145.6965 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaCu9Ge4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Ge4\n_chemical_formula_sum 'Ba2 Cu18 Ge8'\n_cell_volume 422.8859\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.0000 1\n Ba Ba1 1 0.7500 0.7500 0.0000 1\n Cu Cu2 1 0.0609 0.5609 0.2665 1\n Cu Cu3 1 0.7055 0.2055 0.2665 1\n Cu Cu4 1 0.9391 0.4391 0.7335 1\n Cu Cu5 1 0.4391 0.7055 0.5000 1\n Cu Cu6 1 0.2055 0.9391 0.5000 1\n Cu Cu7 1 0.5609 0.2945 0.5000 1\n Cu Cu8 1 0.7945 0.0609 0.5000 1\n Cu Cu9 1 0.2945 0.7945 0.7335 1\n Cu Cu10 1 0.4384 0.2959 0.7342 1\n Cu Cu11 1 0.7959 0.9384 0.7342 1\n Cu Cu12 1 0.0000 0.5000 0.5000 1\n Cu Cu13 1 0.5000 0.0000 0.5000 1\n Cu Cu14 1 0.5616 0.7041 0.2658 1\n Cu Cu15 1 0.7041 0.4384 0.1425 1\n Cu Cu16 1 0.2959 0.5616 0.8575 1\n Cu Cu17 1 0.9384 0.2041 0.1425 1\n Cu Cu18 1 0.0616 0.7959 0.8575 1\n Cu Cu19 1 0.2041 0.0616 0.2658 1\n Ge Ge20 1 0.7993 0.2993 0.8570 1\n Ge Ge21 1 0.5578 0.0578 0.8570 1\n Ge Ge22 1 0.2007 0.7007 0.1430 1\n Ge Ge23 1 0.7007 0.5578 0.5000 1\n Ge Ge24 1 0.0578 0.2007 0.5000 1\n Ge Ge25 1 0.2993 0.4422 0.5000 1\n Ge Ge26 1 0.9422 0.7993 0.5000 1\n Ge Ge27 1 0.4422 0.9422 0.1430 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Cu18Ge8\n_chemical_formula_sum \"Ba2 Cu18 Ge8\"\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3280 0.6032 0.1661 1.0000\n Ba Ba2 1.0000 0.0460 0.3912 0.5682 1.0000\n Cu Cu1 1.0000 0.9751 0.3126 0.0889 1.0000\n Cu Cu2 1.0000 0.4648 0.4632 0.8030 1.0000\n Cu Cu3 1.0000 0.9391 0.4391 0.7335 1.0000\n Cu Cu4 1.0000 0.4391 0.7055 0.5000 1.0000\n Cu Cu5 1.0000 0.2055 0.9391 0.5000 1.0000\n Cu Cu6 1.0000 0.5609 0.2945 0.5000 1.0000\n Cu Cu7 1.0000 0.7945 0.0609 0.5000 1.0000\n Cu Cu8 1.0000 0.2945 0.7945 0.7335 1.0000\n Cu Cu9 1.0000 0.7114 0.1462 0.3011 1.0000\n Cu Cu10 1.0000 0.7959 0.9384 0.7342 1.0000\n Cu Cu11 1.0000 0.6252 0.1992 0.7530 1.0000\n Cu Cu12 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu13 1.0000 0.5390 0.2523 0.2049 1.0000\n Cu Cu14 1.0000 0.7041 0.4384 0.1425 1.0000\n Cu Cu15 1.0000 0.5462 0.9601 0.3635 1.0000\n Cu Cu16 1.0000 0.8363 0.5377 0.9541 1.0000\n Cu Cu17 1.0000 0.0616 0.7959 0.8575 1.0000\n Cu Cu18 1.0000 0.2041 0.0616 0.2658 1.0000\n Ge Ge1 1.0000 0.9358 0.0715 0.1530 1.0000\n Ge Ge2 1.0000 0.5890 0.1739 0.9588 1.0000\n Ge Ge3 1.0000 0.2007 0.7007 0.1430 1.0000\n Ge Ge4 1.0000 0.3511 0.1747 0.7995 1.0000\n Ge Ge5 1.0000 0.0578 0.2007 0.5000 1.0000\n Ge Ge6 1.0000 0.2993 0.4422 0.5000 1.0000\n Ge Ge7 1.0000 0.6978 0.0724 0.9937 1.0000\n Ge Ge8 1.0000 0.4422 0.9422 0.1430 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f624be46-6217-4a99-824f-04ab64dad34e", "mp_id": "mp-1120749", "action_prompt": "Rotate all surrounding atoms within 2.2761 angstrom of the center atom at index 9 by 203.9094 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaNb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNb4O11\n_chemical_formula_sum 'Ba2 Nb8 O22'\n_cell_volume 449.6765\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2500 1\n Ba Ba1 1 0.3333 0.6667 0.7500 1\n Nb Nb2 1 0.3333 0.6667 0.2500 1\n Nb Nb3 1 0.6667 0.3333 0.7500 1\n Nb Nb4 1 0.3544 0.3544 0.5000 1\n Nb Nb5 1 0.6456 0.0000 0.5000 1\n Nb Nb6 1 0.0000 0.6456 0.5000 1\n Nb Nb7 1 0.6456 0.6456 0.0000 1\n Nb Nb8 1 0.3544 0.0000 0.0000 1\n Nb Nb9 1 0.0000 0.3544 0.0000 1\n O O10 1 0.3333 0.6667 0.9665 1\n O O11 1 0.6667 0.3333 0.0335 1\n O O12 1 0.6667 0.3333 0.4665 1\n O O13 1 0.3333 0.6667 0.5335 1\n O O14 1 0.7565 0.7565 0.5000 1\n O O15 1 0.2435 0.0000 0.5000 1\n O O16 1 0.0000 0.2435 0.5000 1\n O O17 1 0.2435 0.2435 0.0000 1\n O O18 1 0.7565 0.0000 0.0000 1\n O O19 1 0.0000 0.7565 0.0000 1\n O O20 1 0.3641 0.9290 0.1522 1\n O O21 1 0.0710 0.4351 0.1522 1\n O O22 1 0.5649 0.6359 0.1522 1\n O O23 1 0.9290 0.3641 0.8478 1\n O O24 1 0.4351 0.0710 0.8478 1\n O O25 1 0.6359 0.5649 0.8478 1\n O O26 1 0.6359 0.0710 0.6522 1\n O O27 1 0.9290 0.5649 0.6522 1\n O O28 1 0.4351 0.3641 0.6522 1\n O O29 1 0.0710 0.6359 0.3478 1\n O O30 1 0.5649 0.9290 0.3478 1\n O O31 1 0.3641 0.4351 0.3478 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb8O22\n_chemical_formula_sum \"Ba2 Nb8 O22\"\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7500 1.0000\n Nb Nb1 1.0000 0.3333 0.6667 0.2500 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.7500 1.0000\n Nb Nb3 1.0000 0.3544 0.3544 0.5000 1.0000\n Nb Nb4 1.0000 0.6456 0.0000 0.5000 1.0000\n Nb Nb5 1.0000 0.0000 0.6456 0.5000 1.0000\n Nb Nb6 1.0000 0.6456 0.6456 0.0000 1.0000\n Nb Nb7 1.0000 0.3544 0.0000 0.0000 1.0000\n Nb Nb8 1.0000 0.0000 0.3544 0.0000 1.0000\n O O1 1.0000 0.6830 0.6667 0.2851 1.0000\n O O2 1.0000 0.3114 0.3333 0.0355 1.0000\n O O3 1.0000 0.6667 0.3333 0.4665 1.0000\n O O4 1.0000 0.3333 0.6667 0.5335 1.0000\n O O5 1.0000 0.7565 0.7565 0.5000 1.0000\n O O6 1.0000 0.2435 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.2435 0.5000 1.0000\n O O8 1.0000 0.5854 0.2435 0.1437 1.0000\n O O9 1.0000 0.8834 0.0000 0.0136 1.0000\n O O10 1.0000 0.0000 0.7565 0.0000 1.0000\n O O11 1.0000 0.3641 0.9290 0.1522 1.0000\n O O12 1.0000 0.0485 0.4351 0.0595 1.0000\n O O13 1.0000 0.5649 0.6359 0.1522 1.0000\n O O14 1.0000 0.7538 0.3641 0.2405 1.0000\n O O15 1.0000 0.4351 0.0710 0.8478 1.0000\n O O16 1.0000 0.6359 0.5649 0.8478 1.0000\n O O17 1.0000 0.6359 0.0710 0.6522 1.0000\n O O18 1.0000 0.9290 0.5649 0.6522 1.0000\n O O19 1.0000 0.4351 0.3641 0.6522 1.0000\n O O20 1.0000 0.0710 0.6359 0.3478 1.0000\n O O21 1.0000 0.5649 0.9290 0.3478 1.0000\n O O22 1.0000 0.3641 0.4351 0.3478 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3a372c3c-62b6-4381-a32c-d74a09c7bb46", "mp_id": "mp-11250", "action_prompt": "Rotate all surrounding atoms within 3.5563 angstrom of the center atom at index 2 by 87.0966 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Au\n_chemical_formula_sum 'Mg8 Au4'\n_cell_volume 228.5188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.9588 0.6944 1\n Mg Mg1 1 0.7500 0.0412 0.3056 1\n Mg Mg2 1 0.2500 0.4588 0.8056 1\n Mg Mg3 1 0.7500 0.5412 0.1944 1\n Mg Mg4 1 0.7500 0.1656 0.9400 1\n Mg Mg5 1 0.2500 0.8344 0.0600 1\n Mg Mg6 1 0.7500 0.6656 0.5600 1\n Mg Mg7 1 0.2500 0.3344 0.4400 1\n Au Au8 1 0.2500 0.7684 0.3779 1\n Au Au9 1 0.7500 0.2316 0.6221 1\n Au Au10 1 0.2500 0.2684 0.1221 1\n Au Au11 1 0.7500 0.7316 0.8779 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Au4\n_chemical_formula_sum \"Mg8 Au4\"\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9636 0.4842 0.6944 1.0000\n Mg Mg2 1.0000 0.7500 0.0412 0.3056 1.0000\n Mg Mg3 1.0000 0.2500 0.4588 0.8056 1.0000\n Mg Mg4 1.0000 0.7500 0.5412 0.1944 1.0000\n Mg Mg5 1.0000 0.8569 0.0945 0.9400 1.0000\n Mg Mg6 1.0000 0.7859 0.4779 0.0600 1.0000\n Mg Mg7 1.0000 0.5704 0.1199 0.5600 1.0000\n Mg Mg8 1.0000 0.0724 0.4525 0.4400 1.0000\n Au Au1 1.0000 0.2500 0.7684 0.3779 1.0000\n Au Au2 1.0000 0.9510 0.0979 0.6221 1.0000\n Au Au3 1.0000 0.9782 0.4492 0.1221 1.0000\n Au Au4 1.0000 0.6645 0.1232 0.8779 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b114af4b-1f51-4dd7-b393-264839e102fe", "mp_id": "mp-1157680", "action_prompt": "Rotate all surrounding atoms within 2.9897 angstrom of the center atom at index 19 by 147.8619 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaTi(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTi(SiO3)2\n_chemical_formula_sum 'Ca2 Ti2 Si4 O12'\n_cell_volume 235.8016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7020 0.2980 0.7500 1\n Ca Ca1 1 0.2980 0.7020 0.2500 1\n Ti Ti2 1 0.9213 0.0787 0.2500 1\n Ti Ti3 1 0.0787 0.9213 0.7500 1\n Si Si4 1 0.3874 0.1966 0.2657 1\n Si Si5 1 0.8034 0.6126 0.2343 1\n Si Si6 1 0.1966 0.3874 0.7657 1\n Si Si7 1 0.6126 0.8034 0.7343 1\n O O8 1 0.3696 0.3318 0.5058 1\n O O9 1 0.6682 0.6304 0.9942 1\n O O10 1 0.6304 0.6682 0.4942 1\n O O11 1 0.3318 0.3696 0.0058 1\n O O12 1 0.6169 0.1194 0.1746 1\n O O13 1 0.8806 0.3831 0.3254 1\n O O14 1 0.3831 0.8806 0.8254 1\n O O15 1 0.1194 0.6169 0.6746 1\n O O16 1 0.0316 0.2242 0.8479 1\n O O17 1 0.7758 0.9684 0.6521 1\n O O18 1 0.2242 0.0316 0.3479 1\n O O19 1 0.9684 0.7758 0.1521 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Ti2Si4O12\n_chemical_formula_sum \"Ca2 Ti2 Si4 O12\"\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7020 0.2980 0.7500 1.0000\n Ca Ca2 1.0000 0.5883 0.4580 0.2500 1.0000\n Ti Ti1 1.0000 0.3535 0.2789 0.2500 1.0000\n Ti Ti2 1.0000 0.5094 0.0872 0.7500 1.0000\n Si Si1 1.0000 0.3874 0.1966 0.2657 1.0000\n Si Si2 1.0000 0.1800 0.8014 0.2343 1.0000\n Si Si3 1.0000 0.1966 0.3874 0.7657 1.0000\n Si Si4 1.0000 0.6126 0.8034 0.7343 1.0000\n O O1 1.0000 0.3696 0.3318 0.5058 1.0000\n O O2 1.0000 0.0486 0.5903 0.9942 1.0000\n O O3 1.0000 0.2242 0.6226 0.4942 1.0000\n O O4 1.0000 0.3318 0.3696 0.0058 1.0000\n O O5 1.0000 0.6169 0.1194 0.1746 1.0000\n O O6 1.0000 0.2031 0.0070 0.3254 1.0000\n O O7 1.0000 0.3831 0.8806 0.8254 1.0000\n O O8 1.0000 0.6598 0.3591 0.6746 1.0000\n O O9 1.0000 0.0316 0.2242 0.8479 1.0000\n O O10 1.0000 0.7758 0.9684 0.6521 1.0000\n O O11 1.0000 0.2242 0.0316 0.3479 1.0000\n O O12 1.0000 0.9684 0.7758 0.1521 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fe9dfa20-a761-4d15-a0c5-09a840d909e4", "mp_id": "mp-1173361", "action_prompt": "Rotate all surrounding atoms within 3.5729 angstrom of the center atom at index 9 by 51.6652 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb4Sb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Sb2O5\n_chemical_formula_sum 'Rb4 Sb2 O5'\n_cell_volume 264.5900\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.9071 0.0929 0.5000 1\n Rb Rb1 1 0.0917 0.9083 0.0000 1\n Rb Rb2 1 0.2376 0.7624 0.5000 1\n Rb Rb3 1 0.7625 0.2375 0.0000 1\n Sb Sb4 1 0.5892 0.4108 0.5000 1\n Sb Sb5 1 0.4134 0.5866 0.0000 1\n O O6 1 0.6511 0.3489 0.2765 1\n O O7 1 0.3494 0.6506 0.2215 1\n O O8 1 0.6511 0.3489 0.7235 1\n O O9 1 0.3494 0.6506 0.7785 1\n O O10 1 0.0535 0.9465 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Sb2O5\n_chemical_formula_sum \"Rb4 Sb2 O5\"\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8476 0.4570 0.5000 1.0000\n Rb Rb2 1.0000 0.0917 0.9083 0.0000 1.0000\n Rb Rb3 1.0000 0.8487 0.2886 0.5000 1.0000\n Rb Rb4 1.0000 0.2000 0.9887 0.0000 1.0000\n Sb Sb1 1.0000 0.5892 0.4108 0.5000 1.0000\n Sb Sb2 1.0000 0.6363 0.8580 0.0000 1.0000\n O O1 1.0000 0.6511 0.3489 0.2765 1.0000\n O O2 1.0000 0.3494 0.6506 0.2215 1.0000\n O O3 1.0000 0.6511 0.3489 0.7235 1.0000\n O O4 1.0000 0.3494 0.6506 0.7785 1.0000\n O O5 1.0000 0.0535 0.9465 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b1ecebf8-c4bf-4426-a1e2-d61dcecf7a57", "mp_id": "mp-1173548", "action_prompt": "Rotate all surrounding atoms within 3.9726 angstrom of the center atom at index 7 by 155.2795 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr3(ZnAs3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3(ZnAs3)2\n_chemical_formula_sum 'Pr6 Zn4 As12'\n_cell_volume 506.2442\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.7500 0.2641 0.7500 1\n Pr Pr1 1 0.7500 0.2685 0.4144 1\n Pr Pr2 1 0.2500 0.7315 0.9144 1\n Pr Pr3 1 0.2500 0.7315 0.5856 1\n Pr Pr4 1 0.2500 0.7359 0.2500 1\n Pr Pr5 1 0.7500 0.2685 0.0856 1\n Zn Zn6 1 0.2500 0.0034 0.0961 1\n Zn Zn7 1 0.2500 0.0034 0.4039 1\n Zn Zn8 1 0.7500 0.9966 0.5961 1\n Zn Zn9 1 0.7500 0.9966 0.9039 1\n As As10 1 0.7500 0.5023 0.2500 1\n As As11 1 0.7500 0.4983 0.9162 1\n As As12 1 0.7500 0.8370 0.7500 1\n As As13 1 0.7500 0.8450 0.4187 1\n As As14 1 0.2500 0.1550 0.9187 1\n As As15 1 0.2500 0.1550 0.5813 1\n As As16 1 0.2500 0.1630 0.2500 1\n As As17 1 0.2500 0.5017 0.0838 1\n As As18 1 0.2500 0.4977 0.7500 1\n As As19 1 0.2500 0.5017 0.4162 1\n As As20 1 0.7500 0.4983 0.5838 1\n As As21 1 0.7500 0.8450 0.0813 1\n", "output": "data_image0\n_chemical_formula_structural Pr6Zn4As12\n_chemical_formula_sum \"Pr6 Zn4 As12\"\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.7500 0.2641 0.7500 1.0000\n Pr Pr2 1.0000 0.5200 0.8466 0.4144 1.0000\n Pr Pr3 1.0000 0.2500 0.7315 0.9144 1.0000\n Pr Pr4 1.0000 0.4924 0.3420 0.5856 1.0000\n Pr Pr5 1.0000 0.4878 0.3381 0.2500 1.0000\n Pr Pr6 1.0000 0.7500 0.2685 0.0856 1.0000\n Zn Zn1 1.0000 0.2500 0.0034 0.0961 1.0000\n Zn Zn2 1.0000 0.2500 0.0034 0.4039 1.0000\n Zn Zn3 1.0000 0.7623 0.1853 0.5961 1.0000\n Zn Zn4 1.0000 0.7500 0.9966 0.9039 1.0000\n As As1 1.0000 0.7500 0.5023 0.2500 1.0000\n As As2 1.0000 0.7500 0.4983 0.9162 1.0000\n As As3 1.0000 0.7500 0.8370 0.7500 1.0000\n As As4 1.0000 0.9201 0.3230 0.4187 1.0000\n As As5 1.0000 0.2500 0.1550 0.9187 1.0000\n As As6 1.0000 0.0923 0.8657 0.5813 1.0000\n As As7 1.0000 0.0840 0.8585 0.2500 1.0000\n As As8 1.0000 0.2500 0.5017 0.0838 1.0000\n As As9 1.0000 0.2500 0.4977 0.7500 1.0000\n As As10 1.0000 0.2500 0.5017 0.4162 1.0000\n As As11 1.0000 0.7500 0.4983 0.5838 1.0000\n As As12 1.0000 0.7500 0.8450 0.0813 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a99de3bf-b336-4f85-8c10-8e7a966ab157", "mp_id": "mp-1173561", "action_prompt": "Rotate all surrounding atoms within 3.2286 angstrom of the center atom at index 38 by 150.4444 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NdTa3O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTa3O9\n_chemical_formula_sum 'Nd4 Ta12 O36'\n_cell_volume 750.5708\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0293 0.5051 0.9997 1\n Nd Nd1 1 0.3615 0.4973 0.5000 1\n Nd Nd2 1 0.6839 0.5009 0.5000 1\n Nd Nd3 1 0.8564 0.0011 0.4997 1\n Ta Ta4 1 0.2622 0.2430 0.2520 1\n Ta Ta5 1 0.2623 0.2429 0.7478 1\n Ta Ta6 1 0.0974 0.7522 0.2491 1\n Ta Ta7 1 0.0974 0.7522 0.7508 1\n Ta Ta8 1 0.5886 0.2463 0.2429 1\n Ta Ta9 1 0.5888 0.2462 0.7569 1\n Ta Ta10 1 0.4257 0.7579 0.2437 1\n Ta Ta11 1 0.4257 0.7578 0.7563 1\n Ta Ta12 1 0.9290 0.2506 0.2434 1\n Ta Ta13 1 0.9290 0.2504 0.7566 1\n Ta Ta14 1 0.7540 0.7547 0.2468 1\n Ta Ta15 1 0.7541 0.7545 0.7535 1\n O O16 1 0.0779 0.2713 0.2227 1\n O O17 1 0.0779 0.2712 0.7771 1\n O O18 1 0.3363 0.0021 0.2502 1\n O O19 1 0.2429 0.2702 0.9999 1\n O O20 1 0.0776 0.7501 0.0000 1\n O O21 1 0.1560 0.5074 0.7597 1\n O O22 1 0.2428 0.2717 0.4999 1\n O O23 1 0.1558 0.5076 0.2402 1\n O O24 1 0.0735 0.7556 0.5000 1\n O O25 1 0.4087 0.2758 0.2604 1\n O O26 1 0.4089 0.2757 0.7395 1\n O O27 1 0.2611 0.7288 0.7298 1\n O O28 1 0.2610 0.7290 0.2703 1\n O O29 1 0.6664 0.9983 0.2613 1\n O O30 1 0.5916 0.2503 0.9999 1\n O O31 1 0.4214 0.7422 0.0000 1\n O O32 1 0.3363 0.0020 0.7497 1\n O O33 1 0.5048 0.4967 0.7272 1\n O O34 1 0.5661 0.2574 0.5000 1\n O O35 1 0.5046 0.4968 0.2727 1\n O O36 1 0.4208 0.7316 0.5000 1\n O O37 1 0.7492 0.2429 0.7019 1\n O O38 1 0.7491 0.2430 0.2980 1\n O O39 1 0.5907 0.7324 0.2700 1\n O O40 1 0.5907 0.7325 0.7303 1\n O O41 1 0.9929 0.0008 0.2652 1\n O O42 1 0.7633 0.7245 0.0002 1\n O O43 1 0.6669 0.9981 0.7388 1\n O O44 1 0.9033 0.2532 0.0000 1\n O O45 1 0.7535 0.7363 0.5002 1\n O O46 1 0.8247 0.4938 0.2626 1\n O O47 1 0.9162 0.2441 0.5000 1\n O O48 1 0.8246 0.4937 0.7376 1\n O O49 1 0.9161 0.7490 0.7486 1\n O O50 1 0.9157 0.7502 0.2523 1\n O O51 1 0.9928 0.0007 0.7348 1\n", "output": "data_image0\n_chemical_formula_structural Nd4Ta12O36\n_chemical_formula_sum \"Nd4 Ta12 O36\"\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0293 0.5051 0.9997 1.0000\n Nd Nd2 1.0000 0.3615 0.4973 0.5000 1.0000\n Nd Nd3 1.0000 0.8115 0.1179 0.9947 1.0000\n Nd Nd4 1.0000 0.6726 0.5526 0.2422 1.0000\n Ta Ta1 1.0000 0.2622 0.2430 0.2520 1.0000\n Ta Ta2 1.0000 0.2623 0.2429 0.7478 1.0000\n Ta Ta3 1.0000 0.0974 0.7522 0.2491 1.0000\n Ta Ta4 1.0000 0.0974 0.7522 0.7508 1.0000\n Ta Ta5 1.0000 0.5998 0.2129 0.3444 1.0000\n Ta Ta6 1.0000 0.5888 0.2462 0.7569 1.0000\n Ta Ta7 1.0000 0.4257 0.7579 0.2437 1.0000\n Ta Ta8 1.0000 0.4257 0.7578 0.7563 1.0000\n Ta Ta9 1.0000 0.9428 0.2095 0.3418 1.0000\n Ta Ta10 1.0000 0.9290 0.2504 0.7566 1.0000\n Ta Ta11 1.0000 0.7540 0.7547 0.2468 1.0000\n Ta Ta12 1.0000 0.7541 0.7545 0.7535 1.0000\n O O1 1.0000 0.0779 0.2713 0.2227 1.0000\n O O2 1.0000 0.0779 0.2712 0.7771 1.0000\n O O3 1.0000 0.3363 0.0021 0.2502 1.0000\n O O4 1.0000 0.2429 0.2702 0.9999 1.0000\n O O5 1.0000 0.0776 0.7501 1e-06 1.0000\n O O6 1.0000 0.1560 0.5074 0.7597 1.0000\n O O7 1.0000 0.2428 0.2717 0.4999 1.0000\n O O8 1.0000 0.1558 0.5076 0.2402 1.0000\n O O9 1.0000 0.0735 0.7556 0.5000 1.0000\n O O10 1.0000 0.4087 0.2758 0.2604 1.0000\n O O11 1.0000 0.4089 0.2757 0.7395 1.0000\n O O12 1.0000 0.2611 0.7288 0.7298 1.0000\n O O13 1.0000 0.2610 0.7290 0.2703 1.0000\n O O14 1.0000 0.1429 0.5679 0.9563 1.0000\n O O15 1.0000 0.4810 0.5819 0.6839 1.0000\n O O16 1.0000 0.4214 0.7422 0.0000 1.0000\n O O17 1.0000 0.3363 0.0020 0.7497 1.0000\n O O18 1.0000 0.5048 0.4967 0.7272 1.0000\n O O19 1.0000 0.5419 0.3298 0.1153 1.0000\n O O20 1.0000 0.6669 0.0097 0.1945 1.0000\n O O21 1.0000 0.4208 0.7316 0.5000 1.0000\n O O22 1.0000 0.6829 0.4417 0.9468 1.0000\n O O23 1.0000 0.7491 0.2430 0.2980 1.0000\n O O24 1.0000 0.5907 0.7324 0.2700 1.0000\n O O25 1.0000 0.5907 0.7325 0.7303 1.0000\n O O26 1.0000 0.8475 0.4374 0.4464 1.0000\n O O27 1.0000 0.7633 0.7245 0.0002 1.0000\n O O28 1.0000 0.6669 0.9981 0.7388 1.0000\n O O29 1.0000 0.9586 0.0874 0.5522 1.0000\n O O30 1.0000 0.7535 0.7363 0.5002 1.0000\n O O31 1.0000 0.9868 0.0073 0.2048 1.0000\n O O32 1.0000 0.8838 0.3413 0.1218 1.0000\n O O33 1.0000 0.8246 0.4937 0.7376 1.0000\n O O34 1.0000 0.9161 0.7490 0.7486 1.0000\n O O35 1.0000 0.9157 0.7502 0.2523 1.0000\n O O36 1.0000 0.9928 0.0007 0.7348 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d4adfe51-6b4f-4929-b530-d9359e6842ef", "mp_id": "mp-1173706", "action_prompt": "Rotate all surrounding atoms within 3.0711 angstrom of the center atom at index 12 by 111.3406 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3TbTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3TbTi2Nb2O12\n_chemical_formula_sum 'Na6 Tb2 Ti4 Nb4 O24'\n_cell_volume 478.4001\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0046 0.9791 0.3707 1\n Na Na1 1 0.0046 0.9791 0.8793 1\n Na Na2 1 0.4954 0.4791 0.8793 1\n Na Na3 1 0.4954 0.4791 0.3707 1\n Na Na4 1 0.5133 0.5269 0.6250 1\n Na Na5 1 0.9867 0.0269 0.6250 1\n Tb Tb6 1 0.5090 0.5634 0.1250 1\n Tb Tb7 1 0.9910 0.0634 0.1250 1\n Ti Ti8 1 0.0089 0.5266 0.9984 1\n Ti Ti9 1 0.0089 0.5266 0.2516 1\n Ti Ti10 1 0.4911 0.0266 0.2516 1\n Ti Ti11 1 0.4911 0.0266 0.9984 1\n Nb Nb12 1 0.0037 0.5147 0.4980 1\n Nb Nb13 1 0.0037 0.5147 0.7520 1\n Nb Nb14 1 0.4963 0.0147 0.7520 1\n Nb Nb15 1 0.4963 0.0147 0.4980 1\n O O16 1 0.0921 0.4642 0.1250 1\n O O17 1 0.0812 0.4797 0.6250 1\n O O18 1 0.2152 0.2105 0.4767 1\n O O19 1 0.2045 0.1959 0.2604 1\n O O20 1 0.2152 0.2105 0.7733 1\n O O21 1 0.2045 0.1959 0.9896 1\n O O22 1 0.2955 0.6959 0.2604 1\n O O23 1 0.2848 0.7105 0.4767 1\n O O24 1 0.2848 0.7105 0.7733 1\n O O25 1 0.2955 0.6959 0.9896 1\n O O26 1 0.4079 0.9642 0.1250 1\n O O27 1 0.4188 0.9797 0.6250 1\n O O28 1 0.5761 0.0076 0.8798 1\n O O29 1 0.5761 0.0076 0.3702 1\n O O30 1 0.7052 0.2799 0.0316 1\n O O31 1 0.7052 0.2799 0.2184 1\n O O32 1 0.7217 0.2687 0.5193 1\n O O33 1 0.7217 0.2687 0.7307 1\n O O34 1 0.7948 0.7799 0.0316 1\n O O35 1 0.7948 0.7799 0.2184 1\n O O36 1 0.7783 0.7687 0.5193 1\n O O37 1 0.7783 0.7687 0.7307 1\n O O38 1 0.9239 0.5076 0.3702 1\n O O39 1 0.9239 0.5076 0.8798 1\n", "output": "data_image0\n_chemical_formula_structural Na6Tb2Ti4Nb4O24\n_chemical_formula_sum \"Na6 Tb2 Ti4 Nb4 O24\"\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0046 0.9791 0.3707 1.0000\n Na Na2 1.0000 0.0046 0.9791 0.8793 1.0000\n Na Na3 1.0000 0.4954 0.4791 0.8793 1.0000\n Na Na4 1.0000 0.4954 0.4791 0.3707 1.0000\n Na Na5 1.0000 0.5133 0.5269 0.6250 1.0000\n Na Na6 1.0000 0.9867 0.0269 0.6250 1.0000\n Tb Tb1 1.0000 0.5090 0.5634 0.1250 1.0000\n Tb Tb2 1.0000 0.9910 0.0634 0.1250 1.0000\n Ti Ti1 1.0000 0.0089 0.5266 0.9984 1.0000\n Ti Ti2 1.0000 0.0089 0.5266 0.2516 1.0000\n Ti Ti3 1.0000 0.4911 0.0266 0.2516 1.0000\n Ti Ti4 1.0000 0.4911 0.0266 0.9984 1.0000\n Nb Nb1 1.0000 0.0037 0.5147 0.4980 1.0000\n Nb Nb2 1.0000 0.0037 0.5147 0.7520 1.0000\n Nb Nb3 1.0000 0.4963 0.0147 0.7520 1.0000\n Nb Nb4 1.0000 0.4963 0.0147 0.4980 1.0000\n O O1 1.0000 0.0921 0.4642 0.1250 1.0000\n O O2 1.0000 0.3092 0.4797 0.4261 1.0000\n O O3 1.0000 0.8707 0.2105 0.4359 1.0000\n O O4 1.0000 0.2045 0.1959 0.2604 1.0000\n O O5 1.0000 0.2152 0.2105 0.7733 1.0000\n O O6 1.0000 0.2045 0.1959 0.9896 1.0000\n O O7 1.0000 0.2955 0.6959 0.2604 1.0000\n O O8 1.0000 0.8454 0.7105 0.4129 1.0000\n O O9 1.0000 0.2848 0.7105 0.7733 1.0000\n O O10 1.0000 0.2955 0.6959 0.9896 1.0000\n O O11 1.0000 0.4079 0.9642 0.1250 1.0000\n O O12 1.0000 0.4188 0.9797 0.6250 1.0000\n O O13 1.0000 0.5761 0.0076 0.8798 1.0000\n O O14 1.0000 0.5761 0.0076 0.3702 1.0000\n O O15 1.0000 0.7052 0.2799 0.0316 1.0000\n O O16 1.0000 0.7052 0.2799 0.2184 1.0000\n O O17 1.0000 0.7983 0.2687 0.2531 1.0000\n O O18 1.0000 0.7217 0.2687 0.7307 1.0000\n O O19 1.0000 0.7948 0.7799 0.0316 1.0000\n O O20 1.0000 0.7948 0.7799 0.2184 1.0000\n O O21 1.0000 0.7777 0.7687 0.2344 1.0000\n O O22 1.0000 0.7783 0.7687 0.7307 1.0000\n O O23 1.0000 0.3331 0.5076 0.2406 1.0000\n O O24 1.0000 0.9239 0.5076 0.8798 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e7ad0d5c-897b-4659-8d7d-d5bcb24bf899", "mp_id": "mp-1173883", "action_prompt": "Rotate all surrounding atoms within 2.8348 angstrom of the center atom at index 1 by 254.9017 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoO3\n_chemical_formula_sum 'Li4 Co2 O6'\n_cell_volume 105.3905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3367 0.5021 0.1655 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Li Li2 1 0.6633 0.4979 0.8345 1\n Li Li3 1 0.5000 0.0000 0.5000 1\n Co Co4 1 0.1560 0.9942 0.8214 1\n Co Co5 1 0.8440 0.0058 0.1786 1\n O O6 1 0.7739 0.2169 0.0018 1\n O O7 1 0.4390 0.2361 0.3210 1\n O O8 1 0.0956 0.2303 0.6887 1\n O O9 1 0.9044 0.7697 0.3113 1\n O O10 1 0.5610 0.7639 0.6790 1\n O O11 1 0.2261 0.7831 0.9982 1\n", "output": "data_image0\n_chemical_formula_structural Li4Co2O6\n_chemical_formula_sum \"Li4 Co2 O6\"\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3367 0.5021 0.1655 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li3 1.0000 0.6633 0.4979 0.8345 1.0000\n Li Li4 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.1560 0.9942 0.8214 1.0000\n Co Co2 1.0000 0.8440 0.0058 0.1786 1.0000\n O O1 1.0000 0.7739 0.2169 0.0018 1.0000\n O O2 1.0000 0.4903 0.2453 0.3428 1.0000\n O O3 1.0000 0.6704 0.9609 0.0491 1.0000\n O O4 1.0000 0.4383 0.8680 0.5447 1.0000\n O O5 1.0000 0.6184 0.5835 0.2509 1.0000\n O O6 1.0000 0.2261 0.7831 0.9982 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "08422926-8593-4429-bcbd-5a7b22c6526c", "mp_id": "mp-1174010", "action_prompt": "Rotate all surrounding atoms within 2.1886 angstrom of the center atom at index 5 by 153.1489 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 182.6547\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6035 0.1986 0.2026 1\n Li Li1 1 0.2009 0.3938 0.3995 1\n Li Li2 1 0.7991 0.6062 0.6005 1\n Li Li3 1 0.3965 0.8014 0.7974 1\n Li Li4 1 0.0000 0.0000 0.0000 1\n Li Li5 1 0.5000 0.0000 0.5000 1\n Mn Mn6 1 0.3041 0.6024 0.1030 1\n Mn Mn7 1 0.6959 0.3976 0.8970 1\n Co Co8 1 0.9107 0.8095 0.3104 1\n Co Co9 1 0.0893 0.1905 0.6896 1\n O O10 1 0.9659 0.8848 0.1610 1\n O O11 1 0.5586 0.0725 0.3471 1\n O O12 1 0.1540 0.2995 0.5645 1\n O O13 1 0.7624 0.4787 0.7510 1\n O O14 1 0.3735 0.6909 0.9546 1\n O O15 1 0.2376 0.5213 0.2490 1\n O O16 1 0.8460 0.7005 0.4355 1\n O O17 1 0.4414 0.9275 0.6529 1\n O O18 1 0.0341 0.1152 0.8390 1\n O O19 1 0.6265 0.3091 0.0454 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10\n_chemical_formula_sum \"Li6 Mn2 Co2 O10\"\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6035 0.1986 0.2026 1.0000\n Li Li2 1.0000 0.2009 0.3938 0.3995 1.0000\n Li Li3 1.0000 0.7991 0.6062 0.6005 1.0000\n Li Li4 1.0000 0.3965 0.8014 0.7974 1.0000\n Li Li5 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li6 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.3041 0.6024 0.1030 1.0000\n Mn Mn2 1.0000 0.6959 0.3976 0.8970 1.0000\n Co Co1 1.0000 0.9107 0.8095 0.3104 1.0000\n Co Co2 1.0000 0.0893 0.1905 0.6896 1.0000\n O O1 1.0000 0.9659 0.8848 0.1610 1.0000\n O O2 1.0000 0.8276 0.2052 0.6373 1.0000\n O O3 1.0000 0.8836 0.2206 0.3920 1.0000\n O O4 1.0000 0.7624 0.4787 0.7510 1.0000\n O O5 1.0000 0.3735 0.6909 0.9546 1.0000\n O O6 1.0000 0.2376 0.5213 0.2490 1.0000\n O O7 1.0000 0.8309 0.7600 0.5655 1.0000\n O O8 1.0000 0.8870 0.7753 0.3203 1.0000\n O O9 1.0000 0.0341 0.1152 0.8390 1.0000\n O O10 1.0000 0.6265 0.3091 0.0454 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7eeeb3a2-ddb2-42dc-b666-f599bd2cfd84", "mp_id": "mp-1174079", "action_prompt": "Rotate all surrounding atoms within 2.2712 angstrom of the center atom at index 12 by 131.5361 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 178.5420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2034 0.4966 0.8974 1\n Li Li1 1 0.7832 0.4930 0.0921 1\n Li Li2 1 0.4078 0.5002 0.2994 1\n Li Li3 1 0.0058 0.5089 0.5075 1\n Li Li4 1 0.5959 0.4987 0.7056 1\n Li Li5 1 0.4003 0.0018 0.8022 1\n Mn Mn6 1 0.0015 0.0035 0.9967 1\n Mn Mn7 1 0.2002 0.9985 0.4008 1\n Co Co8 1 0.5969 0.9995 0.1908 1\n Co Co9 1 0.8038 0.9980 0.6076 1\n O O10 1 0.9876 0.7671 0.7639 1\n O O11 1 0.6214 0.7749 0.9667 1\n O O12 1 0.1945 0.7815 0.1532 1\n O O13 1 0.8268 0.7684 0.3560 1\n O O14 1 0.4066 0.7791 0.5361 1\n O O15 1 0.3794 0.2319 0.0520 1\n O O16 1 0.0056 0.2210 0.2460 1\n O O17 1 0.5803 0.2221 0.4399 1\n O O18 1 0.1785 0.2257 0.6271 1\n O O19 1 0.8206 0.2296 0.8592 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10\n_chemical_formula_sum \"Li6 Mn2 Co2 O10\"\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8760 0.0327 0.8241 1.0000\n Li Li2 1.0000 0.4616 0.3805 0.8319 1.0000\n Li Li3 1.0000 0.0467 0.3504 0.9528 1.0000\n Li Li4 1.0000 0.0058 0.5089 0.5075 1.0000\n Li Li5 1.0000 0.5959 0.4987 0.7056 1.0000\n Li Li6 1.0000 0.4003 0.0018 0.8022 1.0000\n Mn Mn1 1.0000 0.0076 0.5066 0.8472 1.0000\n Mn Mn2 1.0000 0.5253 0.8562 0.0715 1.0000\n Co Co1 1.0000 0.9197 0.8916 0.9409 1.0000\n Co Co2 1.0000 0.8038 0.9980 0.6076 1.0000\n O O1 1.0000 0.9876 0.7671 0.7639 1.0000\n O O2 1.0000 0.6214 0.7749 0.9667 1.0000\n O O3 1.0000 0.1945 0.7815 0.1532 1.0000\n O O4 1.0000 0.8268 0.7684 0.3560 1.0000\n O O5 1.0000 0.4066 0.7791 0.5361 1.0000\n O O6 1.0000 0.3794 0.2319 0.0520 1.0000\n O O7 1.0000 0.0056 0.2210 0.2460 1.0000\n O O8 1.0000 0.5803 0.2221 0.4399 1.0000\n O O9 1.0000 0.1785 0.2257 0.6271 1.0000\n O O10 1.0000 0.8206 0.2296 0.8592 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8ea833f8-563b-416d-a684-edeef91dd28c", "mp_id": "mp-1174299", "action_prompt": "Rotate all surrounding atoms within 3.1722 angstrom of the center atom at index 22 by 80.0387 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Mn3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3O7\n_chemical_formula_sum 'Li8 Mn6 O14'\n_cell_volume 260.0495\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7115 0.7115 0.9306 1\n Li Li1 1 0.2885 0.2885 0.0694 1\n Li Li2 1 0.8653 0.8653 0.2090 1\n Li Li3 1 0.1347 0.1347 0.7910 1\n Li Li4 1 0.5731 0.5731 0.6430 1\n Li Li5 1 0.4269 0.4269 0.3570 1\n Li Li6 1 0.0000 0.0000 0.5000 1\n Li Li7 1 0.0000 0.0000 0.0000 1\n Mn Mn8 1 0.4364 0.4364 0.8630 1\n Mn Mn9 1 0.5636 0.5636 0.1370 1\n Mn Mn10 1 0.1406 0.1406 0.2821 1\n Mn Mn11 1 0.7129 0.7129 0.4281 1\n Mn Mn12 1 0.2871 0.2871 0.5719 1\n Mn Mn13 1 0.8594 0.8594 0.7179 1\n O O14 1 0.8630 0.8630 0.9547 1\n O O15 1 0.4428 0.4428 0.1114 1\n O O16 1 0.0050 0.0050 0.2366 1\n O O17 1 0.2992 0.2992 0.8181 1\n O O18 1 0.7195 0.7195 0.6687 1\n O O19 1 0.5739 0.5739 0.3797 1\n O O20 1 0.1446 0.1446 0.5256 1\n O O21 1 0.5572 0.5572 0.8886 1\n O O22 1 0.1370 0.1370 0.0453 1\n O O23 1 0.7008 0.7008 0.1819 1\n O O24 1 0.9950 0.9950 0.7634 1\n O O25 1 0.4261 0.4261 0.6203 1\n O O26 1 0.2805 0.2805 0.3313 1\n O O27 1 0.8554 0.8554 0.4744 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6O14\n_chemical_formula_sum \"Li8 Mn6 O14\"\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3626 0.6111 0.1489 1.0000\n Li Li2 1.0000 0.9220 0.2253 0.2069 1.0000\n Li Li3 1.0000 0.8653 0.8653 0.2090 1.0000\n Li Li4 1.0000 0.1347 0.1347 0.7910 1.0000\n Li Li5 1.0000 0.5731 0.5731 0.6430 1.0000\n Li Li6 1.0000 0.4269 0.4269 0.3570 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li8 1.0000 0.3895 0.0531 0.8846 1.0000\n Mn Mn1 1.0000 0.4364 0.4364 0.8630 1.0000\n Mn Mn2 1.0000 0.4727 0.3898 0.5151 1.0000\n Mn Mn3 1.0000 0.1406 0.1406 0.2821 1.0000\n Mn Mn4 1.0000 0.7129 0.7129 0.4281 1.0000\n Mn Mn5 1.0000 0.2871 0.2871 0.5719 1.0000\n Mn Mn6 1.0000 0.8594 0.8594 0.7179 1.0000\n O O1 1.0000 0.1476 0.6994 0.3105 1.0000\n O O2 1.0000 0.6599 0.3183 0.3823 1.0000\n O O3 1.0000 0.8006 0.0974 0.0357 1.0000\n O O4 1.0000 0.0637 0.3626 0.6801 1.0000\n O O5 1.0000 0.7195 0.7195 0.6687 1.0000\n O O6 1.0000 0.5739 0.5739 0.3797 1.0000\n O O7 1.0000 0.1446 0.1446 0.5256 1.0000\n O O8 1.0000 0.5572 0.5572 0.8886 1.0000\n O O9 1.0000 0.1370 0.1370 0.0453 1.0000\n O O10 1.0000 0.2210 0.4737 0.6757 1.0000\n O O11 1.0000 0.9950 0.9950 0.7634 1.0000\n O O12 1.0000 0.4261 0.4261 0.6203 1.0000\n O O13 1.0000 0.2805 0.2805 0.3313 1.0000\n O O14 1.0000 0.8554 0.8554 0.4744 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "797e8c84-1350-4f45-87be-e95c1dc7c57e", "mp_id": "mp-1174536", "action_prompt": "Rotate all surrounding atoms within 2.8049 angstrom of the center atom at index 16 by 76.0356 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 252.1932\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4286 0.1429 0.2143 1\n Li Li1 1 0.2890 0.4220 0.6443 1\n Li Li2 1 0.1440 0.7120 0.0692 1\n Li Li3 1 0.9994 0.0012 0.5157 1\n Li Li4 1 0.8577 0.2845 0.9128 1\n Li Li5 1 0.7132 0.5737 0.3593 1\n Li Li6 1 0.5682 0.8637 0.7842 1\n Li Li7 1 0.4286 0.1429 0.7143 1\n Mn Mn8 1 0.9985 0.0030 0.9882 1\n Mn Mn9 1 0.8586 0.2827 0.4404 1\n Co Co10 1 0.7152 0.5696 0.8568 1\n Co Co11 1 0.5706 0.8588 0.2846 1\n Co Co12 1 0.2865 0.4269 0.1440 1\n Co Co13 1 0.1420 0.7161 0.5718 1\n O O14 1 0.4363 0.1273 0.9706 1\n O O15 1 0.2933 0.4134 0.3945 1\n O O16 1 0.1494 0.7013 0.8216 1\n O O17 1 0.0049 0.9902 0.2365 1\n O O18 1 0.8562 0.2875 0.6567 1\n O O19 1 0.7195 0.5611 0.1075 1\n O O20 1 0.5740 0.8520 0.5321 1\n O O21 1 0.4208 0.1584 0.4580 1\n O O22 1 0.2832 0.4337 0.8964 1\n O O23 1 0.1377 0.7247 0.3211 1\n O O24 1 0.0009 0.9982 0.7719 1\n O O25 1 0.8523 0.2955 0.1921 1\n O O26 1 0.7078 0.5844 0.6070 1\n O O27 1 0.5638 0.8723 0.0341 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4286 0.1429 0.2143 1.0000\n Li Li2 1.0000 0.2890 0.4220 0.6443 1.0000\n Li Li3 1.0000 0.4431 0.1137 0.7770 1.0000\n Li Li4 1.0000 0.9994 0.0012 0.5157 1.0000\n Li Li5 1.0000 0.8577 0.2845 0.9128 1.0000\n Li Li6 1.0000 0.7132 0.5737 0.3593 1.0000\n Li Li7 1.0000 0.6282 0.7435 0.6176 1.0000\n Li Li8 1.0000 0.4286 0.1429 0.7143 1.0000\n Mn Mn1 1.0000 0.9985 0.0030 0.9882 1.0000\n Mn Mn2 1.0000 0.8586 0.2827 0.4404 1.0000\n Co Co1 1.0000 0.6645 0.6709 0.9872 1.0000\n Co Co2 1.0000 0.5706 0.8588 0.2846 1.0000\n Co Co3 1.0000 0.2865 0.4269 0.1440 1.0000\n Co Co4 1.0000 0.2444 0.5111 0.7928 1.0000\n O O1 1.0000 0.4363 0.1273 0.9706 1.0000\n O O2 1.0000 0.2933 0.4134 0.3945 1.0000\n O O3 1.0000 0.1494 0.7013 0.8216 1.0000\n O O4 1.0000 0.0049 0.9902 0.2365 1.0000\n O O5 1.0000 0.8562 0.2875 0.6567 1.0000\n O O6 1.0000 0.7195 0.5611 0.1075 1.0000\n O O7 1.0000 0.5740 0.8520 0.5321 1.0000\n O O8 1.0000 0.4208 0.1584 0.4580 1.0000\n O O9 1.0000 0.1789 0.6421 0.1584 1.0000\n O O10 1.0000 0.1377 0.7247 0.3211 1.0000\n O O11 1.0000 0.0009 0.9982 0.7719 1.0000\n O O12 1.0000 0.8523 0.2955 0.1921 1.0000\n O O13 1.0000 0.7596 0.4807 0.9584 1.0000\n O O14 1.0000 0.5638 0.8723 0.0341 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9bc80409-dd48-41ca-8099-f0e7ce2775eb", "mp_id": "mp-1174549", "action_prompt": "Rotate all surrounding atoms within 3.4245 angstrom of the center atom at index 16 by 284.8295 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 258.8905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7177 0.7177 0.9272 1\n Li Li1 1 0.1398 0.1398 0.7872 1\n Li Li2 1 0.5745 0.5745 0.6411 1\n Li Li3 1 0.0070 0.0070 0.4983 1\n Li Li4 1 0.4207 0.4207 0.3587 1\n Li Li5 1 0.8549 0.8549 0.2152 1\n Li Li6 1 0.2838 0.2838 0.0724 1\n Li Li7 1 0.7149 0.7149 0.4285 1\n Mn Mn8 1 0.0007 0.0007 0.0001 1\n Mn Mn9 1 0.8565 0.8565 0.7142 1\n Co Co10 1 0.4286 0.4286 0.8572 1\n Co Co11 1 0.2886 0.2886 0.5718 1\n Co Co12 1 0.1405 0.1405 0.2849 1\n Co Co13 1 0.5713 0.5713 0.1433 1\n O O14 1 0.3792 0.3792 0.9671 1\n O O15 1 0.7790 0.7790 0.8242 1\n O O16 1 0.2352 0.2352 0.6809 1\n O O17 1 0.6528 0.6528 0.5425 1\n O O18 1 0.0734 0.0734 0.3911 1\n O O19 1 0.5138 0.5138 0.2532 1\n O O20 1 0.9258 0.9258 0.1108 1\n O O21 1 0.0779 0.0779 0.8902 1\n O O22 1 0.4785 0.4785 0.7471 1\n O O23 1 0.9152 0.9152 0.6036 1\n O O24 1 0.3551 0.3551 0.4659 1\n O O25 1 0.7759 0.7759 0.3143 1\n O O26 1 0.2181 0.2181 0.1755 1\n O O27 1 0.6207 0.6207 0.0335 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7177 0.7177 0.9272 1.0000\n Li Li2 1.0000 0.1398 0.1398 0.7872 1.0000\n Li Li3 1.0000 0.4001 0.8409 0.6936 1.0000\n Li Li4 1.0000 0.0070 0.0070 0.4983 1.0000\n Li Li5 1.0000 0.4207 0.4207 0.3587 1.0000\n Li Li6 1.0000 0.8549 0.8549 0.2152 1.0000\n Li Li7 1.0000 0.2838 0.2838 0.0724 1.0000\n Li Li8 1.0000 0.7149 0.7149 0.4285 1.0000\n Mn Mn1 1.0000 0.0007 0.0007 0.0001 1.0000\n Mn Mn2 1.0000 0.3431 0.9370 0.7341 1.0000\n Co Co1 1.0000 0.4286 0.4286 0.8572 1.0000\n Co Co2 1.0000 0.2886 0.2886 0.5718 1.0000\n Co Co3 1.0000 0.1405 0.1405 0.2849 1.0000\n Co Co4 1.0000 0.5713 0.5713 0.1433 1.0000\n O O1 1.0000 0.3792 0.3792 0.9671 1.0000\n O O2 1.0000 0.7790 0.7790 0.8242 1.0000\n O O3 1.0000 0.2352 0.2352 0.6809 1.0000\n O O4 1.0000 0.6528 0.6528 0.5425 1.0000\n O O5 1.0000 0.0734 0.0734 0.3911 1.0000\n O O6 1.0000 0.5138 0.5138 0.2532 1.0000\n O O7 1.0000 0.9258 0.9258 0.1108 1.0000\n O O8 1.0000 0.0779 0.0779 0.8902 1.0000\n O O9 1.0000 0.0731 0.4130 0.7168 1.0000\n O O10 1.0000 0.5843 0.4163 0.7071 1.0000\n O O11 1.0000 0.3551 0.3551 0.4659 1.0000\n O O12 1.0000 0.7759 0.7759 0.3143 1.0000\n O O13 1.0000 0.2181 0.2181 0.1755 1.0000\n O O14 1.0000 0.6207 0.6207 0.0335 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2eace6e8-7331-4b87-a4d5-57b8e2093dd1", "mp_id": "mp-1174561", "action_prompt": "Rotate all surrounding atoms within 3.2571 angstrom of the center atom at index 18 by 243.4051 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 256.3945\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4299 0.1425 0.8559 1\n Li Li1 1 0.8520 0.2833 0.7132 1\n Li Li2 1 0.2856 0.4218 0.5720 1\n Li Li3 1 0.7144 0.5782 0.4280 1\n Li Li4 1 0.1480 0.7167 0.2868 1\n Li Li5 1 0.5701 0.8575 0.1441 1\n Li Li6 1 0.0000 0.0000 0.0000 1\n Li Li7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.7064 0.5724 0.9267 1\n Mn Mn9 1 0.2936 0.4276 0.0733 1\n Co Co10 1 0.1373 0.7145 0.7817 1\n Co Co11 1 0.5686 0.8641 0.6363 1\n Co Co12 1 0.4314 0.1359 0.3637 1\n Co Co13 1 0.8627 0.2855 0.2183 1\n O O14 1 0.0388 0.8447 0.8866 1\n O O15 1 0.5203 0.9763 0.7420 1\n O O16 1 0.9186 0.1166 0.6095 1\n O O17 1 0.3566 0.2814 0.4533 1\n O O18 1 0.7635 0.4068 0.3201 1\n O O19 1 0.2349 0.5546 0.1782 1\n O O20 1 0.6188 0.7011 0.0326 1\n O O21 1 0.7651 0.4454 0.8218 1\n O O22 1 0.2365 0.5932 0.6799 1\n O O23 1 0.6434 0.7186 0.5467 1\n O O24 1 0.0814 0.8834 0.3905 1\n O O25 1 0.4797 0.0237 0.2580 1\n O O26 1 0.9612 0.1553 0.1134 1\n O O27 1 0.3812 0.2989 0.9674 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4299 0.1425 0.8559 1.0000\n Li Li2 1.0000 0.8520 0.2833 0.7132 1.0000\n Li Li3 1.0000 0.2856 0.4218 0.5720 1.0000\n Li Li4 1.0000 0.1206 0.6155 0.2780 1.0000\n Li Li5 1.0000 0.0273 0.7240 0.2573 1.0000\n Li Li6 1.0000 0.5701 0.8575 0.1441 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li8 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.7064 0.5724 0.9267 1.0000\n Mn Mn2 1.0000 0.2936 0.4276 0.0733 1.0000\n Co Co1 1.0000 0.1373 0.7145 0.7817 1.0000\n Co Co2 1.0000 0.5686 0.8641 0.6363 1.0000\n Co Co3 1.0000 0.8531 0.1689 0.2310 1.0000\n Co Co4 1.0000 0.3217 0.2475 0.3710 1.0000\n O O1 1.0000 0.0388 0.8447 0.8866 1.0000\n O O2 1.0000 0.5203 0.9763 0.7420 1.0000\n O O3 1.0000 0.9186 0.1166 0.6095 1.0000\n O O4 1.0000 0.3326 0.3466 0.1908 1.0000\n O O5 1.0000 0.7635 0.4068 0.3201 1.0000\n O O6 1.0000 0.6513 0.5227 0.3064 1.0000\n O O7 1.0000 0.6188 0.7011 0.0326 1.0000\n O O8 1.0000 0.7651 0.4454 0.8218 1.0000\n O O9 1.0000 0.2365 0.5932 0.6799 1.0000\n O O10 1.0000 0.6434 0.7186 0.5467 1.0000\n O O11 1.0000 0.4170 0.9274 0.2138 1.0000\n O O12 1.0000 0.4491 0.0192 0.2761 1.0000\n O O13 1.0000 0.9612 0.1553 0.1134 1.0000\n O O14 1.0000 0.3812 0.2989 0.9674 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ffd6c121-1bd2-4f76-be51-e630fa2211f9", "mp_id": "mp-1174631", "action_prompt": "Rotate all surrounding atoms within 3.7395 angstrom of the center atom at index 4 by 288.2375 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 250.4507\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5082 0.2140 0.0780 1\n Li Li1 1 0.5059 0.4856 0.4935 1\n Li Li2 1 0.5014 0.6453 0.2156 1\n Li Li3 1 0.5024 0.9274 0.6439 1\n Li Li4 1 0.5008 0.0752 0.3647 1\n Li Li5 1 0.4856 0.3542 0.7739 1\n Li Li6 1 0.4979 0.7893 0.9309 1\n Li Li7 1 0.9950 0.2851 0.4281 1\n Mn Mn8 1 0.0040 0.0031 0.0051 1\n Mn Mn9 1 0.9994 0.4281 0.1438 1\n Co Co10 1 0.9983 0.5720 0.8569 1\n Co Co11 1 0.0117 0.8733 0.2968 1\n Co Co12 1 0.9873 0.1490 0.7033 1\n Co Co13 1 0.0006 0.7061 0.5680 1\n O O14 1 0.2164 0.9725 0.8221 1\n O O15 1 0.2235 0.2450 0.2275 1\n O O16 1 0.2194 0.4002 0.9613 1\n O O17 1 0.2313 0.6573 0.3766 1\n O O18 1 0.2376 0.8396 0.1090 1\n O O19 1 0.2399 0.0893 0.5317 1\n O O20 1 0.2204 0.5486 0.6896 1\n O O21 1 0.7713 0.4683 0.3113 1\n O O22 1 0.7800 0.7600 0.7701 1\n O O23 1 0.7695 0.8867 0.4686 1\n O O24 1 0.7774 0.1855 0.9134 1\n O O25 1 0.7524 0.3117 0.6114 1\n O O26 1 0.7892 0.6037 0.0393 1\n O O27 1 0.7731 0.0239 0.1656 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5356 0.7507 0.9710 1.0000\n Li Li2 1.0000 0.3298 0.1258 0.0083 1.0000\n Li Li3 1.0000 0.3432 0.8064 0.5986 1.0000\n Li Li4 1.0000 0.1337 0.1926 0.6345 1.0000\n Li Li5 1.0000 0.5008 0.0752 0.3647 1.0000\n Li Li6 1.0000 0.2812 0.4423 0.3884 1.0000\n Li Li7 1.0000 0.1014 0.5172 0.0276 1.0000\n Li Li8 1.0000 0.9057 0.0985 0.1804 1.0000\n Mn Mn1 1.0000 0.1237 0.7177 0.1486 1.0000\n Mn Mn2 1.0000 0.9994 0.4281 0.1438 1.0000\n Co Co1 1.0000 0.9983 0.5720 0.8569 1.0000\n Co Co2 1.0000 0.7532 0.8446 0.4086 1.0000\n Co Co3 1.0000 0.8725 0.4104 0.5614 1.0000\n Co Co4 1.0000 0.0006 0.7061 0.5680 1.0000\n O O1 1.0000 0.7851 0.3679 0.7311 1.0000\n O O2 1.0000 0.2008 0.8991 0.0597 1.0000\n O O3 1.0000 0.2194 0.4002 0.9613 1.0000\n O O4 1.0000 0.0266 0.9705 0.7181 1.0000\n O O5 1.0000 0.0402 0.6572 0.2914 1.0000\n O O6 1.0000 0.1910 0.2450 0.4868 1.0000\n O O7 1.0000 0.9708 0.3160 0.0995 1.0000\n O O8 1.0000 0.6492 0.9410 0.8773 1.0000\n O O9 1.0000 0.7800 0.7600 0.7701 1.0000\n O O10 1.0000 0.4611 0.0196 0.5355 1.0000\n O O11 1.0000 0.5947 0.6204 0.6939 1.0000\n O O12 1.0000 0.6055 0.2828 0.3020 1.0000\n O O13 1.0000 0.6919 0.6324 0.4997 1.0000\n O O14 1.0000 0.8433 0.8795 0.2579 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0678bea7-ac61-4431-b4ca-77dd4e5eb54f", "mp_id": "mp-1174708", "action_prompt": "Rotate all surrounding atoms within 2.1593 angstrom of the center atom at index 16 by 285.4050 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 215.3891\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5081 0.0871 0.8147 1\n Li Li1 1 0.5053 0.5820 0.8238 1\n Li Li2 1 0.5013 0.2528 0.5066 1\n Li Li3 1 0.5069 0.7532 0.5024 1\n Li Li4 1 0.4910 0.4139 0.1764 1\n Li Li5 1 0.4917 0.9141 0.1733 1\n Li Li6 1 0.9990 0.1668 0.6667 1\n Mn Mn7 1 0.0022 0.0002 0.9971 1\n Mn Mn8 1 0.9969 0.4947 0.9968 1\n Co Co9 1 0.9959 0.6571 0.6602 1\n Co Co10 1 0.9935 0.3278 0.3448 1\n Co Co11 1 0.0126 0.8438 0.3511 1\n O O12 1 0.2235 0.7845 0.9256 1\n O O13 1 0.2222 0.2869 0.9293 1\n O O14 1 0.2411 0.9507 0.5698 1\n O O15 1 0.2340 0.4723 0.5837 1\n O O16 1 0.2245 0.1143 0.2368 1\n O O17 1 0.2127 0.6031 0.2385 1\n O O18 1 0.7704 0.3892 0.7663 1\n O O19 1 0.7845 0.8745 0.7630 1\n O O20 1 0.7573 0.5495 0.4177 1\n O O21 1 0.7614 0.0533 0.4032 1\n O O22 1 0.7866 0.7174 0.0818 1\n O O23 1 0.7774 0.2107 0.0704 1\n", "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12\n_chemical_formula_sum \"Li7 Mn2 Co3 O12\"\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5081 0.0871 0.8147 1.0000\n Li Li2 1.0000 0.5053 0.5820 0.8238 1.0000\n Li Li3 1.0000 0.5013 0.2528 0.5066 1.0000\n Li Li4 1.0000 0.5069 0.7532 0.5024 1.0000\n Li Li5 1.0000 0.9993 0.3403 0.1764 1.0000\n Li Li6 1.0000 0.4278 0.3335 0.1733 1.0000\n Li Li7 1.0000 0.9990 0.1668 0.6667 1.0000\n Mn Mn1 1.0000 0.6002 0.9866 0.9971 1.0000\n Mn Mn2 1.0000 0.9969 0.4947 0.9968 1.0000\n Co Co1 1.0000 0.9959 0.6571 0.6602 1.0000\n Co Co2 1.0000 0.4528 0.8006 0.3448 1.0000\n Co Co3 1.0000 0.3324 0.9266 0.3511 1.0000\n O O1 1.0000 0.2235 0.7845 0.9256 1.0000\n O O2 1.0000 0.2222 0.2869 0.9293 1.0000\n O O3 1.0000 0.2411 0.9507 0.5698 1.0000\n O O4 1.0000 0.2340 0.4723 0.5837 1.0000\n O O5 1.0000 0.2245 0.1143 0.2368 1.0000\n O O6 1.0000 0.2127 0.6031 0.2385 1.0000\n O O7 1.0000 0.7704 0.3892 0.7663 1.0000\n O O8 1.0000 0.7845 0.8745 0.7630 1.0000\n O O9 1.0000 0.7573 0.5495 0.4177 1.0000\n O O10 1.0000 0.7614 0.0533 0.4032 1.0000\n O O11 1.0000 0.7866 0.7174 0.0818 1.0000\n O O12 1.0000 0.7774 0.2107 0.0704 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78e7ed5a-cff7-46fe-9ed5-b2b7664ddbd4", "mp_id": "mp-1175060", "action_prompt": "Rotate all surrounding atoms within 3.8341 angstrom of the center atom at index 23 by 69.8410 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 212.9071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0013 0.0033 0.2512 1\n Li Li1 1 0.3279 0.6639 0.5854 1\n Li Li2 1 0.6628 0.3298 0.4197 1\n Li Li3 1 0.0025 0.9963 0.7493 1\n Li Li4 1 0.6752 0.3476 0.9140 1\n Li Li5 1 0.3322 0.6603 0.0768 1\n Li Li6 1 0.3241 0.6605 0.8364 1\n Mn Mn7 1 0.9890 0.9891 0.9964 1\n Mn Mn8 1 0.3419 0.6675 0.3324 1\n Co Co9 1 0.6696 0.3490 0.6745 1\n Co Co10 1 0.9981 0.0038 0.5023 1\n Co Co11 1 0.6749 0.3326 0.1645 1\n O O12 1 0.5153 0.0149 0.1143 1\n O O13 1 0.8169 0.6816 0.4555 1\n O O14 1 0.1925 0.3415 0.2777 1\n O O15 1 0.4827 0.0211 0.6210 1\n O O16 1 0.1376 0.3287 0.7826 1\n O O17 1 0.8374 0.6889 0.9635 1\n O O18 1 0.5244 0.9916 0.3785 1\n O O19 1 0.8207 0.6375 0.7010 1\n O O20 1 0.1788 0.3150 0.5448 1\n O O21 1 0.4811 0.0026 0.8911 1\n O O22 1 0.1517 0.3200 0.0547 1\n O O23 1 0.8614 0.6528 0.2122 1\n", "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12\n_chemical_formula_sum \"Li7 Mn2 Co3 O12\"\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3514 0.6795 0.2512 1.0000\n Li Li2 1.0000 0.3279 0.6639 0.5854 1.0000\n Li Li3 1.0000 0.0154 0.6373 0.4197 1.0000\n Li Li4 1.0000 0.0025 0.9963 0.7493 1.0000\n Li Li5 1.0000 0.7291 0.8302 0.9140 1.0000\n Li Li6 1.0000 0.8995 0.8376 0.0768 1.0000\n Li Li7 1.0000 0.3241 0.6605 0.8364 1.0000\n Mn Mn1 1.0000 0.0728 0.0848 0.9964 1.0000\n Mn Mn2 1.0000 0.7474 0.9347 0.3324 1.0000\n Co Co1 1.0000 0.6696 0.3490 0.6745 1.0000\n Co Co2 1.0000 0.3133 0.3383 0.5023 1.0000\n Co Co3 1.0000 0.1913 0.5363 0.1645 1.0000\n O O1 1.0000 0.5314 0.4085 0.1143 1.0000\n O O2 1.0000 0.7563 0.7812 0.4555 1.0000\n O O3 1.0000 0.0743 0.7961 0.2777 1.0000\n O O4 1.0000 0.4827 0.0211 0.6210 1.0000\n O O5 1.0000 0.1376 0.3287 0.7826 1.0000\n O O6 1.0000 0.4396 0.9699 0.9635 1.0000\n O O7 1.0000 0.4263 0.0546 0.3785 1.0000\n O O8 1.0000 0.8207 0.6375 0.7010 1.0000\n O O9 1.0000 0.1788 0.3150 0.5448 1.0000\n O O10 1.0000 0.4811 0.0026 0.8911 1.0000\n O O11 1.0000 0.1705 0.7169 0.0547 1.0000\n O O12 1.0000 0.8614 0.6528 0.2122 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "54b45d28-93f6-4411-bff6-c8102adc63c0", "mp_id": "mp-1175670", "action_prompt": "Rotate all surrounding atoms within 2.2065 angstrom of the center atom at index 22 by 58.7567 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 285.9910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5013 0.9381 0.1842 1\n Li Li1 1 0.5052 0.5624 0.3041 1\n Li Li2 1 0.5002 0.8124 0.5658 1\n Li Li3 1 0.4979 0.4411 0.6848 1\n Li Li4 1 0.4972 0.6802 0.9454 1\n Li Li5 1 0.4912 0.3196 0.0624 1\n Li Li6 1 0.4972 0.1885 0.4364 1\n Li Li7 1 0.5070 0.0573 0.8149 1\n Li Li8 1 0.0001 0.6242 0.1242 1\n Mn Mn9 1 0.0109 0.9959 0.9998 1\n Mn Mn10 1 0.9940 0.5010 0.4981 1\n Co Co11 1 0.9923 0.2622 0.2467 1\n Co Co12 1 0.0002 0.8734 0.3710 1\n Co Co13 1 0.0007 0.1237 0.6237 1\n Co Co14 1 0.9971 0.7493 0.7578 1\n Co Co15 1 0.0007 0.3837 0.8801 1\n O O16 1 0.2281 0.1577 0.0302 1\n O O17 1 0.2317 0.8020 0.1522 1\n O O18 1 0.2192 0.0332 0.4158 1\n O O19 1 0.2195 0.6543 0.5361 1\n O O20 1 0.2412 0.9039 0.7965 1\n O O21 1 0.2392 0.5220 0.8966 1\n O O22 1 0.2234 0.4033 0.2950 1\n O O23 1 0.2115 0.2893 0.6454 1\n O O24 1 0.7751 0.7146 0.3603 1\n O O25 1 0.7607 0.3550 0.4644 1\n O O26 1 0.7705 0.5860 0.7114 1\n O O27 1 0.7942 0.2028 0.8419 1\n O O28 1 0.7574 0.4558 0.0906 1\n O O29 1 0.7762 0.0873 0.2078 1\n O O30 1 0.7777 0.9717 0.5968 1\n O O31 1 0.7813 0.8481 0.9598 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5013 0.9381 0.1842 1.0000\n Li Li2 1.0000 0.2971 0.5417 0.5036 1.0000\n Li Li3 1.0000 0.5002 0.8124 0.5658 1.0000\n Li Li4 1.0000 0.4979 0.4411 0.6848 1.0000\n Li Li5 1.0000 0.4972 0.6802 0.9454 1.0000\n Li Li6 1.0000 0.6718 0.2968 0.2821 1.0000\n Li Li7 1.0000 0.2154 0.1839 0.4809 1.0000\n Li Li8 1.0000 0.5070 0.0573 0.8149 1.0000\n Li Li9 1.0000 0.2913 0.6245 0.1214 1.0000\n Mn Mn1 1.0000 0.0109 0.9959 0.9998 1.0000\n Mn Mn2 1.0000 0.2767 0.4609 0.8853 1.0000\n Co Co1 1.0000 0.6687 0.2186 0.6658 1.0000\n Co Co2 1.0000 0.0002 0.8734 0.3710 1.0000\n Co Co3 1.0000 0.0007 0.1237 0.6237 1.0000\n Co Co4 1.0000 0.9971 0.7493 0.7578 1.0000\n Co Co5 1.0000 0.0007 0.3837 0.8801 1.0000\n O O1 1.0000 0.2281 0.1577 0.0302 1.0000\n O O2 1.0000 0.2317 0.8020 0.1522 1.0000\n O O3 1.0000 0.2192 0.0332 0.4158 1.0000\n O O4 1.0000 0.2195 0.6543 0.5361 1.0000\n O O5 1.0000 0.2412 0.9039 0.7965 1.0000\n O O6 1.0000 0.2392 0.5220 0.8966 1.0000\n O O7 1.0000 0.2234 0.4033 0.2950 1.0000\n O O8 1.0000 0.2115 0.2893 0.6454 1.0000\n O O9 1.0000 0.7751 0.7146 0.3603 1.0000\n O O10 1.0000 0.7607 0.3550 0.4644 1.0000\n O O11 1.0000 0.7705 0.5860 0.7114 1.0000\n O O12 1.0000 0.7942 0.2028 0.8419 1.0000\n O O13 1.0000 0.7574 0.4558 0.0906 1.0000\n O O14 1.0000 0.7762 0.0873 0.2078 1.0000\n O O15 1.0000 0.7777 0.9717 0.5968 1.0000\n O O16 1.0000 0.7813 0.8481 0.9598 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ecb733f5-3706-47d5-a8fc-f2967290fb08", "mp_id": "mp-1175676", "action_prompt": "Rotate all surrounding atoms within 3.8671 angstrom of the center atom at index 20 by 237.6601 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 286.9767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2465 0.9989 0.2588 1\n Li Li1 1 0.2632 0.2530 0.7310 1\n Li Li2 1 0.2602 0.5059 0.2615 1\n Li Li3 1 0.7425 0.2577 0.2669 1\n Li Li4 1 0.7398 0.4941 0.7385 1\n Li Li5 1 0.7368 0.7470 0.2690 1\n Li Li6 1 0.2575 0.7423 0.7331 1\n Li Li7 1 0.7535 0.0011 0.7412 1\n Li Li8 1 0.5000 0.5000 0.5000 1\n Mn Mn9 1 0.0000 0.0000 0.0000 1\n Mn Mn10 1 0.0000 0.5000 0.0000 1\n Co Co11 1 0.9819 0.2597 0.5033 1\n Co Co12 1 0.0181 0.7403 0.4967 1\n Co Co13 1 0.4998 0.7518 0.0012 1\n Co Co14 1 0.5000 0.0000 0.5000 1\n Co Co15 1 0.5002 0.2482 0.9988 1\n O O16 1 0.1454 0.7687 0.1122 1\n O O17 1 0.1365 0.0025 0.6158 1\n O O18 1 0.1295 0.2433 0.1046 1\n O O19 1 0.6329 0.9940 0.1045 1\n O O20 1 0.6377 0.2457 0.6200 1\n O O21 1 0.6218 0.4899 0.1061 1\n O O22 1 0.1020 0.5085 0.6243 1\n O O23 1 0.6232 0.7756 0.6107 1\n O O24 1 0.3768 0.2244 0.3893 1\n O O25 1 0.3782 0.5101 0.8939 1\n O O26 1 0.3623 0.7543 0.3800 1\n O O27 1 0.8980 0.4915 0.3757 1\n O O28 1 0.8705 0.7567 0.8954 1\n O O29 1 0.8635 0.9975 0.3842 1\n O O30 1 0.3671 0.0060 0.8955 1\n O O31 1 0.8546 0.2313 0.8878 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2465 0.9989 0.2588 1.0000\n Li Li2 1.0000 0.3155 0.3982 0.5543 1.0000\n Li Li3 1.0000 0.2602 0.5059 0.2615 1.0000\n Li Li4 1.0000 0.5840 0.7432 0.8110 1.0000\n Li Li5 1.0000 0.8499 0.2853 0.4276 1.0000\n Li Li6 1.0000 0.7368 0.7470 0.2690 1.0000\n Li Li7 1.0000 0.4212 0.1507 0.3045 1.0000\n Li Li8 1.0000 0.7536 0.5413 0.6766 1.0000\n Li Li9 1.0000 0.5026 0.9470 0.5577 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.9317 0.0746 0.6780 1.0000\n Co Co2 1.0000 0.0735 0.8194 0.4375 1.0000\n Co Co3 1.0000 0.4998 0.7518 0.0012 1.0000\n Co Co4 1.0000 0.3898 0.2028 0.8118 1.0000\n Co Co5 1.0000 0.6736 0.7770 0.4073 1.0000\n O O1 1.0000 0.1454 0.7687 0.1122 1.0000\n O O2 1.0000 0.0797 0.3643 0.7459 1.0000\n O O3 1.0000 0.1295 0.2433 0.1046 1.0000\n O O4 1.0000 0.6329 0.9940 0.1045 1.0000\n O O5 1.0000 0.6377 0.2457 0.6200 1.0000\n O O6 1.0000 0.6218 0.4899 0.1061 1.0000\n O O7 1.0000 0.1633 0.1174 0.4841 1.0000\n O O8 1.0000 0.7385 0.9615 0.3559 1.0000\n O O9 1.0000 0.2667 0.9324 0.7596 1.0000\n O O10 1.0000 0.5629 0.4956 0.3328 1.0000\n O O11 1.0000 0.3623 0.7543 0.3800 1.0000\n O O12 1.0000 0.8419 0.7766 0.6314 1.0000\n O O13 1.0000 0.8705 0.7567 0.8954 1.0000\n O O14 1.0000 0.9255 0.5296 0.3696 1.0000\n O O15 1.0000 0.4387 0.7558 0.5880 1.0000\n O O16 1.0000 0.9737 0.6297 0.4778 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "efdee52b-66a3-43ba-a2e5-a0e9e927c599", "mp_id": "mp-1175716", "action_prompt": "Rotate all surrounding atoms within 3.9535 angstrom of the center atom at index 19 by 48.7160 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.2925\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2515 0.5033 0.2504 1\n Li Li1 1 0.3785 0.1227 0.4970 1\n Li Li2 1 0.4967 0.7485 0.7496 1\n Li Li3 1 0.6225 0.3775 0.0000 1\n Li Li4 1 0.7517 0.0042 0.2532 1\n Li Li5 1 0.8773 0.6215 0.5030 1\n Li Li6 1 0.9958 0.2483 0.7468 1\n Li Li7 1 0.1211 0.8789 0.0000 1\n Li Li8 1 0.8724 0.1276 0.5000 1\n Mn Mn9 1 0.0038 0.7497 0.7520 1\n Mn Mn10 1 0.2503 0.9962 0.2480 1\n Co Co11 1 0.1268 0.3720 0.0031 1\n Co Co12 1 0.3731 0.6269 0.5000 1\n Co Co13 1 0.5078 0.2507 0.7418 1\n Co Co14 1 0.6280 0.8732 0.9969 1\n Co Co15 1 0.7493 0.4922 0.2582 1\n O O16 1 0.2937 0.5704 0.8791 1\n O O17 1 0.4339 0.1798 0.1108 1\n O O18 1 0.5580 0.8097 0.3514 1\n O O19 1 0.6657 0.4546 0.5987 1\n O O20 1 0.8088 0.0526 0.8711 1\n O O21 1 0.9408 0.6893 0.0965 1\n O O22 1 0.0712 0.2971 0.3629 1\n O O23 1 0.2016 0.9269 0.5808 1\n O O24 1 0.1903 0.4420 0.6486 1\n O O25 1 0.3107 0.0592 0.9035 1\n O O26 1 0.4296 0.7063 0.1209 1\n O O27 1 0.5454 0.3343 0.4013 1\n O O28 1 0.7029 0.9288 0.6371 1\n O O29 1 0.8202 0.5661 0.8892 1\n O O30 1 0.9474 0.1912 0.1289 1\n O O31 1 0.0731 0.7984 0.4192 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2515 0.5033 0.2504 1.0000\n Li Li2 1.0000 0.3785 0.1227 0.4970 1.0000\n Li Li3 1.0000 0.5071 0.7628 0.4528 1.0000\n Li Li4 1.0000 0.9275 0.9870 0.2869 1.0000\n Li Li5 1.0000 0.7517 0.0042 0.2532 1.0000\n Li Li6 1.0000 0.9831 0.5042 0.4023 1.0000\n Li Li7 1.0000 0.8486 0.4140 0.8602 1.0000\n Li Li8 1.0000 0.5858 0.3347 0.8768 1.0000\n Li Li9 1.0000 0.8226 0.1596 0.8044 1.0000\n Mn Mn1 1.0000 0.0038 0.7497 0.7520 1.0000\n Mn Mn2 1.0000 0.6157 0.5877 0.9361 1.0000\n Co Co1 1.0000 0.1268 0.3720 0.0031 1.0000\n Co Co2 1.0000 0.4823 0.5058 0.3960 1.0000\n Co Co3 1.0000 0.3641 0.4122 0.8551 1.0000\n Co Co4 1.0000 0.6280 0.8732 0.9969 1.0000\n Co Co5 1.0000 0.9487 0.2451 0.3548 1.0000\n O O1 1.0000 0.1762 0.7289 0.6795 1.0000\n O O2 1.0000 0.4339 0.1798 0.1108 1.0000\n O O3 1.0000 0.8072 0.5298 0.1534 1.0000\n O O4 1.0000 0.6657 0.4546 0.5987 1.0000\n O O5 1.0000 0.5309 0.3643 0.0981 1.0000\n O O6 1.0000 0.9408 0.6893 0.0965 1.0000\n O O7 1.0000 0.1509 0.1823 0.5799 1.0000\n O O8 1.0000 0.3618 0.7698 0.2012 1.0000\n O O9 1.0000 0.1903 0.4420 0.6486 1.0000\n O O10 1.0000 0.3107 0.0592 0.9035 1.0000\n O O11 1.0000 0.7727 0.2987 0.0937 1.0000\n O O12 1.0000 0.6157 0.2347 0.5736 1.0000\n O O13 1.0000 0.7029 0.9288 0.6371 1.0000\n O O14 1.0000 0.6957 0.7329 0.6894 1.0000\n O O15 1.0000 0.1222 0.9470 0.5200 1.0000\n O O16 1.0000 0.2813 0.5688 0.2051 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ef2b6ab6-d64e-4697-b640-7511c21c1212", "mp_id": "mp-1176074", "action_prompt": "Rotate all surrounding atoms within 3.2067 angstrom of the center atom at index 17 by 250.0543 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.1042\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.6824 0.1247 1\n Li Li1 1 0.4410 0.1910 0.1288 1\n Li Li2 1 0.3161 0.5595 0.3726 1\n Li Li3 1 0.8180 0.0621 0.3734 1\n Li Li4 1 0.6817 0.4384 0.6267 1\n Li Li5 1 0.1830 0.9385 0.6273 1\n Li Li6 1 0.0649 0.3175 0.8757 1\n Li Li7 1 0.5596 0.8090 0.8713 1\n Li Li8 1 0.4995 0.4992 0.0007 1\n Mn Mn9 1 0.0009 0.0001 0.9997 1\n Mn Mn10 1 0.7483 0.7499 0.5018 1\n Co Co11 1 0.3754 0.8735 0.2501 1\n Co Co12 1 0.8783 0.3815 0.2411 1\n Co Co13 1 0.2561 0.2487 0.4984 1\n Co Co14 1 0.1104 0.6185 0.7613 1\n Co Co15 1 0.6339 0.1273 0.7473 1\n O O16 1 0.4361 0.8485 0.0680 1\n O O17 1 0.9535 0.3425 0.0837 1\n O O18 1 0.8138 0.7277 0.3165 1\n O O19 1 0.3081 0.2275 0.3179 1\n O O20 1 0.1842 0.5996 0.5749 1\n O O21 1 0.7363 0.1027 0.5678 1\n O O22 1 0.5687 0.4806 0.8090 1\n O O23 1 0.0691 0.9810 0.8134 1\n O O24 1 0.4224 0.5187 0.1915 1\n O O25 1 0.9355 0.0201 0.1854 1\n O O26 1 0.7738 0.3977 0.4259 1\n O O27 1 0.3125 0.9014 0.4311 1\n O O28 1 0.1954 0.2736 0.6806 1\n O O29 1 0.6791 0.7717 0.6850 1\n O O30 1 0.5627 0.1529 0.9302 1\n O O31 1 0.0464 0.6564 0.9181 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.6824 0.1247 1.0000\n Li Li2 1.0000 0.4861 0.3909 0.9364 1.0000\n Li Li3 1.0000 0.3161 0.5595 0.3726 1.0000\n Li Li4 1.0000 0.8180 0.0621 0.3734 1.0000\n Li Li5 1.0000 0.6817 0.4384 0.6267 1.0000\n Li Li6 1.0000 0.1830 0.9385 0.6273 1.0000\n Li Li7 1.0000 0.5646 0.5597 0.0101 1.0000\n Li Li8 1.0000 0.5596 0.8090 0.8713 1.0000\n Li Li9 1.0000 0.4302 0.3290 0.2382 1.0000\n Mn Mn1 1.0000 0.0009 0.0001 0.9997 1.0000\n Mn Mn2 1.0000 0.7483 0.7499 0.5018 1.0000\n Co Co1 1.0000 0.3754 0.8735 0.2501 1.0000\n Co Co2 1.0000 0.9728 0.1597 0.1110 1.0000\n Co Co3 1.0000 0.2561 0.2487 0.4984 1.0000\n Co Co4 1.0000 0.1104 0.6185 0.7613 1.0000\n Co Co5 1.0000 0.6339 0.1273 0.7473 1.0000\n O O1 1.0000 0.4361 0.8485 0.0680 1.0000\n O O2 1.0000 0.9535 0.3425 0.0837 1.0000\n O O3 1.0000 0.8138 0.7277 0.3165 1.0000\n O O4 1.0000 0.4677 0.1777 0.9593 1.0000\n O O5 1.0000 0.1842 0.5996 0.5749 1.0000\n O O6 1.0000 0.7363 0.1027 0.5678 1.0000\n O O7 1.0000 0.0086 0.5258 0.1699 1.0000\n O O8 1.0000 0.0691 0.9810 0.8134 1.0000\n O O9 1.0000 0.4706 0.1246 0.2449 1.0000\n O O10 1.0000 0.0349 0.4397 0.7699 1.0000\n O O11 1.0000 0.7738 0.3977 0.4259 1.0000\n O O12 1.0000 0.3125 0.9014 0.4311 1.0000\n O O13 1.0000 0.1954 0.2736 0.6806 1.0000\n O O14 1.0000 0.6791 0.7717 0.6850 1.0000\n O O15 1.0000 0.1148 0.6067 0.8497 1.0000\n O O16 1.0000 0.5353 0.3069 0.3306 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f9300ae3-6bad-470f-8bba-928f5daf641e", "mp_id": "mp-1176243", "action_prompt": "Rotate all surrounding atoms within 2.1206 angstrom of the center atom at index 19 by 139.8657 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.0457\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2584 0.8659 0.7298 1\n Li Li1 1 0.2558 0.3938 0.2640 1\n Li Li2 1 0.7515 0.6191 0.7339 1\n Li Li3 1 0.7558 0.1376 0.2644 1\n Li Li4 1 0.2463 0.3556 0.7341 1\n Li Li5 1 0.2584 0.8767 0.2660 1\n Li Li6 1 0.7420 0.1146 0.7369 1\n Li Li7 1 0.7382 0.6380 0.2701 1\n Li Li8 1 0.5015 0.7483 0.5012 1\n Mn Mn9 1 0.0007 0.0024 0.9997 1\n Mn Mn10 1 0.5017 0.7492 0.0017 1\n Co Co11 1 0.0059 0.5051 0.5015 1\n Co Co12 1 0.4948 0.2521 0.5010 1\n Co Co13 1 0.0017 0.4980 0.0002 1\n Co Co14 1 0.9862 0.9911 0.4966 1\n Co Co15 1 0.4982 0.2464 0.9982 1\n O O16 1 0.1394 0.1817 0.8864 1\n O O17 1 0.1051 0.6803 0.3858 1\n O O18 1 0.6426 0.9243 0.8847 1\n O O19 1 0.6449 0.4318 0.3898 1\n O O20 1 0.1248 0.7086 0.8978 1\n O O21 1 0.1222 0.2157 0.3872 1\n O O22 1 0.6444 0.4218 0.8884 1\n O O23 1 0.6371 0.9471 0.3812 1\n O O24 1 0.3470 0.5492 0.6137 1\n O O25 1 0.3557 0.0821 0.1138 1\n O O26 1 0.8795 0.3173 0.6144 1\n O O27 1 0.8680 0.8241 0.1147 1\n O O28 1 0.3689 0.0708 0.6127 1\n O O29 1 0.3592 0.5686 0.1145 1\n O O30 1 0.8945 0.7909 0.6133 1\n O O31 1 0.8694 0.2917 0.1022 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2584 0.8659 0.7298 1.0000\n Li Li2 1.0000 0.8395 0.1716 0.2640 1.0000\n Li Li3 1.0000 0.7515 0.6191 0.7339 1.0000\n Li Li4 1.0000 0.6649 0.6480 0.2644 1.0000\n Li Li5 1.0000 0.2463 0.3556 0.7341 1.0000\n Li Li6 1.0000 0.2584 0.8767 0.2660 1.0000\n Li Li7 1.0000 0.7420 0.1146 0.7369 1.0000\n Li Li8 1.0000 0.3033 0.2467 0.2701 1.0000\n Li Li9 1.0000 0.5015 0.7483 0.5012 1.0000\n Mn Mn1 1.0000 0.0007 0.0024 0.9997 1.0000\n Mn Mn2 1.0000 0.5017 0.7492 0.0017 1.0000\n Co Co1 1.0000 0.1698 0.0923 0.5015 1.0000\n Co Co2 1.0000 0.0002 0.5596 0.5010 1.0000\n Co Co3 1.0000 0.0017 0.4980 0.0002 1.0000\n Co Co4 1.0000 0.9862 0.9911 0.4966 1.0000\n Co Co5 1.0000 0.4982 0.2464 0.9982 1.0000\n O O1 1.0000 0.1394 0.1817 0.8864 1.0000\n O O2 1.0000 0.1051 0.6803 0.3858 1.0000\n O O3 1.0000 0.6426 0.9243 0.8847 1.0000\n O O4 1.0000 0.6449 0.4318 0.3898 1.0000\n O O5 1.0000 0.1248 0.7086 0.8978 1.0000\n O O6 1.0000 0.1222 0.2157 0.3872 1.0000\n O O7 1.0000 0.6444 0.4218 0.8884 1.0000\n O O8 1.0000 0.6371 0.9471 0.3812 1.0000\n O O9 1.0000 0.3470 0.5492 0.6137 1.0000\n O O10 1.0000 0.3557 0.0821 0.1138 1.0000\n O O11 1.0000 0.8795 0.3173 0.6144 1.0000\n O O12 1.0000 0.8680 0.8241 0.1147 1.0000\n O O13 1.0000 0.3689 0.0708 0.6127 1.0000\n O O14 1.0000 0.3592 0.5686 0.1145 1.0000\n O O15 1.0000 0.8945 0.7909 0.6133 1.0000\n O O16 1.0000 0.8694 0.2917 0.1022 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7cd0cf3d-16fc-4f30-962a-dff885806741", "mp_id": "mp-1176471", "action_prompt": "Rotate all surrounding atoms within 2.8988 angstrom of the center atom at index 3 by 126.2078 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MnCo9O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCo9O10\n_chemical_formula_sum 'Mn1 Co9 O10'\n_cell_volume 202.1474\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Co Co1 1 0.2016 0.2016 0.8986 1\n Co Co2 1 0.3996 0.3996 0.7979 1\n Co Co3 1 0.2000 0.2000 0.4006 1\n Co Co4 1 0.3981 0.3981 0.3030 1\n Co Co5 1 0.6019 0.6019 0.6970 1\n Co Co6 1 0.8000 0.8000 0.5994 1\n Co Co7 1 0.6004 0.6004 0.2021 1\n Co Co8 1 0.7984 0.7984 0.1014 1\n Co Co9 1 0.0000 0.0000 0.5000 1\n O O10 1 0.2010 0.2010 0.6502 1\n O O11 1 0.3988 0.3988 0.5493 1\n O O12 1 0.1982 0.1982 0.1503 1\n O O13 1 0.3960 0.3960 0.0533 1\n O O14 1 0.6040 0.6040 0.9467 1\n O O15 1 0.8018 0.8018 0.8497 1\n O O16 1 0.6012 0.6012 0.4507 1\n O O17 1 0.7990 0.7990 0.3498 1\n O O18 1 0.9998 0.9998 0.7441 1\n O O19 1 0.0002 0.0002 0.2559 1\n", "output": "data_image0\n_chemical_formula_structural MnCo9O10\n_chemical_formula_sum \"Mn1 Co9 O10\"\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2016 0.2016 0.8986 1.0000\n Co Co2 1.0000 0.3996 0.3996 0.7979 1.0000\n Co Co3 1.0000 0.2000 0.2000 0.4006 1.0000\n Co Co4 1.0000 0.3981 0.3981 0.3030 1.0000\n Co Co5 1.0000 0.6019 0.6019 0.6970 1.0000\n Co Co6 1.0000 0.8000 0.8000 0.5994 1.0000\n Co Co7 1.0000 0.6004 0.6004 0.2021 1.0000\n Co Co8 1.0000 0.7984 0.7984 0.1014 1.0000\n Co Co9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.8325 0.6394 0.2642 1.0000\n O O2 1.0000 0.3988 0.3988 0.5493 1.0000\n O O3 1.0000 0.5637 0.7629 0.5373 1.0000\n O O4 1.0000 0.3960 0.3960 0.0533 1.0000\n O O5 1.0000 0.6040 0.6040 0.9467 1.0000\n O O6 1.0000 0.8018 0.8018 0.8497 1.0000\n O O7 1.0000 0.3035 0.8334 0.4900 1.0000\n O O8 1.0000 0.5302 0.9347 0.6028 1.0000\n O O9 1.0000 0.9998 0.9998 0.7441 1.0000\n O O10 1.0000 0.0002 0.0002 0.2559 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "38a7f394-6fd9-4ef8-97bf-c91afe8bc5b0", "mp_id": "mp-1176486", "action_prompt": "Rotate all surrounding atoms within 2.7083 angstrom of the center atom at index 0 by 196.8875 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn2V3Sn(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2V3Sn(PO4)6\n_chemical_formula_sum 'Mn2 V3 Sn1 P6 O24'\n_cell_volume 465.2652\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0033 0.0033 0.0033 1\n Mn Mn1 1 0.4993 0.4993 0.4993 1\n V V2 1 0.3553 0.3553 0.3553 1\n V V3 1 0.1445 0.1445 0.1445 1\n V V4 1 0.6433 0.6433 0.6433 1\n Sn Sn5 1 0.8551 0.8551 0.8551 1\n P P6 1 0.4533 0.7480 0.0441 1\n P P7 1 0.7480 0.0441 0.4533 1\n P P8 1 0.0441 0.4533 0.7480 1\n P P9 1 0.9584 0.5395 0.2528 1\n P P10 1 0.2528 0.9584 0.5395 1\n P P11 1 0.5395 0.2528 0.9584 1\n O O12 1 0.6935 0.8825 0.4956 1\n O O13 1 0.8825 0.4956 0.6935 1\n O O14 1 0.4956 0.6935 0.8825 1\n O O15 1 0.2623 0.9135 0.0612 1\n O O16 1 0.6095 0.8050 0.0166 1\n O O17 1 0.4362 0.5841 0.2369 1\n O O18 1 0.9135 0.0612 0.2623 1\n O O19 1 0.5841 0.2369 0.4362 1\n O O20 1 0.9945 0.3844 0.1923 1\n O O21 1 0.2369 0.4362 0.5841 1\n O O22 1 0.9436 0.7359 0.0877 1\n O O23 1 0.1923 0.9945 0.3844 1\n O O24 1 0.8050 0.0166 0.6095 1\n O O25 1 0.0612 0.2623 0.9135 1\n O O26 1 0.7636 0.5604 0.4141 1\n O O27 1 0.0166 0.6095 0.8050 1\n O O28 1 0.4141 0.7636 0.5604 1\n O O29 1 0.0877 0.9436 0.7359 1\n O O30 1 0.5604 0.4141 0.7636 1\n O O31 1 0.3844 0.1923 0.9945 1\n O O32 1 0.7359 0.0877 0.9436 1\n O O33 1 0.5032 0.3099 0.1164 1\n O O34 1 0.1164 0.5032 0.3099 1\n O O35 1 0.3099 0.1164 0.5032 1\n", "output": "data_image0\n_chemical_formula_structural Mn2V3SnP6O24\n_chemical_formula_sum \"Mn2 V3 Sn1 P6 O24\"\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0033 0.0033 0.0033 1.0000\n Mn Mn2 1.0000 0.4993 0.4993 0.4993 1.0000\n V V1 1.0000 0.3553 0.3553 0.3553 1.0000\n V V2 1.0000 0.1445 0.1445 0.1445 1.0000\n V V3 1.0000 0.6433 0.6433 0.6433 1.0000\n Sn Sn1 1.0000 0.8551 0.8551 0.8551 1.0000\n P P1 1.0000 0.4533 0.7480 0.0441 1.0000\n P P2 1.0000 0.7480 0.0441 0.4533 1.0000\n P P3 1.0000 0.0441 0.4533 0.7480 1.0000\n P P4 1.0000 0.9584 0.5395 0.2528 1.0000\n P P5 1.0000 0.2528 0.9584 0.5395 1.0000\n P P6 1.0000 0.5395 0.2528 0.9584 1.0000\n O O1 1.0000 0.6935 0.8825 0.4956 1.0000\n O O2 1.0000 0.8825 0.4956 0.6935 1.0000\n O O3 1.0000 0.4956 0.6935 0.8825 1.0000\n O O4 1.0000 0.3050 0.2442 0.6613 1.0000\n O O5 1.0000 0.6095 0.8050 0.0166 1.0000\n O O6 1.0000 0.4362 0.5841 0.2369 1.0000\n O O7 1.0000 0.2052 0.0338 0.7108 1.0000\n O O8 1.0000 0.5841 0.2369 0.4362 1.0000\n O O9 1.0000 0.9945 0.3844 0.1923 1.0000\n O O10 1.0000 0.2369 0.4362 0.5841 1.0000\n O O11 1.0000 0.8162 0.4040 0.6879 1.0000\n O O12 1.0000 0.1923 0.9945 0.3844 1.0000\n O O13 1.0000 0.8050 0.0166 0.6095 1.0000\n O O14 1.0000 0.1469 0.0628 0.9585 1.0000\n O O15 1.0000 0.7636 0.5604 0.4141 1.0000\n O O16 1.0000 0.0166 0.6095 0.8050 1.0000\n O O17 1.0000 0.4141 0.7636 0.5604 1.0000\n O O18 1.0000 0.7588 0.4266 0.9367 1.0000\n O O19 1.0000 0.5604 0.4141 0.7636 1.0000\n O O20 1.0000 0.3844 0.1923 0.9945 1.0000\n O O21 1.0000 0.6580 0.2211 0.9804 1.0000\n O O22 1.0000 0.5032 0.3099 0.1164 1.0000\n O O23 1.0000 0.1164 0.5032 0.3099 1.0000\n O O24 1.0000 0.3099 0.1164 0.5032 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "163dc141-1635-46e3-9472-fbda7b43c6e0", "mp_id": "mp-1176593", "action_prompt": "Rotate all surrounding atoms within 2.1347 angstrom of the center atom at index 8 by 162.7471 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiSn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSn(PO3)4\n_chemical_formula_sum 'Li2 Sn2 P8 O24'\n_cell_volume 502.9657\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0016 0.9984 0.2500 1\n Li Li1 1 0.9984 0.0016 0.7500 1\n Sn Sn2 1 0.0000 0.5000 0.5000 1\n Sn Sn3 1 0.5000 0.0000 0.0000 1\n P P4 1 0.6937 0.6805 0.8108 1\n P P5 1 0.2577 0.7259 0.9767 1\n P P6 1 0.2741 0.7423 0.5233 1\n P P7 1 0.6805 0.6937 0.3108 1\n P P8 1 0.3195 0.3063 0.6892 1\n P P9 1 0.7259 0.2577 0.4767 1\n P P10 1 0.7423 0.2741 0.0233 1\n P P11 1 0.3063 0.3195 0.1892 1\n O O12 1 0.7974 0.6576 0.6632 1\n O O13 1 0.2930 0.8037 0.0736 1\n O O14 1 0.4670 0.6805 0.8525 1\n O O15 1 0.1020 0.8346 0.9078 1\n O O16 1 0.8627 0.7106 0.3276 1\n O O17 1 0.2254 0.5037 0.0683 1\n O O18 1 0.8037 0.2930 0.5736 1\n O O19 1 0.1654 0.8980 0.5922 1\n O O20 1 0.4963 0.7746 0.4317 1\n O O21 1 0.6576 0.7974 0.1632 1\n O O22 1 0.3195 0.5330 0.6475 1\n O O23 1 0.2894 0.1373 0.1724 1\n O O24 1 0.7106 0.8627 0.8276 1\n O O25 1 0.6805 0.4670 0.3525 1\n O O26 1 0.3424 0.2026 0.8368 1\n O O27 1 0.5037 0.2254 0.5683 1\n O O28 1 0.8346 0.1020 0.4078 1\n O O29 1 0.1963 0.7070 0.4264 1\n O O30 1 0.7746 0.4963 0.9317 1\n O O31 1 0.1373 0.2894 0.6724 1\n O O32 1 0.8980 0.1654 0.0922 1\n O O33 1 0.5330 0.3195 0.1475 1\n O O34 1 0.7070 0.1963 0.9264 1\n O O35 1 0.2026 0.3424 0.3368 1\n", "output": "data_image0\n_chemical_formula_structural Li2Sn2P8O24\n_chemical_formula_sum \"Li2 Sn2 P8 O24\"\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0016 0.9984 0.2500 1.0000\n Li Li2 1.0000 0.9984 0.0016 0.7500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.0000 1.0000\n P P1 1.0000 0.6937 0.6805 0.8108 1.0000\n P P2 1.0000 0.2577 0.7259 0.9767 1.0000\n P P3 1.0000 0.2741 0.7423 0.5233 1.0000\n P P4 1.0000 0.6805 0.6937 0.3108 1.0000\n P P5 1.0000 0.3195 0.3063 0.6892 1.0000\n P P6 1.0000 0.7259 0.2577 0.4767 1.0000\n P P7 1.0000 0.7423 0.2741 0.0233 1.0000\n P P8 1.0000 0.3063 0.3195 0.1892 1.0000\n O O1 1.0000 0.7974 0.6576 0.6632 1.0000\n O O2 1.0000 0.2930 0.8037 0.0736 1.0000\n O O3 1.0000 0.4670 0.6805 0.8525 1.0000\n O O4 1.0000 0.1020 0.8346 0.9078 1.0000\n O O5 1.0000 0.8627 0.7106 0.3276 1.0000\n O O6 1.0000 0.2254 0.5037 0.0683 1.0000\n O O7 1.0000 0.8037 0.2930 0.5736 1.0000\n O O8 1.0000 0.1654 0.8980 0.5922 1.0000\n O O9 1.0000 0.4963 0.7746 0.4317 1.0000\n O O10 1.0000 0.6576 0.7974 0.1632 1.0000\n O O11 1.0000 0.1657 0.5042 0.7153 1.0000\n O O12 1.0000 0.2894 0.1373 0.1724 1.0000\n O O13 1.0000 0.7106 0.8627 0.8276 1.0000\n O O14 1.0000 0.6805 0.4670 0.3525 1.0000\n O O15 1.0000 0.3864 0.3327 0.5308 1.0000\n O O16 1.0000 0.2007 0.1338 0.7837 1.0000\n O O17 1.0000 0.8346 0.1020 0.4078 1.0000\n O O18 1.0000 0.1963 0.7070 0.4264 1.0000\n O O19 1.0000 0.7746 0.4963 0.9317 1.0000\n O O20 1.0000 0.4834 0.2548 0.7537 1.0000\n O O21 1.0000 0.8980 0.1654 0.0922 1.0000\n O O22 1.0000 0.5330 0.3195 0.1475 1.0000\n O O23 1.0000 0.7070 0.1963 0.9264 1.0000\n O O24 1.0000 0.2026 0.3424 0.3368 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4c1bacc1-19c4-4a67-9e24-1b4b708608f0", "mp_id": "mp-1176664", "action_prompt": "Rotate all surrounding atoms within 3.0702 angstrom of the center atom at index 39 by 140.2873 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMn3(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(PO4)3\n_chemical_formula_sum 'Li4 Mn12 P12 O48'\n_cell_volume 891.4163\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4985 0.5060 0.0126 1\n Li Li1 1 0.4996 0.2490 0.7492 1\n Li Li2 1 0.5009 0.9933 0.4883 1\n Li Li3 1 0.9916 0.1319 0.1208 1\n Mn Mn4 1 0.6114 0.8901 0.9582 1\n Mn Mn5 1 0.2610 0.4952 0.7559 1\n Mn Mn6 1 0.9329 0.4835 0.8668 1\n Mn Mn7 1 0.0664 0.0162 0.6318 1\n Mn Mn8 1 0.3857 0.6086 0.5398 1\n Mn Mn9 1 0.7379 0.0015 0.7411 1\n Mn Mn10 1 0.2740 0.9815 0.2577 1\n Mn Mn11 1 0.6134 0.3904 0.4563 1\n Mn Mn12 1 0.9346 0.9868 0.3714 1\n Mn Mn13 1 0.0664 0.5201 0.1309 1\n Mn Mn14 1 0.7339 0.5176 0.2473 1\n Mn Mn15 1 0.3840 0.1075 0.0424 1\n P P16 1 0.1321 0.2404 0.8921 1\n P P17 1 0.3495 0.8839 0.7487 1\n P P18 1 0.7119 0.2689 0.9804 1\n P P19 1 0.6498 0.6155 0.7507 1\n P P20 1 0.1334 0.7415 0.3937 1\n P P21 1 0.2877 0.2314 0.5200 1\n P P22 1 0.7119 0.7733 0.4805 1\n P P23 1 0.8649 0.2597 0.6083 1\n P P24 1 0.3433 0.3726 0.2434 1\n P P25 1 0.2884 0.7266 0.0188 1\n P P26 1 0.6544 0.1234 0.2539 1\n P P27 1 0.8705 0.7640 0.1083 1\n O O28 1 0.0423 0.3606 0.9500 1\n O O29 1 0.4089 0.9284 0.8841 1\n O O30 1 0.1664 0.6335 0.8990 1\n O O31 1 0.1818 0.1537 0.9796 1\n O O32 1 0.1783 0.9083 0.7193 1\n O O33 1 0.5366 0.2666 0.9947 1\n O O34 1 0.2807 0.3340 0.8623 1\n O O35 1 0.4775 0.9912 0.7096 1\n O O36 1 0.9971 0.3831 0.7146 1\n O O37 1 0.6683 0.7965 0.8016 1\n O O38 1 0.3335 0.7039 0.6997 1\n O O39 1 0.5231 0.5097 0.7917 1\n O O40 1 0.7267 0.3483 0.8847 1\n O O41 1 0.0434 0.8597 0.4541 1\n O O42 1 0.7374 0.1005 0.9381 1\n O O43 1 0.8216 0.5921 0.7810 1\n O O44 1 0.1873 0.6490 0.4743 1\n O O45 1 0.2682 0.4005 0.5659 1\n O O46 1 0.8344 0.8663 0.6006 1\n O O47 1 0.5906 0.5721 0.6159 1\n O O48 1 0.2729 0.1516 0.6162 1\n O O49 1 0.5379 0.7739 0.4982 1\n O O50 1 0.2810 0.8399 0.3662 1\n O O51 1 0.0039 0.8886 0.2135 1\n O O52 1 0.0018 0.1158 0.7860 1\n O O53 1 0.7189 0.1640 0.6398 1\n O O54 1 0.4628 0.2317 0.5047 1\n O O55 1 0.7329 0.8588 0.3889 1\n O O56 1 0.4066 0.4273 0.3783 1\n O O57 1 0.1644 0.1335 0.4020 1\n O O58 1 0.7287 0.6035 0.4321 1\n O O59 1 0.8099 0.3482 0.5249 1\n O O60 1 0.1662 0.3891 0.2082 1\n O O61 1 0.2700 0.8959 0.0668 1\n O O62 1 0.9556 0.1410 0.5495 1\n O O63 1 0.2689 0.6422 0.1111 1\n O O64 1 0.4662 0.4610 0.1921 1\n O O65 1 0.6752 0.3056 0.2983 1\n O O66 1 0.3148 0.1878 0.1998 1\n O O67 1 0.0030 0.6201 0.2853 1\n O O68 1 0.5347 0.0329 0.3062 1\n O O69 1 0.7237 0.6643 0.1355 1\n O O70 1 0.4630 0.7261 0.0019 1\n O O71 1 0.8262 0.0950 0.2758 1\n O O72 1 0.8190 0.8674 0.0332 1\n O O73 1 0.8374 0.3637 0.0987 1\n O O74 1 0.5875 0.0707 0.1183 1\n O O75 1 0.9573 0.6449 0.0455 1\n", "output": "data_image0\n_chemical_formula_structural Li4Mn12P12O48\n_chemical_formula_sum \"Li4 Mn12 P12 O48\"\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9797 0.0686 0.3018 1.0000\n Li Li2 1.0000 0.3905 0.2711 0.7999 1.0000\n Li Li3 1.0000 0.5009 0.9933 0.4883 1.0000\n Li Li4 1.0000 0.9916 0.1319 0.1208 1.0000\n Mn Mn1 1.0000 0.6114 0.8901 0.9582 1.0000\n Mn Mn2 1.0000 0.7389 0.5741 0.9366 1.0000\n Mn Mn3 1.0000 0.9329 0.4835 0.8668 1.0000\n Mn Mn4 1.0000 0.0664 0.0162 0.6318 1.0000\n Mn Mn5 1.0000 0.3857 0.6086 0.5398 1.0000\n Mn Mn6 1.0000 0.7379 0.0015 0.7411 1.0000\n Mn Mn7 1.0000 0.2740 0.9815 0.2577 1.0000\n Mn Mn8 1.0000 0.6134 0.3904 0.4563 1.0000\n Mn Mn9 1.0000 0.9346 0.9868 0.3714 1.0000\n Mn Mn10 1.0000 0.0664 0.5201 0.1309 1.0000\n Mn Mn11 1.0000 0.7339 0.5176 0.2473 1.0000\n Mn Mn12 1.0000 0.3840 0.1075 0.0424 1.0000\n P P1 1.0000 0.1321 0.2404 0.8921 1.0000\n P P2 1.0000 0.3495 0.8839 0.7487 1.0000\n P P3 1.0000 0.7119 0.2689 0.9804 1.0000\n P P4 1.0000 0.4236 0.6241 0.7703 1.0000\n P P5 1.0000 0.1334 0.7415 0.3937 1.0000\n P P6 1.0000 0.2877 0.2314 0.5200 1.0000\n P P7 1.0000 0.7119 0.7733 0.4805 1.0000\n P P8 1.0000 0.8649 0.2597 0.6083 1.0000\n P P9 1.0000 0.3433 0.3726 0.2434 1.0000\n P P10 1.0000 0.2884 0.7266 0.0188 1.0000\n P P11 1.0000 0.6544 0.1234 0.2539 1.0000\n P P12 1.0000 0.8705 0.7640 0.1083 1.0000\n O O1 1.0000 0.0423 0.3606 0.9500 1.0000\n O O2 1.0000 0.4089 0.9284 0.8841 1.0000\n O O3 1.0000 0.1664 0.6335 0.8990 1.0000\n O O4 1.0000 0.1818 0.1537 0.9796 1.0000\n O O5 1.0000 0.1783 0.9083 0.7193 1.0000\n O O6 1.0000 0.5366 0.2666 0.9947 1.0000\n O O7 1.0000 0.7206 0.3245 0.8406 1.0000\n O O8 1.0000 0.4775 0.9912 0.7096 1.0000\n O O9 1.0000 0.9971 0.3831 0.7146 1.0000\n O O10 1.0000 0.5290 0.7739 0.7498 1.0000\n O O11 1.0000 0.7287 0.8186 0.9624 1.0000\n O O12 1.0000 0.5231 0.5097 0.7917 1.0000\n O O13 1.0000 0.3206 0.2316 0.6174 1.0000\n O O14 1.0000 0.0434 0.8597 0.4541 1.0000\n O O15 1.0000 0.7374 0.1005 0.9381 1.0000\n O O16 1.0000 0.2715 0.5424 0.6671 1.0000\n O O17 1.0000 0.1873 0.6490 0.4743 1.0000\n O O18 1.0000 0.5492 0.6091 0.0439 1.0000\n O O19 1.0000 0.8344 0.8663 0.6006 1.0000\n O O20 1.0000 0.3613 0.6872 0.8795 1.0000\n O O21 1.0000 0.2729 0.1516 0.6162 1.0000\n O O22 1.0000 0.5379 0.7739 0.4982 1.0000\n O O23 1.0000 0.2810 0.8399 0.3662 1.0000\n O O24 1.0000 0.0039 0.8886 0.2135 1.0000\n O O25 1.0000 0.0018 0.1158 0.7860 1.0000\n O O26 1.0000 0.7189 0.1640 0.6398 1.0000\n O O27 1.0000 0.4628 0.2317 0.5047 1.0000\n O O28 1.0000 0.7329 0.8588 0.3889 1.0000\n O O29 1.0000 0.4066 0.4273 0.3783 1.0000\n O O30 1.0000 0.1644 0.1335 0.4020 1.0000\n O O31 1.0000 0.7287 0.6035 0.4321 1.0000\n O O32 1.0000 0.8099 0.3482 0.5249 1.0000\n O O33 1.0000 0.1662 0.3891 0.2082 1.0000\n O O34 1.0000 0.2700 0.8959 0.0668 1.0000\n O O35 1.0000 0.9556 0.1410 0.5495 1.0000\n O O36 1.0000 0.2689 0.6422 0.1111 1.0000\n O O37 1.0000 0.4662 0.4610 0.1921 1.0000\n O O38 1.0000 0.6752 0.3056 0.2983 1.0000\n O O39 1.0000 0.3148 0.1878 0.1998 1.0000\n O O40 1.0000 0.0030 0.6201 0.2853 1.0000\n O O41 1.0000 0.5347 0.0329 0.3062 1.0000\n O O42 1.0000 0.7237 0.6643 0.1355 1.0000\n O O43 1.0000 0.4630 0.7261 0.0019 1.0000\n O O44 1.0000 0.8262 0.0950 0.2758 1.0000\n O O45 1.0000 0.8190 0.8674 0.0332 1.0000\n O O46 1.0000 0.8374 0.3637 0.0987 1.0000\n O O47 1.0000 0.5875 0.0707 0.1183 1.0000\n O O48 1.0000 0.9573 0.6449 0.0455 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1945ae3a-375e-43cc-aa56-027fb9432a23", "mp_id": "mp-1176678", "action_prompt": "Rotate all surrounding atoms within 2.0816 angstrom of the center atom at index 13 by 267.8309 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFeSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeSnO4\n_chemical_formula_sum 'Li4 Fe4 Sn4 O16'\n_cell_volume 322.7527\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.2272 0.0000 1\n Li Li1 1 0.0000 0.7728 0.5000 1\n Li Li2 1 0.2272 0.0000 0.2500 1\n Li Li3 1 0.7728 0.0000 0.7500 1\n Fe Fe4 1 0.2348 0.5000 0.2500 1\n Fe Fe5 1 0.5000 0.2348 0.0000 1\n Fe Fe6 1 0.5000 0.7652 0.5000 1\n Fe Fe7 1 0.7652 0.5000 0.7500 1\n Sn Sn8 1 0.2550 0.2550 0.6250 1\n Sn Sn9 1 0.2550 0.7450 0.8750 1\n Sn Sn10 1 0.7450 0.2550 0.3750 1\n Sn Sn11 1 0.7450 0.7450 0.1250 1\n O O12 1 0.0167 0.2611 0.2522 1\n O O13 1 0.0167 0.7389 0.2478 1\n O O14 1 0.2611 0.0167 0.9978 1\n O O15 1 0.2611 0.9833 0.5022 1\n O O16 1 0.2623 0.4804 0.0125 1\n O O17 1 0.2623 0.5196 0.4875 1\n O O18 1 0.4804 0.2623 0.2375 1\n O O19 1 0.4804 0.7377 0.2625 1\n O O20 1 0.5196 0.2623 0.7625 1\n O O21 1 0.5196 0.7377 0.7375 1\n O O22 1 0.7377 0.5196 0.5125 1\n O O23 1 0.7377 0.4804 0.9875 1\n O O24 1 0.7389 0.0167 0.0022 1\n O O25 1 0.7389 0.9833 0.4978 1\n O O26 1 0.9833 0.2611 0.7478 1\n O O27 1 0.9833 0.7389 0.7522 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Sn4O16\n_chemical_formula_sum \"Li4 Fe4 Sn4 O16\"\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.2272 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.7728 0.5000 1.0000\n Li Li3 1.0000 0.7471 0.9772 0.2500 1.0000\n Li Li4 1.0000 0.7728 0.0000 0.7500 1.0000\n Fe Fe1 1.0000 0.2472 0.9659 0.2500 1.0000\n Fe Fe2 1.0000 0.5000 0.2348 0.0000 1.0000\n Fe Fe3 1.0000 0.5000 0.7652 0.5000 1.0000\n Fe Fe4 1.0000 0.7652 0.5000 0.7500 1.0000\n Sn Sn1 1.0000 0.2550 0.2550 0.6250 1.0000\n Sn Sn2 1.0000 0.2550 0.7450 0.8750 1.0000\n Sn Sn3 1.0000 0.7450 0.2550 0.3750 1.0000\n Sn Sn4 1.0000 0.9831 0.4664 0.1250 1.0000\n O O1 1.0000 0.0167 0.2611 0.2522 1.0000\n O O2 1.0000 0.0167 0.7389 0.2478 1.0000\n O O3 1.0000 0.2611 0.0167 0.9978 1.0000\n O O4 1.0000 0.2611 0.9833 0.5022 1.0000\n O O5 1.0000 0.2623 0.4804 0.0125 1.0000\n O O6 1.0000 0.2623 0.5196 0.4875 1.0000\n O O7 1.0000 0.4804 0.2623 0.2375 1.0000\n O O8 1.0000 0.4804 0.7377 0.2625 1.0000\n O O9 1.0000 0.5196 0.2623 0.7625 1.0000\n O O10 1.0000 0.5196 0.7377 0.7375 1.0000\n O O11 1.0000 0.7377 0.5196 0.5125 1.0000\n O O12 1.0000 0.7377 0.4804 0.9875 1.0000\n O O13 1.0000 0.7389 0.0167 0.0022 1.0000\n O O14 1.0000 0.7389 0.9833 0.4978 1.0000\n O O15 1.0000 0.9833 0.2611 0.7478 1.0000\n O O16 1.0000 0.9833 0.7389 0.7522 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "46c84405-46b9-4b02-91be-d8b2c9cb2a7d", "mp_id": "mp-1176692", "action_prompt": "Rotate all surrounding atoms within 3.2399 angstrom of the center atom at index 17 by 139.4334 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePCO7\n_chemical_formula_sum 'Li2 Fe2 P2 C2 O14'\n_cell_volume 279.9528\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2960 0.1175 0.7287 1\n Li Li1 1 0.8169 0.6010 0.1822 1\n Fe Fe2 1 0.8916 0.8500 0.6169 1\n Fe Fe3 1 0.3055 0.3710 0.3239 1\n P P4 1 0.7990 0.3661 0.5447 1\n P P5 1 0.4141 0.8696 0.3894 1\n C C6 1 0.3803 0.3822 0.0168 1\n C C7 1 0.7917 0.8741 0.9025 1\n O O8 1 0.0232 0.8472 0.8392 1\n O O9 1 0.6028 0.8976 0.8057 1\n O O10 1 0.3708 0.3275 0.8810 1\n O O11 1 0.9363 0.1690 0.6282 1\n O O12 1 0.8154 0.5514 0.6471 1\n O O13 1 0.5084 0.3193 0.5144 1\n O O14 1 0.2531 0.8374 0.5422 1\n O O15 1 0.9403 0.4225 0.3846 1\n O O16 1 0.7057 0.8950 0.4295 1\n O O17 1 0.3176 0.0698 0.2906 1\n O O18 1 0.4053 0.6728 0.2943 1\n O O19 1 0.7656 0.8713 0.0466 1\n O O20 1 0.5970 0.3918 0.0868 1\n O O21 1 0.1694 0.4244 0.0962 1\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2P2C2O14\n_chemical_formula_sum \"Li2 Fe2 P2 C2 O14\"\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2960 0.1175 0.7287 1.0000\n Li Li2 1.0000 0.8169 0.6010 0.1822 1.0000\n Fe Fe1 1.0000 0.8916 0.8500 0.6169 1.0000\n Fe Fe2 1.0000 0.5688 0.8322 0.3239 1.0000\n P P1 1.0000 0.7990 0.3661 0.5447 1.0000\n P P2 1.0000 0.8906 0.3684 0.3894 1.0000\n C C1 1.0000 0.5167 0.8510 0.0168 1.0000\n C C2 1.0000 0.7917 0.8741 0.9025 1.0000\n O O1 1.0000 0.0232 0.8472 0.8392 1.0000\n O O2 1.0000 0.6028 0.8976 0.8057 1.0000\n O O3 1.0000 0.3708 0.3275 0.8810 1.0000\n O O4 1.0000 0.9363 0.1690 0.6282 1.0000\n O O5 1.0000 0.8154 0.5514 0.6471 1.0000\n O O6 1.0000 0.3825 0.7239 0.5144 1.0000\n O O7 1.0000 0.9858 0.4453 0.5422 1.0000\n O O8 1.0000 0.1460 0.4432 0.3846 1.0000\n O O9 1.0000 0.6980 0.1858 0.4295 1.0000\n O O10 1.0000 0.3176 0.0698 0.2906 1.0000\n O O11 1.0000 0.7372 0.5487 0.2943 1.0000\n O O12 1.0000 0.7656 0.8713 0.0466 1.0000\n O O13 1.0000 0.3670 0.7138 0.0868 1.0000\n O O14 1.0000 0.7068 0.9118 0.0962 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c5d9d207-d6b1-4054-9c22-44e69971ddca", "mp_id": "mp-1176965", "action_prompt": "Rotate all surrounding atoms within 1.7161 angstrom of the center atom at index 45 by 159.3093 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6MnV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnV3(PO4)6\n_chemical_formula_sum 'Li12 Mn2 V6 P12 O48'\n_cell_volume 937.5819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9998 0.0005 0.0010 1\n Li Li1 1 0.9996 0.1023 0.2487 1\n Li Li2 1 0.9998 0.9995 0.5010 1\n Li Li3 1 0.9996 0.8977 0.7487 1\n Li Li4 1 0.2921 0.8043 0.0494 1\n Li Li5 1 0.2921 0.1957 0.5494 1\n Li Li6 1 0.5070 0.5046 0.9983 1\n Li Li7 1 0.5047 0.4032 0.2535 1\n Li Li8 1 0.5070 0.4954 0.4983 1\n Li Li9 1 0.5047 0.5968 0.7535 1\n Li Li10 1 0.7135 0.8016 0.4462 1\n Li Li11 1 0.7135 0.1984 0.9462 1\n Mn Mn12 1 0.7910 0.4999 0.3535 1\n Mn Mn13 1 0.7910 0.5001 0.8535 1\n V V14 1 0.2127 0.5004 0.1441 1\n V V15 1 0.2127 0.4996 0.6441 1\n V V16 1 0.2859 0.9956 0.3580 1\n V V17 1 0.2859 0.0044 0.8580 1\n V V18 1 0.7168 0.9984 0.1419 1\n V V19 1 0.7168 0.0016 0.6419 1\n P P20 1 0.0005 0.8020 0.2494 1\n P P21 1 0.0005 0.1980 0.7494 1\n P P22 1 0.1558 0.3546 0.3955 1\n P P23 1 0.1558 0.6454 0.8955 1\n P P24 1 0.3518 0.1484 0.1033 1\n P P25 1 0.3518 0.8516 0.6033 1\n P P26 1 0.5000 0.7078 0.2494 1\n P P27 1 0.5000 0.2922 0.7494 1\n P P28 1 0.6455 0.1450 0.3976 1\n P P29 1 0.6455 0.8550 0.8976 1\n P P30 1 0.8429 0.3555 0.1047 1\n P P31 1 0.8429 0.6445 0.6047 1\n O O32 1 0.0101 0.4135 0.1075 1\n O O33 1 0.0101 0.5865 0.6075 1\n O O34 1 0.0739 0.9126 0.3336 1\n O O35 1 0.0739 0.0874 0.8336 1\n O O36 1 0.1251 0.7037 0.1896 1\n O O37 1 0.1251 0.2963 0.6896 1\n O O38 1 0.1505 0.1771 0.4095 1\n O O39 1 0.1505 0.8229 0.9095 1\n O O40 1 0.2488 0.4043 0.2918 1\n O O41 1 0.2533 0.0644 0.0180 1\n O O42 1 0.2525 0.4084 0.4926 1\n O O43 1 0.2488 0.5957 0.7918 1\n O O44 1 0.2533 0.9356 0.5180 1\n O O45 1 0.2769 0.0960 0.2135 1\n O O46 1 0.2525 0.5916 0.9926 1\n O O47 1 0.2769 0.9040 0.7135 1\n O O48 1 0.3450 0.3225 0.0899 1\n O O49 1 0.3450 0.6775 0.5899 1\n O O50 1 0.3777 0.8066 0.3109 1\n O O51 1 0.3777 0.1934 0.8109 1\n O O52 1 0.4282 0.6010 0.1641 1\n O O53 1 0.4282 0.3990 0.6641 1\n O O54 1 0.4718 0.0937 0.4089 1\n O O55 1 0.4718 0.9063 0.9089 1\n O O56 1 0.5265 0.1085 0.0920 1\n O O57 1 0.5265 0.8915 0.5920 1\n O O58 1 0.5702 0.6054 0.3377 1\n O O59 1 0.5702 0.3946 0.8377 1\n O O60 1 0.6171 0.8072 0.1865 1\n O O61 1 0.6171 0.1928 0.6865 1\n O O62 1 0.6381 0.3168 0.4118 1\n O O63 1 0.6381 0.6832 0.9118 1\n O O64 1 0.7233 0.0955 0.2875 1\n O O65 1 0.7466 0.4093 0.0079 1\n O O66 1 0.7233 0.9045 0.7875 1\n O O67 1 0.7447 0.0600 0.4820 1\n O O68 1 0.7464 0.4017 0.2078 1\n O O69 1 0.7466 0.5907 0.5079 1\n O O70 1 0.7447 0.9400 0.9820 1\n O O71 1 0.7464 0.5983 0.7078 1\n O O72 1 0.8565 0.1791 0.0906 1\n O O73 1 0.8565 0.8209 0.5906 1\n O O74 1 0.8727 0.7175 0.3129 1\n O O75 1 0.8727 0.2825 0.8129 1\n O O76 1 0.9367 0.9123 0.1618 1\n O O77 1 0.9367 0.0877 0.6618 1\n O O78 1 0.9876 0.4067 0.3969 1\n O O79 1 0.9876 0.5933 0.8969 1\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48\"\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9998 0.0005 0.0010 1.0000\n Li Li2 1.0000 0.9996 0.1023 0.2487 1.0000\n Li Li3 1.0000 0.9998 0.9995 0.5010 1.0000\n Li Li4 1.0000 0.9996 0.8977 0.7487 1.0000\n Li Li5 1.0000 0.2921 0.8043 0.0494 1.0000\n Li Li6 1.0000 0.2921 0.1957 0.5494 1.0000\n Li Li7 1.0000 0.5070 0.5046 0.9983 1.0000\n Li Li8 1.0000 0.5047 0.4032 0.2535 1.0000\n Li Li9 1.0000 0.5070 0.4954 0.4983 1.0000\n Li Li10 1.0000 0.5047 0.5968 0.7535 1.0000\n Li Li11 1.0000 0.7135 0.8016 0.4462 1.0000\n Li Li12 1.0000 0.7135 0.1984 0.9462 1.0000\n Mn Mn1 1.0000 0.7910 0.4999 0.3535 1.0000\n Mn Mn2 1.0000 0.7910 0.5001 0.8535 1.0000\n V V1 1.0000 0.2127 0.5004 0.1441 1.0000\n V V2 1.0000 0.2127 0.4996 0.6441 1.0000\n V V3 1.0000 0.2859 0.9956 0.3580 1.0000\n V V4 1.0000 0.2859 0.0044 0.8580 1.0000\n V V5 1.0000 0.7168 0.9984 0.1419 1.0000\n V V6 1.0000 0.7168 0.0016 0.6419 1.0000\n P P1 1.0000 0.0005 0.8020 0.2494 1.0000\n P P2 1.0000 0.0005 0.1980 0.7494 1.0000\n P P3 1.0000 0.1558 0.3546 0.3955 1.0000\n P P4 1.0000 0.1558 0.6454 0.8955 1.0000\n P P5 1.0000 0.2389 0.0238 0.1033 1.0000\n P P6 1.0000 0.3518 0.8516 0.6033 1.0000\n P P7 1.0000 0.5000 0.7078 0.2494 1.0000\n P P8 1.0000 0.5000 0.2922 0.7494 1.0000\n P P9 1.0000 0.6455 0.1450 0.3976 1.0000\n P P10 1.0000 0.6455 0.8550 0.8976 1.0000\n P P11 1.0000 0.8429 0.3555 0.1047 1.0000\n P P12 1.0000 0.8429 0.6445 0.6047 1.0000\n O O1 1.0000 0.0101 0.4135 0.1075 1.0000\n O O2 1.0000 0.0101 0.5865 0.6075 1.0000\n O O3 1.0000 0.0739 0.9126 0.3336 1.0000\n O O4 1.0000 0.0739 0.0874 0.8336 1.0000\n O O5 1.0000 0.1251 0.7037 0.1896 1.0000\n O O6 1.0000 0.1251 0.2963 0.6896 1.0000\n O O7 1.0000 0.1505 0.1771 0.4095 1.0000\n O O8 1.0000 0.1505 0.8229 0.9095 1.0000\n O O9 1.0000 0.2488 0.4043 0.2918 1.0000\n O O10 1.0000 0.2533 0.0644 0.0180 1.0000\n O O11 1.0000 0.2525 0.4084 0.4926 1.0000\n O O12 1.0000 0.2488 0.5957 0.7918 1.0000\n O O13 1.0000 0.2533 0.9356 0.5180 1.0000\n O O14 1.0000 0.2769 0.0960 0.2135 1.0000\n O O15 1.0000 0.2525 0.5916 0.9926 1.0000\n O O16 1.0000 0.2769 0.9040 0.7135 1.0000\n O O17 1.0000 0.3450 0.3225 0.0899 1.0000\n O O18 1.0000 0.3450 0.6775 0.5899 1.0000\n O O19 1.0000 0.3777 0.8066 0.3109 1.0000\n O O20 1.0000 0.3777 0.1934 0.8109 1.0000\n O O21 1.0000 0.4282 0.6010 0.1641 1.0000\n O O22 1.0000 0.4282 0.3990 0.6641 1.0000\n O O23 1.0000 0.4718 0.0937 0.4089 1.0000\n O O24 1.0000 0.4718 0.9063 0.9089 1.0000\n O O25 1.0000 0.5265 0.1085 0.0920 1.0000\n O O26 1.0000 0.5265 0.8915 0.5920 1.0000\n O O27 1.0000 0.5702 0.6054 0.3377 1.0000\n O O28 1.0000 0.5702 0.3946 0.8377 1.0000\n O O29 1.0000 0.6171 0.8072 0.1865 1.0000\n O O30 1.0000 0.6171 0.1928 0.6865 1.0000\n O O31 1.0000 0.6381 0.3168 0.4118 1.0000\n O O32 1.0000 0.6381 0.6832 0.9118 1.0000\n O O33 1.0000 0.7233 0.0955 0.2875 1.0000\n O O34 1.0000 0.7466 0.4093 0.0079 1.0000\n O O35 1.0000 0.7233 0.9045 0.7875 1.0000\n O O36 1.0000 0.7447 0.0600 0.4820 1.0000\n O O37 1.0000 0.7464 0.4017 0.2078 1.0000\n O O38 1.0000 0.7466 0.5907 0.5079 1.0000\n O O39 1.0000 0.7447 0.9400 0.9820 1.0000\n O O40 1.0000 0.7464 0.5983 0.7078 1.0000\n O O41 1.0000 0.8565 0.1791 0.0906 1.0000\n O O42 1.0000 0.8565 0.8209 0.5906 1.0000\n O O43 1.0000 0.8727 0.7175 0.3129 1.0000\n O O44 1.0000 0.8727 0.2825 0.8129 1.0000\n O O45 1.0000 0.9367 0.9123 0.1618 1.0000\n O O46 1.0000 0.9367 0.0877 0.6618 1.0000\n O O47 1.0000 0.9876 0.4067 0.3969 1.0000\n O O48 1.0000 0.9876 0.5933 0.8969 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "859c5aed-0930-448a-af73-03062415dc4d", "mp_id": "mp-1177279", "action_prompt": "Rotate all surrounding atoms within 3.1712 angstrom of the center atom at index 24 by 302.3397 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4TiCu3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCu3(PO4)4\n_chemical_formula_sum 'Li4 Ti1 Cu3 P4 O16'\n_cell_volume 302.3642\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2643 0.9903 0.0127 1\n Li Li1 1 0.7357 0.9903 0.0127 1\n Li Li2 1 0.7394 0.4987 0.4876 1\n Li Li3 1 0.2606 0.4987 0.4876 1\n Ti Ti4 1 0.0000 0.0104 0.7177 1\n Cu Cu5 1 0.5000 0.9934 0.2795 1\n Cu Cu6 1 0.5000 0.5403 0.7882 1\n Cu Cu7 1 0.0000 0.4641 0.2160 1\n P P8 1 0.0000 0.9246 0.4079 1\n P P9 1 0.0000 0.5931 0.8980 1\n P P10 1 0.5000 0.4145 0.0920 1\n P P11 1 0.5000 0.0687 0.5989 1\n O O12 1 0.0000 0.8096 0.5565 1\n O O13 1 0.2080 0.7904 0.3468 1\n O O14 1 0.7920 0.7904 0.3468 1\n O O15 1 0.5000 0.7502 0.5985 1\n O O16 1 0.5000 0.7329 0.0881 1\n O O17 1 0.1958 0.7433 0.8230 1\n O O18 1 0.8042 0.7433 0.8230 1\n O O19 1 0.0000 0.6977 0.0370 1\n O O20 1 0.5000 0.2910 0.9521 1\n O O21 1 0.7039 0.2798 0.1639 1\n O O22 1 0.2961 0.2798 0.1639 1\n O O23 1 0.0000 0.2765 0.8808 1\n O O24 1 0.0000 0.2438 0.4110 1\n O O25 1 0.7134 0.1833 0.6716 1\n O O26 1 0.2866 0.1833 0.6716 1\n O O27 1 0.5000 0.2176 0.4670 1\n", "output": "data_image0\n_chemical_formula_structural Li4TiCu3P4O16\n_chemical_formula_sum \"Li4 Ti1 Cu3 P4 O16\"\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2643 0.9903 0.0127 1.0000\n Li Li2 1.0000 0.7357 0.9903 0.0127 1.0000\n Li Li3 1.0000 0.2231 0.1653 0.4876 1.0000\n Li Li4 1.0000 0.9670 0.6564 0.4876 1.0000\n Ti Ti1 1.0000 0.0000 0.0104 0.7177 1.0000\n Cu Cu1 1.0000 0.5000 0.9934 0.2795 1.0000\n Cu Cu2 1.0000 0.5000 0.5403 0.7882 1.0000\n Cu Cu3 1.0000 0.8551 0.3638 0.2160 1.0000\n P P1 1.0000 0.5429 0.6080 0.4079 1.0000\n P P2 1.0000 0.0000 0.5931 0.8980 1.0000\n P P3 1.0000 0.5000 0.4145 0.0920 1.0000\n P P4 1.0000 0.5000 0.0687 0.5989 1.0000\n O O1 1.0000 0.6178 0.5449 0.5565 1.0000\n O O2 1.0000 0.7452 0.7580 0.3468 1.0000\n O O3 1.0000 0.0576 0.3789 0.3468 1.0000\n O O4 1.0000 0.5000 0.7502 0.5985 1.0000\n O O5 1.0000 0.5000 0.7329 0.0881 1.0000\n O O6 1.0000 0.1958 0.7433 0.8230 1.0000\n O O7 1.0000 0.8042 0.7433 0.8230 1.0000\n O O8 1.0000 0.0000 0.6977 0.0370 1.0000\n O O9 1.0000 0.5000 0.2910 0.9521 1.0000\n O O10 1.0000 0.3562 0.0140 0.1639 1.0000\n O O11 1.0000 0.1381 0.5805 0.1639 1.0000\n O O12 1.0000 0.0000 0.2765 0.8808 1.0000\n O O13 1.0000 0.0000 0.2438 0.4110 1.0000\n O O14 1.0000 0.7134 0.1833 0.6716 1.0000\n O O15 1.0000 0.2866 0.1833 0.6716 1.0000\n O O16 1.0000 0.2842 0.7607 0.4670 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a54171c1-c175-4ca2-a8df-0ff454edb57c", "mp_id": "mp-1177537", "action_prompt": "Rotate all surrounding atoms within 3.5403 angstrom of the center atom at index 16 by 294.0302 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Fe5NiO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe5NiO12\n_chemical_formula_sum 'Li4 Fe5 Ni1 O12'\n_cell_volume 237.2020\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3479 0.8518 0.7512 1\n Li Li1 1 0.1482 0.6521 0.2488 1\n Li Li2 1 0.8518 0.3479 0.7512 1\n Li Li3 1 0.6521 0.1482 0.2488 1\n Fe Fe4 1 0.1659 0.8341 0.5000 1\n Fe Fe5 1 0.6662 0.3338 0.0000 1\n Fe Fe6 1 0.3338 0.6662 0.0000 1\n Fe Fe7 1 0.8341 0.1659 0.5000 1\n Fe Fe8 1 0.5000 0.5000 0.5000 1\n Ni Ni9 1 0.0000 0.0000 0.0000 1\n O O10 1 0.3359 0.9692 0.1082 1\n O O11 1 0.0308 0.6641 0.8918 1\n O O12 1 0.4787 0.8305 0.3915 1\n O O13 1 0.8305 0.4787 0.3915 1\n O O14 1 0.1695 0.5213 0.6085 1\n O O15 1 0.8395 0.8395 0.5963 1\n O O16 1 0.5213 0.1695 0.6085 1\n O O17 1 0.9692 0.3359 0.1082 1\n O O18 1 0.6481 0.6481 0.0945 1\n O O19 1 0.6641 0.0308 0.8918 1\n O O20 1 0.3519 0.3519 0.9055 1\n O O21 1 0.1605 0.1605 0.4037 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe5NiO12\n_chemical_formula_sum \"Li4 Fe5 Ni1 O12\"\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6531 0.9251 0.7512 1.0000\n Li Li2 1.0000 0.1482 0.6521 0.2488 1.0000\n Li Li3 1.0000 0.6354 0.4970 0.7512 1.0000\n Li Li4 1.0000 0.6521 0.1482 0.2488 1.0000\n Fe Fe1 1.0000 0.5064 0.7372 0.5000 1.0000\n Fe Fe2 1.0000 0.6662 0.3338 0.0000 1.0000\n Fe Fe3 1.0000 0.3338 0.6662 0.0000 1.0000\n Fe Fe4 1.0000 0.8091 0.4956 0.5000 1.0000\n Fe Fe5 1.0000 0.1578 0.1164 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3359 0.9692 0.1082 1.0000\n O O2 1.0000 0.0308 0.6641 0.8918 1.0000\n O O3 1.0000 0.7942 0.0634 0.3915 1.0000\n O O4 1.0000 0.4801 0.4627 0.3915 1.0000\n O O5 1.0000 0.8355 0.7702 0.6085 1.0000\n O O6 1.0000 0.1123 0.4383 0.5963 1.0000\n O O7 1.0000 0.5213 0.1695 0.6085 1.0000\n O O8 1.0000 0.9692 0.3359 0.1082 1.0000\n O O9 1.0000 0.6481 0.6481 0.0945 1.0000\n O O10 1.0000 0.7952 0.3312 0.8918 1.0000\n O O11 1.0000 0.1773 0.9760 0.9055 1.0000\n O O12 1.0000 0.2032 0.7946 0.4037 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2cf2d1df-f34b-4bc7-9460-79d896cf8343", "mp_id": "mp-1177559", "action_prompt": "Rotate all surrounding atoms within 1.8292 angstrom of the center atom at index 48 by 119.2373 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 935.6687\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0031 0.0082 0.0065 1\n Li Li1 1 0.9799 0.1077 0.2438 1\n Li Li2 1 0.0031 0.9918 0.5065 1\n Li Li3 1 0.9799 0.8923 0.7438 1\n Li Li4 1 0.2756 0.8046 0.0613 1\n Li Li5 1 0.2756 0.1954 0.5613 1\n Li Li6 1 0.5093 0.5061 0.9988 1\n Li Li7 1 0.5075 0.4066 0.2628 1\n Li Li8 1 0.5093 0.4939 0.4988 1\n Li Li9 1 0.5075 0.5934 0.7628 1\n Li Li10 1 0.7180 0.8005 0.4426 1\n Li Li11 1 0.7180 0.1995 0.9426 1\n Mn Mn12 1 0.7122 0.0023 0.1423 1\n Mn Mn13 1 0.7122 0.9977 0.6423 1\n Mn Mn14 1 0.7951 0.4989 0.3545 1\n Mn Mn15 1 0.7951 0.5011 0.8545 1\n V V16 1 0.2115 0.5003 0.1449 1\n V V17 1 0.2115 0.4997 0.6449 1\n V V18 1 0.2864 0.9971 0.3543 1\n V V19 1 0.2864 0.0029 0.8543 1\n P P20 1 0.0042 0.8051 0.2491 1\n P P21 1 0.0042 0.1949 0.7491 1\n P P22 1 0.1633 0.3525 0.3947 1\n P P23 1 0.1633 0.6475 0.8947 1\n P P24 1 0.3508 0.1513 0.0983 1\n P P25 1 0.3508 0.8487 0.5983 1\n P P26 1 0.4969 0.7096 0.2501 1\n P P27 1 0.4969 0.2904 0.7501 1\n P P28 1 0.6479 0.1425 0.3967 1\n P P29 1 0.6479 0.8575 0.8967 1\n P P30 1 0.8394 0.3591 0.1067 1\n P P31 1 0.8394 0.6409 0.6067 1\n O O32 1 0.0029 0.4242 0.1119 1\n O O33 1 0.0029 0.5758 0.6119 1\n O O34 1 0.0767 0.9150 0.3356 1\n O O35 1 0.0767 0.0850 0.8356 1\n O O36 1 0.1306 0.7039 0.1928 1\n O O37 1 0.1306 0.2961 0.6928 1\n O O38 1 0.1664 0.1738 0.4102 1\n O O39 1 0.1664 0.8262 0.9102 1\n O O40 1 0.2583 0.4017 0.2909 1\n O O41 1 0.2532 0.0608 0.0153 1\n O O42 1 0.2540 0.4070 0.4932 1\n O O43 1 0.2583 0.5983 0.7909 1\n O O44 1 0.2532 0.9392 0.5153 1\n O O45 1 0.2792 0.0950 0.2111 1\n O O46 1 0.2540 0.5930 0.9932 1\n O O47 1 0.2792 0.9050 0.7111 1\n O O48 1 0.3293 0.3232 0.0832 1\n O O49 1 0.3293 0.6768 0.5832 1\n O O50 1 0.3675 0.8127 0.3071 1\n O O51 1 0.3675 0.1873 0.8071 1\n O O52 1 0.4272 0.6039 0.1638 1\n O O53 1 0.4272 0.3961 0.6638 1\n O O54 1 0.4776 0.0823 0.3983 1\n O O55 1 0.4776 0.9177 0.8983 1\n O O56 1 0.5243 0.1205 0.0840 1\n O O57 1 0.5243 0.8795 0.5840 1\n O O58 1 0.5594 0.6117 0.3418 1\n O O59 1 0.5594 0.3883 0.8418 1\n O O60 1 0.6153 0.8108 0.1904 1\n O O61 1 0.6153 0.1892 0.6904 1\n O O62 1 0.6316 0.3140 0.4117 1\n O O63 1 0.6316 0.6860 0.9117 1\n O O64 1 0.7379 0.0938 0.2894 1\n O O65 1 0.7457 0.4104 0.0091 1\n O O66 1 0.7379 0.9062 0.7894 1\n O O67 1 0.7427 0.0597 0.4836 1\n O O68 1 0.7384 0.4005 0.2094 1\n O O69 1 0.7457 0.5896 0.5091 1\n O O70 1 0.7427 0.9403 0.9836 1\n O O71 1 0.7384 0.5995 0.7094 1\n O O72 1 0.8619 0.1824 0.0927 1\n O O73 1 0.8619 0.8176 0.5927 1\n O O74 1 0.8755 0.7209 0.3135 1\n O O75 1 0.8755 0.2791 0.8135 1\n O O76 1 0.9493 0.9135 0.1598 1\n O O77 1 0.9493 0.0865 0.6598 1\n O O78 1 0.9942 0.3949 0.3933 1\n O O79 1 0.9942 0.6051 0.8933 1\n", "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O48\"\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0031 0.0082 0.0065 1.0000\n Li Li2 1.0000 0.9799 0.1077 0.2438 1.0000\n Li Li3 1.0000 0.0031 0.9918 0.5065 1.0000\n Li Li4 1.0000 0.9799 0.8923 0.7438 1.0000\n Li Li5 1.0000 0.2756 0.8046 0.0613 1.0000\n Li Li6 1.0000 0.2756 0.1954 0.5613 1.0000\n Li Li7 1.0000 0.5093 0.5061 0.9988 1.0000\n Li Li8 1.0000 0.5075 0.4066 0.2628 1.0000\n Li Li9 1.0000 0.5093 0.4939 0.4988 1.0000\n Li Li10 1.0000 0.5075 0.5934 0.7628 1.0000\n Li Li11 1.0000 0.7180 0.8005 0.4426 1.0000\n Li Li12 1.0000 0.7180 0.1995 0.9426 1.0000\n Mn Mn1 1.0000 0.7122 0.0023 0.1423 1.0000\n Mn Mn2 1.0000 0.7122 0.9977 0.6423 1.0000\n Mn Mn3 1.0000 0.7951 0.4989 0.3545 1.0000\n Mn Mn4 1.0000 0.7951 0.5011 0.8545 1.0000\n V V1 1.0000 0.2115 0.5003 0.1449 1.0000\n V V2 1.0000 0.2115 0.4997 0.6449 1.0000\n V V3 1.0000 0.2864 0.9971 0.3543 1.0000\n V V4 1.0000 0.2864 0.0029 0.8543 1.0000\n P P1 1.0000 0.0042 0.8051 0.2491 1.0000\n P P2 1.0000 0.0042 0.1949 0.7491 1.0000\n P P3 1.0000 0.1633 0.3525 0.3947 1.0000\n P P4 1.0000 0.1633 0.6475 0.8947 1.0000\n P P5 1.0000 0.2990 0.1513 0.0897 1.0000\n P P6 1.0000 0.3508 0.8487 0.5983 1.0000\n P P7 1.0000 0.4969 0.7096 0.2501 1.0000\n P P8 1.0000 0.4969 0.2904 0.7501 1.0000\n P P9 1.0000 0.6479 0.1425 0.3967 1.0000\n P P10 1.0000 0.6479 0.8575 0.8967 1.0000\n P P11 1.0000 0.8394 0.3591 0.1067 1.0000\n P P12 1.0000 0.8394 0.6409 0.6067 1.0000\n O O1 1.0000 0.0029 0.4242 0.1119 1.0000\n O O2 1.0000 0.0029 0.5758 0.6119 1.0000\n O O3 1.0000 0.0767 0.9150 0.3356 1.0000\n O O4 1.0000 0.0767 0.0850 0.8356 1.0000\n O O5 1.0000 0.1306 0.7039 0.1928 1.0000\n O O6 1.0000 0.1306 0.2961 0.6928 1.0000\n O O7 1.0000 0.1664 0.1738 0.4102 1.0000\n O O8 1.0000 0.1664 0.8262 0.9102 1.0000\n O O9 1.0000 0.2583 0.4017 0.2909 1.0000\n O O10 1.0000 0.2532 0.0608 0.0153 1.0000\n O O11 1.0000 0.2540 0.4070 0.4932 1.0000\n O O12 1.0000 0.2583 0.5983 0.7909 1.0000\n O O13 1.0000 0.2532 0.9392 0.5153 1.0000\n O O14 1.0000 0.2792 0.0950 0.2111 1.0000\n O O15 1.0000 0.2540 0.5930 0.9932 1.0000\n O O16 1.0000 0.2792 0.9050 0.7111 1.0000\n O O17 1.0000 0.3293 0.3232 0.0832 1.0000\n O O18 1.0000 0.3293 0.6768 0.5832 1.0000\n O O19 1.0000 0.3675 0.8127 0.3071 1.0000\n O O20 1.0000 0.3675 0.1873 0.8071 1.0000\n O O21 1.0000 0.4272 0.6039 0.1638 1.0000\n O O22 1.0000 0.4272 0.3961 0.6638 1.0000\n O O23 1.0000 0.4776 0.0823 0.3983 1.0000\n O O24 1.0000 0.4776 0.9177 0.8983 1.0000\n O O25 1.0000 0.5243 0.1205 0.0840 1.0000\n O O26 1.0000 0.5243 0.8795 0.5840 1.0000\n O O27 1.0000 0.5594 0.6117 0.3418 1.0000\n O O28 1.0000 0.5594 0.3883 0.8418 1.0000\n O O29 1.0000 0.6153 0.8108 0.1904 1.0000\n O O30 1.0000 0.6153 0.1892 0.6904 1.0000\n O O31 1.0000 0.6316 0.3140 0.4117 1.0000\n O O32 1.0000 0.6316 0.6860 0.9117 1.0000\n O O33 1.0000 0.7379 0.0938 0.2894 1.0000\n O O34 1.0000 0.7457 0.4104 0.0091 1.0000\n O O35 1.0000 0.7379 0.9062 0.7894 1.0000\n O O36 1.0000 0.7427 0.0597 0.4836 1.0000\n O O37 1.0000 0.7384 0.4005 0.2094 1.0000\n O O38 1.0000 0.7457 0.5896 0.5091 1.0000\n O O39 1.0000 0.7427 0.9403 0.9836 1.0000\n O O40 1.0000 0.7384 0.5995 0.7094 1.0000\n O O41 1.0000 0.8619 0.1824 0.0927 1.0000\n O O42 1.0000 0.8619 0.8176 0.5927 1.0000\n O O43 1.0000 0.8755 0.7209 0.3135 1.0000\n O O44 1.0000 0.8755 0.2791 0.8135 1.0000\n O O45 1.0000 0.9493 0.9135 0.1598 1.0000\n O O46 1.0000 0.9493 0.0865 0.6598 1.0000\n O O47 1.0000 0.9942 0.3949 0.3933 1.0000\n O O48 1.0000 0.9942 0.6051 0.8933 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5d795142-cadb-4070-86cb-1f48abb01dd3", "mp_id": "mp-1177564", "action_prompt": "Rotate all surrounding atoms within 3.3022 angstrom of the center atom at index 51 by 262.6777 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 907.4513\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.4866 0.6545 1\n Li Li1 1 0.9192 0.9144 0.3082 1\n Li Li2 1 0.8189 0.2206 0.8223 1\n Li Li3 1 0.6805 0.7195 0.6774 1\n Li Li4 1 0.5791 0.4144 0.1908 1\n Li Li5 1 0.5651 0.9875 0.8460 1\n Li Li6 1 0.4350 0.0146 0.1532 1\n Li Li7 1 0.4204 0.5847 0.8082 1\n Li Li8 1 0.3188 0.2804 0.3222 1\n Li Li9 1 0.1806 0.7792 0.1772 1\n Li Li10 1 0.0815 0.0848 0.6917 1\n Li Li11 1 0.0646 0.5126 0.3454 1\n Mn Mn12 1 0.7461 0.4728 0.3934 1\n Mn Mn13 1 0.2541 0.5275 0.6055 1\n Mn Mn14 1 0.2465 0.4634 0.1099 1\n Mn Mn15 1 0.2475 0.0295 0.8943 1\n V V16 1 0.7564 0.9731 0.1044 1\n V V17 1 0.7549 0.5352 0.8916 1\n V V18 1 0.7447 0.0363 0.6092 1\n V V19 1 0.2549 0.9638 0.3903 1\n P P20 1 0.9565 0.7511 0.5100 1\n P P21 1 0.8856 0.6182 0.1523 1\n P P22 1 0.8853 0.8904 0.8530 1\n P P23 1 0.6150 0.1185 0.3486 1\n P P24 1 0.6159 0.3895 0.6467 1\n P P25 1 0.5427 0.2512 0.9909 1\n P P26 1 0.4570 0.7499 0.0092 1\n P P27 1 0.3819 0.6112 0.3514 1\n P P28 1 0.3852 0.8808 0.6493 1\n P P29 1 0.1164 0.1098 0.1482 1\n P P30 1 0.1158 0.3815 0.8520 1\n P P31 1 0.0442 0.2486 0.4902 1\n O O32 1 0.9486 0.1090 0.1033 1\n O O33 1 0.9517 0.1301 0.5566 1\n O O34 1 0.9500 0.3316 0.3997 1\n O O35 1 0.9437 0.4190 0.8137 1\n O O36 1 0.8966 0.6384 0.4163 1\n O O37 1 0.8736 0.7960 0.1692 1\n O O38 1 0.8611 0.5799 0.0299 1\n O O39 1 0.8715 0.0068 0.7541 1\n O O40 1 0.8261 0.7305 0.8123 1\n O O41 1 0.8131 0.8241 0.5648 1\n O O42 1 0.7682 0.5275 0.2217 1\n O O43 1 0.7647 0.9508 0.9372 1\n O O44 1 0.7384 0.4519 0.5645 1\n O O45 1 0.7293 0.0306 0.2762 1\n O O46 1 0.6876 0.3220 0.9337 1\n O O47 1 0.6735 0.2301 0.6877 1\n O O48 1 0.6408 0.0796 0.4700 1\n O O49 1 0.6281 0.5056 0.7471 1\n O O50 1 0.6228 0.2978 0.3330 1\n O O51 1 0.6006 0.1389 0.0818 1\n O O52 1 0.5541 0.8363 0.0992 1\n O O53 1 0.5579 0.9193 0.6882 1\n O O54 1 0.5483 0.6127 0.3964 1\n O O55 1 0.5485 0.6319 0.9434 1\n O O56 1 0.4545 0.3724 0.0544 1\n O O57 1 0.4488 0.3861 0.6017 1\n O O58 1 0.4421 0.0798 0.3110 1\n O O59 1 0.4464 0.1666 0.8985 1\n O O60 1 0.3978 0.8625 0.9167 1\n O O61 1 0.3776 0.7012 0.6660 1\n O O62 1 0.3710 0.4936 0.2502 1\n O O63 1 0.3621 0.9181 0.5273 1\n O O64 1 0.3255 0.7704 0.3105 1\n O O65 1 0.3125 0.6775 0.0649 1\n O O66 1 0.2701 0.9690 0.7191 1\n O O67 1 0.2600 0.5479 0.4332 1\n O O68 1 0.2377 0.0485 0.0672 1\n O O69 1 0.2307 0.4707 0.7808 1\n O O70 1 0.1882 0.1756 0.4363 1\n O O71 1 0.1718 0.2714 0.1894 1\n O O72 1 0.1256 0.9947 0.2484 1\n O O73 1 0.1373 0.4183 0.9750 1\n O O74 1 0.1236 0.2021 0.8341 1\n O O75 1 0.1035 0.3616 0.5841 1\n O O76 1 0.0560 0.5829 0.1916 1\n O O77 1 0.0512 0.6674 0.6005 1\n O O78 1 0.0487 0.8701 0.4442 1\n O O79 1 0.0530 0.8891 0.8976 1\n", "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O48\"\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.4866 0.6545 1.0000\n Li Li2 1.0000 0.9192 0.9144 0.3082 1.0000\n Li Li3 1.0000 0.8189 0.2206 0.8223 1.0000\n Li Li4 1.0000 0.6805 0.7195 0.6774 1.0000\n Li Li5 1.0000 0.7611 0.4137 0.0879 1.0000\n Li Li6 1.0000 0.6922 0.9825 0.0349 1.0000\n Li Li7 1.0000 0.7244 0.0148 0.1893 1.0000\n Li Li8 1.0000 0.4204 0.5847 0.8082 1.0000\n Li Li9 1.0000 0.3188 0.2804 0.3222 1.0000\n Li Li10 1.0000 0.1806 0.7792 0.1772 1.0000\n Li Li11 1.0000 0.0815 0.0848 0.6917 1.0000\n Li Li12 1.0000 0.0646 0.5126 0.3454 1.0000\n Mn Mn1 1.0000 0.7461 0.4728 0.3934 1.0000\n Mn Mn2 1.0000 0.2541 0.5275 0.6055 1.0000\n Mn Mn3 1.0000 0.2465 0.4634 0.1099 1.0000\n Mn Mn4 1.0000 0.2475 0.0295 0.8943 1.0000\n V V1 1.0000 0.6207 0.9723 0.9776 1.0000\n V V2 1.0000 0.7549 0.5352 0.8916 1.0000\n V V3 1.0000 0.7447 0.0363 0.6092 1.0000\n V V4 1.0000 0.2549 0.9638 0.3903 1.0000\n P P1 1.0000 0.9565 0.7511 0.5100 1.0000\n P P2 1.0000 0.8856 0.6182 0.1523 1.0000\n P P3 1.0000 0.8853 0.8904 0.8530 1.0000\n P P4 1.0000 0.9732 0.1166 0.0439 1.0000\n P P5 1.0000 0.6159 0.3895 0.6467 1.0000\n P P6 1.0000 0.8889 0.2454 0.0293 1.0000\n P P7 1.0000 0.4570 0.7499 0.0092 1.0000\n P P8 1.0000 0.3819 0.6112 0.3514 1.0000\n P P9 1.0000 0.3852 0.8808 0.6493 1.0000\n P P10 1.0000 0.1164 0.1098 0.1482 1.0000\n P P11 1.0000 0.1158 0.3815 0.8520 1.0000\n P P12 1.0000 0.0442 0.2486 0.4902 1.0000\n O O1 1.0000 0.5777 0.1073 0.8356 1.0000\n O O2 1.0000 0.9517 0.1301 0.5566 1.0000\n O O3 1.0000 0.9500 0.3316 0.3997 1.0000\n O O4 1.0000 0.9437 0.4190 0.8137 1.0000\n O O5 1.0000 0.8966 0.6384 0.4163 1.0000\n O O6 1.0000 0.8736 0.7960 0.1692 1.0000\n O O7 1.0000 0.8611 0.5799 0.0299 1.0000\n O O8 1.0000 0.8715 0.0068 0.7541 1.0000\n O O9 1.0000 0.8261 0.7305 0.8123 1.0000\n O O10 1.0000 0.8131 0.8241 0.5648 1.0000\n O O11 1.0000 0.7682 0.5275 0.2217 1.0000\n O O12 1.0000 0.7897 0.9444 0.8854 1.0000\n O O13 1.0000 0.7384 0.4519 0.5645 1.0000\n O O14 1.0000 0.8529 0.0287 0.9706 1.0000\n O O15 1.0000 0.7875 0.3159 0.9343 1.0000\n O O16 1.0000 0.6735 0.2301 0.6877 1.0000\n O O17 1.0000 0.6408 0.0796 0.4700 1.0000\n O O18 1.0000 0.6281 0.5056 0.7471 1.0000\n O O19 1.0000 0.6228 0.2978 0.3330 1.0000\n O O20 1.0000 0.6006 0.1389 0.0818 1.0000\n O O21 1.0000 0.6421 0.8364 0.1186 1.0000\n O O22 1.0000 0.5579 0.9193 0.6882 1.0000\n O O23 1.0000 0.5483 0.6127 0.3964 1.0000\n O O24 1.0000 0.5485 0.6319 0.9434 1.0000\n O O25 1.0000 0.5877 0.3732 0.1890 1.0000\n O O26 1.0000 0.4488 0.3861 0.6017 1.0000\n O O27 1.0000 0.9461 0.0790 0.1686 1.0000\n O O28 1.0000 0.7724 0.1618 0.1055 1.0000\n O O29 1.0000 0.3978 0.8625 0.9167 1.0000\n O O30 1.0000 0.3776 0.7012 0.6660 1.0000\n O O31 1.0000 0.3710 0.4936 0.2502 1.0000\n O O32 1.0000 0.3621 0.9181 0.5273 1.0000\n O O33 1.0000 0.3255 0.7704 0.3105 1.0000\n O O34 1.0000 0.3125 0.6775 0.0649 1.0000\n O O35 1.0000 0.2701 0.9690 0.7191 1.0000\n O O36 1.0000 0.2600 0.5479 0.4332 1.0000\n O O37 1.0000 0.6339 0.0502 0.3366 1.0000\n O O38 1.0000 0.2307 0.4707 0.7808 1.0000\n O O39 1.0000 0.1882 0.1756 0.4363 1.0000\n O O40 1.0000 0.1718 0.2714 0.1894 1.0000\n O O41 1.0000 0.1256 0.9947 0.2484 1.0000\n O O42 1.0000 0.1373 0.4183 0.9750 1.0000\n O O43 1.0000 0.1236 0.2021 0.8341 1.0000\n O O44 1.0000 0.1035 0.3616 0.5841 1.0000\n O O45 1.0000 0.0560 0.5829 0.1916 1.0000\n O O46 1.0000 0.0512 0.6674 0.6005 1.0000\n O O47 1.0000 0.0487 0.8701 0.4442 1.0000\n O O48 1.0000 0.0530 0.8891 0.8976 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "18a4e2a9-858b-4c22-ae09-8e521f3547b3", "mp_id": "mp-1177801", "action_prompt": "Rotate all surrounding atoms within 2.7997 angstrom of the center atom at index 21 by 138.9094 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2VCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr3O8\n_chemical_formula_sum 'Li4 V2 Cr6 O16'\n_cell_volume 300.5275\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.7499 0.2500 1\n Li Li1 1 0.7501 0.2499 0.7500 1\n Li Li2 1 0.7500 0.7499 0.2500 1\n Li Li3 1 0.2499 0.2500 0.7501 1\n V V4 1 0.9999 0.9999 0.0002 1\n V V5 1 0.4999 0.5000 0.5001 1\n Cr Cr6 1 0.4999 0.0001 0.0000 1\n Cr Cr7 1 1.0000 0.0002 0.4998 1\n Cr Cr8 1 0.5001 0.9999 0.5001 1\n Cr Cr9 1 0.0002 0.4999 0.4999 1\n Cr Cr10 1 0.5000 0.5003 0.9997 1\n Cr Cr11 1 0.9997 0.5000 0.0001 1\n O O12 1 0.3794 0.8478 0.3936 1\n O O13 1 0.8794 0.3478 0.8935 1\n O O14 1 0.1207 0.6521 0.1064 1\n O O15 1 0.6208 0.1521 0.6064 1\n O O16 1 0.8729 0.8603 0.3939 1\n O O17 1 0.3727 0.3604 0.8939 1\n O O18 1 0.6269 0.6398 0.1061 1\n O O19 1 0.1271 0.1397 0.6061 1\n O O20 1 0.8487 0.3770 0.3975 1\n O O21 1 0.3487 0.8770 0.8975 1\n O O22 1 0.3770 0.3768 0.3976 1\n O O23 1 0.8768 0.8769 0.8976 1\n O O24 1 0.1231 0.1230 0.1025 1\n O O25 1 0.6233 0.6229 0.6024 1\n O O26 1 0.6514 0.1232 0.1024 1\n O O27 1 0.1513 0.6231 0.6024 1\n", "output": "data_image0\n_chemical_formula_structural Li4V2Cr6O16\n_chemical_formula_sum \"Li4 V2 Cr6 O16\"\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.7499 0.2500 1.0000\n Li Li2 1.0000 0.7501 0.2499 0.7500 1.0000\n Li Li3 1.0000 0.7500 0.7499 0.2500 1.0000\n Li Li4 1.0000 0.5849 0.0943 0.2357 1.0000\n V V1 1.0000 0.8761 0.6252 0.6222 1.0000\n V V2 1.0000 0.4999 0.5000 0.5001 1.0000\n Cr Cr1 1.0000 0.3803 0.2783 0.9608 1.0000\n Cr Cr2 1.0000 1.0000 0.0002 0.4998 1.0000\n Cr Cr3 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr4 1.0000 0.0002 0.4999 0.4999 1.0000\n Cr Cr5 1.0000 0.1528 0.2566 0.9378 1.0000\n Cr Cr6 1.0000 0.9997 0.5000 0.0001 1.0000\n O O1 1.0000 0.3794 0.8478 0.3936 1.0000\n O O2 1.0000 0.3512 0.2176 0.0801 1.0000\n O O3 1.0000 0.6797 0.9911 0.6492 1.0000\n O O4 1.0000 0.6208 0.1521 0.6064 1.0000\n O O5 1.0000 0.8729 0.8603 0.3939 1.0000\n O O6 1.0000 0.3727 0.3604 0.8939 1.0000\n O O7 1.0000 0.1735 0.9988 0.6536 1.0000\n O O8 1.0000 0.1271 0.1397 0.6061 1.0000\n O O9 1.0000 0.8487 0.3770 0.3975 1.0000\n O O10 1.0000 0.3487 0.8770 0.8975 1.0000\n O O11 1.0000 0.3770 0.3768 0.3976 1.0000\n O O12 1.0000 0.8767 0.8772 0.8975 1.0000\n O O13 1.0000 0.1539 0.3317 0.8317 1.0000\n O O14 1.0000 0.6233 0.6229 0.6024 1.0000\n O O15 1.0000 0.6514 0.1232 0.1024 1.0000\n O O16 1.0000 0.1513 0.6231 0.6024 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "536c1120-afdd-419d-a977-5ff7f19ae16a", "mp_id": "mp-1178026", "action_prompt": "Rotate all surrounding atoms within 3.7650 angstrom of the center atom at index 3 by 184.6218 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Co3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co3TeO8\n_chemical_formula_sum 'Li2 Co3 Te1 O8'\n_cell_volume 156.7503\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.0000 1\n Co Co3 1 0.5000 0.0000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.4377 0.7063 0.1935 1\n O O7 1 0.0137 0.7740 0.7798 1\n O O8 1 0.0088 0.2474 0.7897 1\n O O9 1 0.5444 0.7666 0.7741 1\n O O10 1 0.4556 0.2334 0.2259 1\n O O11 1 0.9912 0.7526 0.2103 1\n O O12 1 0.9863 0.2260 0.2202 1\n O O13 1 0.5623 0.2937 0.8065 1\n", "output": "data_image0\n_chemical_formula_structural Li2Co3TeO8\n_chemical_formula_sum \"Li2 Co3 Te1 O8\"\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3812 0.6655 0.5250 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.5338 0.5247 0.0720 1.0000\n Co Co2 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co3 1.0000 0.0040 0.5081 0.0237 1.0000\n Te Te1 1.0000 0.0299 0.0166 0.0483 1.0000\n O O1 1.0000 0.2319 0.5904 0.8556 1.0000\n O O2 1.0000 0.6102 0.2811 0.3428 1.0000\n O O3 1.0000 0.0823 0.7394 0.3089 1.0000\n O O4 1.0000 0.0417 0.2598 0.2966 1.0000\n O O5 1.0000 0.7287 0.0875 0.8007 1.0000\n O O6 1.0000 0.6881 0.6079 0.7884 1.0000\n O O7 1.0000 0.1602 0.0662 0.7545 1.0000\n O O8 1.0000 0.5384 0.7570 0.2417 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2c130ea4-a493-4c09-9208-2484daeaaf59", "mp_id": "mp-1178085", "action_prompt": "Rotate all surrounding atoms within 2.9308 angstrom of the center atom at index 14 by 310.3119 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li11Fe5(OF11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li11Fe5(OF11)2\n_chemical_formula_sum 'Li11 Fe5 O2 F22'\n_cell_volume 432.6847\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7931 0.1422 0.4415 1\n Li Li1 1 0.1880 0.1552 0.1370 1\n Li Li2 1 0.3129 0.3589 0.8617 1\n Li Li3 1 0.6850 0.3354 0.1442 1\n Li Li4 1 0.2867 0.3481 0.4355 1\n Li Li5 1 0.6924 0.6537 0.9396 1\n Li Li6 1 0.3115 0.6660 0.6327 1\n Li Li7 1 0.6879 0.6569 0.3602 1\n Li Li8 1 0.2014 0.8514 0.3547 1\n Li Li9 1 0.8168 0.8405 0.6347 1\n Li Li10 1 0.1948 0.8522 0.9385 1\n Fe Fe11 1 0.3337 0.0150 0.6330 1\n Fe Fe12 1 0.8155 0.1365 0.8635 1\n Fe Fe13 1 0.8144 0.4846 0.6337 1\n Fe Fe14 1 0.1802 0.5201 0.1355 1\n Fe Fe15 1 0.7073 0.9733 0.1368 1\n O O16 1 0.6422 0.0106 0.7380 1\n O O17 1 0.9742 0.0167 0.0051 1\n F F18 1 0.1520 0.1727 0.7602 1\n F F19 1 0.4471 0.1693 0.5008 1\n F F20 1 0.5336 0.1695 0.0106 1\n F F21 1 0.8437 0.1561 0.2461 1\n F F22 1 0.3364 0.3453 0.2379 1\n F F23 1 0.0222 0.3434 0.0132 1\n F F24 1 0.9472 0.3298 0.5116 1\n F F25 1 0.6672 0.3366 0.7706 1\n F F26 1 0.4820 0.4914 0.0128 1\n F F27 1 0.1338 0.5001 0.7384 1\n F F28 1 0.8686 0.5005 0.2425 1\n F F29 1 0.5054 0.5075 0.5137 1\n F F30 1 0.3472 0.6614 0.2613 1\n F F31 1 0.0375 0.6653 0.0066 1\n F F32 1 0.9618 0.6537 0.5201 1\n F F33 1 0.6550 0.6525 0.7419 1\n F F34 1 0.1595 0.8450 0.7386 1\n F F35 1 0.4702 0.8379 0.5137 1\n F F36 1 0.5313 0.8294 0.0119 1\n F F37 1 0.8579 0.8300 0.2640 1\n F F38 1 0.0206 0.9868 0.5093 1\n F F39 1 0.3824 0.9987 0.2364 1\n", "output": "data_image0\n_chemical_formula_structural Li11Fe5O2F22\n_chemical_formula_sum \"Li11 Fe5 O2 F22\"\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7931 0.1422 0.4415 1.0000\n Li Li2 1.0000 0.1880 0.1552 0.1370 1.0000\n Li Li3 1.0000 0.3129 0.3589 0.8617 1.0000\n Li Li4 1.0000 0.6850 0.3354 0.1442 1.0000\n Li Li5 1.0000 0.2867 0.3481 0.4355 1.0000\n Li Li6 1.0000 0.6924 0.6537 0.9396 1.0000\n Li Li7 1.0000 0.3115 0.6660 0.6327 1.0000\n Li Li8 1.0000 0.6879 0.6569 0.3602 1.0000\n Li Li9 1.0000 0.2014 0.8514 0.3547 1.0000\n Li Li10 1.0000 0.8168 0.8405 0.6347 1.0000\n Li Li11 1.0000 0.1948 0.8522 0.9385 1.0000\n Fe Fe1 1.0000 0.3337 0.0150 0.6330 1.0000\n Fe Fe2 1.0000 0.8155 0.1365 0.8635 1.0000\n Fe Fe3 1.0000 0.8144 0.4846 0.6337 1.0000\n Fe Fe4 1.0000 0.1802 0.5201 0.1355 1.0000\n Fe Fe5 1.0000 0.7073 0.9733 0.1368 1.0000\n O O1 1.0000 0.6422 0.0106 0.7380 1.0000\n O O2 1.0000 0.9742 0.0167 0.0051 1.0000\n F F1 1.0000 0.1520 0.1727 0.7602 1.0000\n F F2 1.0000 0.4471 0.1693 0.5008 1.0000\n F F3 1.0000 0.5336 0.1695 0.0106 1.0000\n F F4 1.0000 0.8437 0.1561 0.2461 1.0000\n F F5 1.0000 0.1371 0.3455 0.2661 1.0000\n F F6 1.0000 0.2487 0.3432 0.9933 1.0000\n F F7 1.0000 0.9472 0.3298 0.5116 1.0000\n F F8 1.0000 0.6672 0.3366 0.7706 1.0000\n F F9 1.0000 0.5511 0.4927 0.1815 1.0000\n F F10 1.0000 0.1338 0.5001 0.7384 1.0000\n F F11 1.0000 0.4797 0.5024 0.4874 1.0000\n F F12 1.0000 0.5054 0.5075 0.5137 1.0000\n F F13 1.0000 0.1124 0.6616 0.2839 1.0000\n F F14 1.0000 0.2695 0.6652 0.9937 1.0000\n F F15 1.0000 0.9618 0.6537 0.5201 1.0000\n F F16 1.0000 0.6550 0.6525 0.7419 1.0000\n F F17 1.0000 0.1595 0.8450 0.7386 1.0000\n F F18 1.0000 0.4702 0.8379 0.5137 1.0000\n F F19 1.0000 0.5313 0.8294 0.0119 1.0000\n F F20 1.0000 0.8579 0.8300 0.2640 1.0000\n F F21 1.0000 0.0206 0.9868 0.5093 1.0000\n F F22 1.0000 0.3824 0.9987 0.2364 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9b2b8e80-b47a-4da6-b343-f495331ee725", "mp_id": "mp-1178148", "action_prompt": "Rotate all surrounding atoms within 3.6198 angstrom of the center atom at index 22 by 145.4460 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KLi(WO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi(WO3)3\n_chemical_formula_sum 'K2 Li2 W6 O18'\n_cell_volume 398.3012\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9938 0.9971 0.2693 1\n K K1 1 0.9972 0.0033 0.7673 1\n Li Li2 1 0.5914 0.2988 0.2507 1\n Li Li3 1 0.2957 0.6978 0.7491 1\n W W4 1 0.9950 0.4975 0.4980 1\n W W5 1 0.9952 0.4962 0.0019 1\n W W6 1 0.4973 0.5030 0.5020 1\n W W7 1 0.4986 0.5030 0.9978 1\n W W8 1 0.5005 0.9991 0.9999 1\n W W9 1 0.5013 0.0001 0.5000 1\n O O10 1 0.9954 0.4963 0.7499 1\n O O11 1 0.7956 0.2160 0.0085 1\n O O12 1 0.7984 0.2161 0.4921 1\n O O13 1 0.7935 0.5768 0.4930 1\n O O14 1 0.4995 0.0035 0.7428 1\n O O15 1 0.7967 0.5798 0.0058 1\n O O16 1 0.4240 0.2045 0.0167 1\n O O17 1 0.4238 0.2207 0.4826 1\n O O18 1 0.4977 0.4955 0.7572 1\n O O19 1 0.4992 0.5038 0.2423 1\n O O20 1 0.5836 0.8007 0.9898 1\n O O21 1 0.5836 0.7846 0.5092 1\n O O22 1 0.2039 0.4232 0.5072 1\n O O23 1 0.4990 0.9971 0.2576 1\n O O24 1 0.2014 0.4205 0.9944 1\n O O25 1 0.2072 0.7803 0.9840 1\n O O26 1 0.2045 0.7802 0.5145 1\n O O27 1 0.0024 0.5045 0.2501 1\n", "output": "data_image0\n_chemical_formula_structural K2Li2W6O18\n_chemical_formula_sum \"K2 Li2 W6 O18\"\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4342 0.2804 0.2693 1.0000\n K K2 1.0000 0.0820 0.4232 0.7673 1.0000\n Li Li1 1.0000 0.5914 0.2988 0.2507 1.0000\n Li Li2 1.0000 0.9787 0.1680 0.7491 1.0000\n W W1 1.0000 0.7601 0.8545 0.4980 1.0000\n W W2 1.0000 0.9952 0.4962 0.0019 1.0000\n W W3 1.0000 0.0052 0.5232 0.5020 1.0000\n W W4 1.0000 0.4986 0.5030 0.9978 1.0000\n W W5 1.0000 0.5005 0.9991 0.9999 1.0000\n W W6 1.0000 0.5013 0.0001 0.5000 1.0000\n O O1 1.0000 0.7607 0.8562 0.7499 1.0000\n O O2 1.0000 0.7956 0.2160 0.0085 1.0000\n O O3 1.0000 0.0422 0.0490 0.4921 1.0000\n O O4 1.0000 0.7935 0.5768 0.4930 1.0000\n O O5 1.0000 0.4995 0.0035 0.7428 1.0000\n O O6 1.0000 0.7967 0.5798 0.0058 1.0000\n O O7 1.0000 0.4240 0.2045 0.0167 1.0000\n O O8 1.0000 0.2263 0.7992 0.4826 1.0000\n O O9 1.0000 0.0100 0.5322 0.7572 1.0000\n O O10 1.0000 0.0037 0.5236 0.2423 1.0000\n O O11 1.0000 0.5836 0.8007 0.9898 1.0000\n O O12 1.0000 0.7781 0.2564 0.5092 1.0000\n O O13 1.0000 0.2039 0.4232 0.5072 1.0000\n O O14 1.0000 0.4990 0.9971 0.2576 1.0000\n O O15 1.0000 0.2014 0.4205 0.9944 1.0000\n O O16 1.0000 0.2072 0.7803 0.9840 1.0000\n O O17 1.0000 0.9704 0.0140 0.5145 1.0000\n O O18 1.0000 0.2515 0.1984 0.2501 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0d10f35d-ece7-41ad-b721-46bb74afb792", "mp_id": "mp-1178259", "action_prompt": "Rotate all surrounding atoms within 3.1166 angstrom of the center atom at index 19 by 163.7893 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_FeCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCo3O8\n_chemical_formula_sum 'Fe4 Co12 O32'\n_cell_volume 531.9673\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.1264 0.8765 0.3763 1\n Fe Fe1 1 0.3762 0.1264 0.8751 1\n Fe Fe2 1 0.6266 0.6261 0.6223 1\n Fe Fe3 1 0.8765 0.3754 0.1266 1\n Co Co4 1 0.1203 0.1275 0.6265 1\n Co Co5 1 0.1244 0.3796 0.8715 1\n Co Co6 1 0.1282 0.6269 0.1189 1\n Co Co7 1 0.3699 0.3739 0.6174 1\n Co Co8 1 0.3749 0.6174 0.3678 1\n Co Co9 1 0.3760 0.8705 0.1232 1\n Co Co10 1 0.6175 0.3680 0.3761 1\n Co Co11 1 0.6265 0.1201 0.1297 1\n Co Co12 1 0.6315 0.8753 0.8798 1\n Co Co13 1 0.8689 0.1229 0.3793 1\n Co Co14 1 0.8751 0.8821 0.6344 1\n Co Co15 1 0.8798 0.6329 0.8762 1\n O O16 1 0.1081 0.1141 0.3950 1\n O O17 1 0.1072 0.9001 0.6262 1\n O O18 1 0.1158 0.6096 0.8853 1\n O O19 1 0.1360 0.1446 0.8590 1\n O O20 1 0.1144 0.3925 0.1078 1\n O O21 1 0.1370 0.3599 0.6371 1\n O O22 1 0.1390 0.6401 0.3543 1\n O O23 1 0.1489 0.8563 0.1206 1\n O O24 1 0.3594 0.1388 0.6403 1\n O O25 1 0.3579 0.3629 0.8564 1\n O O26 1 0.3626 0.6350 0.1368 1\n O O27 1 0.3740 0.6020 0.5963 1\n O O28 1 0.3669 0.8566 0.3522 1\n O O29 1 0.3834 0.3828 0.3845 1\n O O30 1 0.3900 0.1101 0.1088 1\n O O31 1 0.3911 0.8904 0.8906 1\n O O32 1 0.6006 0.3764 0.6023 1\n O O33 1 0.6046 0.5977 0.3752 1\n O O34 1 0.6104 0.8894 0.1124 1\n O O35 1 0.6369 0.3517 0.1421 1\n O O36 1 0.6126 0.1105 0.8921 1\n O O37 1 0.6352 0.1356 0.3636 1\n O O38 1 0.6440 0.8736 0.6523 1\n O O39 1 0.6500 0.6473 0.8732 1\n O O40 1 0.8579 0.3529 0.3634 1\n O O41 1 0.8545 0.1204 0.1493 1\n O O42 1 0.8642 0.8661 0.8673 1\n O O43 1 0.8853 0.8932 0.3985 1\n O O44 1 0.8765 0.6523 0.6474 1\n O O45 1 0.8849 0.1149 0.6141 1\n O O46 1 0.8930 0.3940 0.8892 1\n O O47 1 0.8986 0.6268 0.1058 1\n", "output": "data_image0\n_chemical_formula_structural Fe4Co12O32\n_chemical_formula_sum \"Fe4 Co12 O32\"\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.1264 0.8765 0.3763 1.0000\n Fe Fe2 1.0000 0.9101 0.2283 0.8751 1.0000\n Fe Fe3 1.0000 0.6266 0.6261 0.6223 1.0000\n Fe Fe4 1.0000 0.8765 0.3754 0.1266 1.0000\n Co Co1 1.0000 0.1565 0.1589 0.6265 1.0000\n Co Co2 1.0000 0.0810 0.9160 0.8715 1.0000\n Co Co3 1.0000 0.1282 0.6269 0.1189 1.0000\n Co Co4 1.0000 0.3699 0.3739 0.6174 1.0000\n Co Co5 1.0000 0.3749 0.6174 0.3678 1.0000\n Co Co6 1.0000 0.3760 0.8705 0.1232 1.0000\n Co Co7 1.0000 0.6175 0.3680 0.3761 1.0000\n Co Co8 1.0000 0.6265 0.1201 0.1297 1.0000\n Co Co9 1.0000 0.6315 0.8753 0.8798 1.0000\n Co Co10 1.0000 0.8689 0.1229 0.3793 1.0000\n Co Co11 1.0000 0.8751 0.8821 0.6344 1.0000\n Co Co12 1.0000 0.8798 0.6329 0.8762 1.0000\n O O1 1.0000 0.1081 0.1141 0.3950 1.0000\n O O2 1.0000 0.9514 0.4147 0.6262 1.0000\n O O3 1.0000 0.1158 0.6096 0.8853 1.0000\n O O4 1.0000 0.1360 0.1446 0.8590 1.0000\n O O5 1.0000 0.0885 0.9083 0.1078 1.0000\n O O6 1.0000 0.0749 0.9406 0.6371 1.0000\n O O7 1.0000 0.1390 0.6401 0.3543 1.0000\n O O8 1.0000 0.1489 0.8563 0.1206 1.0000\n O O9 1.0000 0.9233 0.2141 0.6403 1.0000\n O O10 1.0000 0.8612 0.9968 0.8564 1.0000\n O O11 1.0000 0.3626 0.6350 0.1368 1.0000\n O O12 1.0000 0.3740 0.6020 0.5963 1.0000\n O O13 1.0000 0.3669 0.8566 0.3522 1.0000\n O O14 1.0000 0.3834 0.3828 0.3845 1.0000\n O O15 1.0000 0.9029 0.2552 0.1088 1.0000\n O O16 1.0000 0.6805 0.4999 0.8906 1.0000\n O O17 1.0000 0.6006 0.3764 0.6023 1.0000\n O O18 1.0000 0.6046 0.5977 0.3752 1.0000\n O O19 1.0000 0.6104 0.8894 0.1124 1.0000\n O O20 1.0000 0.6369 0.3517 0.1421 1.0000\n O O21 1.0000 0.6126 0.1105 0.8921 1.0000\n O O22 1.0000 0.6352 0.1356 0.3636 1.0000\n O O23 1.0000 0.6440 0.8736 0.6523 1.0000\n O O24 1.0000 0.6500 0.6473 0.8732 1.0000\n O O25 1.0000 0.8579 0.3529 0.3634 1.0000\n O O26 1.0000 0.8545 0.1204 0.1493 1.0000\n O O27 1.0000 0.8642 0.8661 0.8673 1.0000\n O O28 1.0000 0.8853 0.8932 0.3985 1.0000\n O O29 1.0000 0.8765 0.6523 0.6474 1.0000\n O O30 1.0000 0.4246 0.3827 0.6141 1.0000\n O O31 1.0000 0.3377 0.1147 0.8892 1.0000\n O O32 1.0000 0.8986 0.6268 0.1058 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "05d962df-638c-4c6a-95b7-750b7bda434a", "mp_id": "mp-1178586", "action_prompt": "Rotate all surrounding atoms within 3.4389 angstrom of the center atom at index 27 by 225.9624 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca9(WO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9(WO3)20\n_chemical_formula_sum 'Ca9 W20 O60'\n_cell_volume 1164.6436\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1661 0.1661 0.3734 1\n Ca Ca1 1 0.6624 0.6624 0.3157 1\n Ca Ca2 1 0.4868 0.4868 0.8494 1\n Ca Ca3 1 0.0396 0.0396 0.7906 1\n Ca Ca4 1 0.2499 0.2499 0.5036 1\n Ca Ca5 1 0.0176 0.0176 0.1451 1\n Ca Ca6 1 0.4725 0.4725 0.2128 1\n Ca Ca7 1 0.8349 0.8349 0.6792 1\n Ca Ca8 1 0.3261 0.3261 0.6360 1\n W W9 1 0.6448 0.1418 0.7981 1\n W W10 1 0.1418 0.6448 0.7981 1\n W W11 1 0.5588 0.0630 0.0834 1\n W W12 1 0.0630 0.5588 0.0834 1\n W W13 1 0.3606 0.8539 0.5735 1\n W W14 1 0.8539 0.3606 0.5735 1\n W W15 1 0.5711 0.0658 0.2890 1\n W W16 1 0.0658 0.5711 0.2890 1\n W W17 1 0.7483 0.2519 0.9993 1\n W W18 1 0.2519 0.7483 0.9993 1\n W W19 1 0.9277 0.4359 0.7115 1\n W W20 1 0.4359 0.9277 0.7115 1\n W W21 1 0.1388 0.6476 0.4256 1\n W W22 1 0.6476 0.1388 0.4256 1\n W W23 1 0.4389 0.9418 0.9171 1\n W W24 1 0.9418 0.4389 0.9171 1\n W W25 1 0.3589 0.8547 0.2035 1\n W W26 1 0.8547 0.3589 0.2035 1\n W W27 1 0.7479 0.2503 0.5012 1\n W W28 1 0.2503 0.7479 0.5012 1\n O O29 1 0.7377 0.1246 0.6580 1\n O O30 1 0.1246 0.7377 0.6580 1\n O O31 1 0.9000 0.5056 0.1551 1\n O O32 1 0.5056 0.9000 0.1551 1\n O O33 1 0.3909 0.3909 0.7762 1\n O O34 1 0.9017 0.9017 0.8181 1\n O O35 1 0.5516 0.1530 0.9364 1\n O O36 1 0.1530 0.5516 0.9364 1\n O O37 1 0.7987 0.3883 0.4707 1\n O O38 1 0.3883 0.7987 0.4707 1\n O O39 1 0.8316 0.8316 0.0546 1\n O O40 1 0.2818 0.2818 0.1227 1\n O O41 1 0.2762 0.7206 0.7331 1\n O O42 1 0.7206 0.2762 0.7331 1\n O O43 1 0.5578 0.9852 0.2311 1\n O O44 1 0.9852 0.5578 0.2311 1\n O O45 1 0.6236 0.6236 0.5726 1\n O O46 1 0.0881 0.0881 0.5717 1\n O O47 1 0.6104 0.2252 0.0070 1\n O O48 1 0.2252 0.6104 0.0070 1\n O O49 1 0.0240 0.4114 0.4259 1\n O O50 1 0.4114 0.0240 0.4259 1\n O O51 1 0.3319 0.3319 0.2499 1\n O O52 1 0.8027 0.8027 0.3256 1\n O O53 1 0.9552 0.3268 0.6451 1\n O O54 1 0.3268 0.9552 0.6451 1\n O O55 1 0.1195 0.7308 0.1594 1\n O O56 1 0.7308 0.1195 0.1594 1\n O O57 1 0.5008 0.5008 0.0393 1\n O O58 1 0.9958 0.9958 0.9665 1\n O O59 1 0.3723 0.7654 0.8434 1\n O O60 1 0.7654 0.3723 0.8434 1\n O O61 1 0.5478 0.1711 0.3512 1\n O O62 1 0.1711 0.5478 0.3512 1\n O O63 1 0.7003 0.7003 0.6748 1\n O O64 1 0.1644 0.1644 0.7512 1\n O O65 1 0.1035 0.4712 0.5710 1\n O O66 1 0.4712 0.1035 0.5710 1\n O O67 1 0.8849 0.2817 0.9892 1\n O O68 1 0.2817 0.8849 0.9892 1\n O O69 1 0.8750 0.8750 0.4266 1\n O O70 1 0.4180 0.4180 0.4131 1\n O O71 1 0.5143 0.9481 0.7723 1\n O O72 1 0.9481 0.5143 0.7723 1\n O O73 1 0.2196 0.7863 0.2613 1\n O O74 1 0.7863 0.2196 0.2613 1\n O O75 1 0.6694 0.6694 0.9440 1\n O O76 1 0.2158 0.2158 0.8793 1\n O O77 1 0.1101 0.7057 0.5259 1\n O O78 1 0.7057 0.1101 0.5259 1\n O O79 1 0.9449 0.3534 0.0588 1\n O O80 1 0.3534 0.9449 0.0588 1\n O O81 1 0.1122 0.1122 0.2198 1\n O O82 1 0.5926 0.5926 0.1864 1\n O O83 1 0.5868 0.0013 0.8519 1\n O O84 1 0.0013 0.5868 0.8519 1\n O O85 1 0.3704 0.7579 0.3481 1\n O O86 1 0.7579 0.3704 0.3481 1\n O O87 1 0.4623 0.4623 0.5460 1\n O O88 1 0.0341 0.0341 0.4612 1\n", "output": "data_image0\n_chemical_formula_structural Ca9W20O60\n_chemical_formula_sum \"Ca9 W20 O60\"\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1661 0.1661 0.3734 1.0000\n Ca Ca2 1.0000 0.6624 0.6624 0.3157 1.0000\n Ca Ca3 1.0000 0.4868 0.4868 0.8494 1.0000\n Ca Ca4 1.0000 0.0396 0.0396 0.7906 1.0000\n Ca Ca5 1.0000 0.2499 0.2499 0.5036 1.0000\n Ca Ca6 1.0000 0.0176 0.0176 0.1451 1.0000\n Ca Ca7 1.0000 0.4725 0.4725 0.2128 1.0000\n Ca Ca8 1.0000 0.8349 0.8349 0.6792 1.0000\n Ca Ca9 1.0000 0.3261 0.3261 0.6360 1.0000\n W W1 1.0000 0.6448 0.1418 0.7981 1.0000\n W W2 1.0000 0.1418 0.6448 0.7981 1.0000\n W W3 1.0000 0.5588 0.0630 0.0834 1.0000\n W W4 1.0000 0.0630 0.5588 0.0834 1.0000\n W W5 1.0000 0.3606 0.8539 0.5735 1.0000\n W W6 1.0000 0.8539 0.3606 0.5735 1.0000\n W W7 1.0000 0.5711 0.0658 0.2890 1.0000\n W W8 1.0000 0.0658 0.5711 0.2890 1.0000\n W W9 1.0000 0.7483 0.2519 0.9993 1.0000\n W W10 1.0000 0.2519 0.7483 0.9993 1.0000\n W W11 1.0000 0.9277 0.4359 0.7115 1.0000\n W W12 1.0000 0.4359 0.9277 0.7115 1.0000\n W W13 1.0000 0.1388 0.6476 0.4256 1.0000\n W W14 1.0000 0.6476 0.1388 0.4256 1.0000\n W W15 1.0000 0.4389 0.9418 0.9171 1.0000\n W W16 1.0000 0.9418 0.4389 0.9171 1.0000\n W W17 1.0000 0.3589 0.8547 0.2035 1.0000\n W W18 1.0000 0.8547 0.3589 0.2035 1.0000\n W W19 1.0000 0.7479 0.2503 0.5012 1.0000\n W W20 1.0000 0.2503 0.7479 0.5012 1.0000\n O O1 1.0000 0.9731 0.1550 0.3723 1.0000\n O O2 1.0000 0.1246 0.7377 0.6580 1.0000\n O O3 1.0000 0.9000 0.5056 0.1551 1.0000\n O O4 1.0000 0.5056 0.9000 0.1551 1.0000\n O O5 1.0000 0.3909 0.3909 0.7762 1.0000\n O O6 1.0000 0.9017 0.9017 0.8181 1.0000\n O O7 1.0000 0.5516 0.1530 0.9364 1.0000\n O O8 1.0000 0.1530 0.5516 0.9364 1.0000\n O O9 1.0000 0.8881 0.1661 0.5741 1.0000\n O O10 1.0000 0.3883 0.7987 0.4707 1.0000\n O O11 1.0000 0.8316 0.8316 0.0546 1.0000\n O O12 1.0000 0.2818 0.2818 0.1227 1.0000\n O O13 1.0000 0.2762 0.7206 0.7331 1.0000\n O O14 1.0000 0.7206 0.2762 0.7331 1.0000\n O O15 1.0000 0.5578 0.9852 0.2311 1.0000\n O O16 1.0000 0.9852 0.5578 0.2311 1.0000\n O O17 1.0000 0.6236 0.6236 0.5726 1.0000\n O O18 1.0000 0.0881 0.0881 0.5717 1.0000\n O O19 1.0000 0.6104 0.2252 0.0070 1.0000\n O O20 1.0000 0.2252 0.6104 0.0070 1.0000\n O O21 1.0000 0.0240 0.4114 0.4259 1.0000\n O O22 1.0000 0.4114 0.0240 0.4259 1.0000\n O O23 1.0000 0.3319 0.3319 0.2499 1.0000\n O O24 1.0000 0.8027 0.8027 0.3256 1.0000\n O O25 1.0000 0.9552 0.3268 0.6451 1.0000\n O O26 1.0000 0.3268 0.9552 0.6451 1.0000\n O O27 1.0000 0.1195 0.7308 0.1594 1.0000\n O O28 1.0000 0.7308 0.1195 0.1594 1.0000\n O O29 1.0000 0.5008 0.5008 0.0393 1.0000\n O O30 1.0000 0.9958 0.9958 0.9665 1.0000\n O O31 1.0000 0.3723 0.7654 0.8434 1.0000\n O O32 1.0000 0.7654 0.3723 0.8434 1.0000\n O O33 1.0000 0.5478 0.1711 0.3512 1.0000\n O O34 1.0000 0.1711 0.5478 0.3512 1.0000\n O O35 1.0000 0.7003 0.7003 0.6748 1.0000\n O O36 1.0000 0.1644 0.1644 0.7512 1.0000\n O O37 1.0000 0.1035 0.4712 0.5710 1.0000\n O O38 1.0000 0.4712 0.1035 0.5710 1.0000\n O O39 1.0000 0.8849 0.2817 0.9892 1.0000\n O O40 1.0000 0.2817 0.8849 0.9892 1.0000\n O O41 1.0000 0.8750 0.8750 0.4266 1.0000\n O O42 1.0000 0.4180 0.4180 0.4131 1.0000\n O O43 1.0000 0.5143 0.9481 0.7723 1.0000\n O O44 1.0000 0.9481 0.5143 0.7723 1.0000\n O O45 1.0000 0.2196 0.7863 0.2613 1.0000\n O O46 1.0000 0.7863 0.2196 0.2613 1.0000\n O O47 1.0000 0.6694 0.6694 0.9440 1.0000\n O O48 1.0000 0.2158 0.2158 0.8793 1.0000\n O O49 1.0000 0.1101 0.7057 0.5259 1.0000\n O O50 1.0000 0.5992 0.3443 0.4303 1.0000\n O O51 1.0000 0.9449 0.3534 0.0588 1.0000\n O O52 1.0000 0.3534 0.9449 0.0588 1.0000\n O O53 1.0000 0.1122 0.1122 0.2198 1.0000\n O O54 1.0000 0.5926 0.5926 0.1864 1.0000\n O O55 1.0000 0.5868 0.0013 0.8519 1.0000\n O O56 1.0000 0.0013 0.5868 0.8519 1.0000\n O O57 1.0000 0.3704 0.7579 0.3481 1.0000\n O O58 1.0000 0.5248 0.3458 0.6261 1.0000\n O O59 1.0000 0.8251 0.9987 0.5687 1.0000\n O O60 1.0000 0.6780 0.4993 0.4297 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8763d6b9-a3a7-46d0-9908-be453a84e569", "mp_id": "mp-1180130", "action_prompt": "Rotate all surrounding atoms within 1.6278 angstrom of the center atom at index 51 by 88.9470 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaZrP2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrP2O9\n_chemical_formula_sum 'Na4 Zr4 P8 O36'\n_cell_volume 794.4637\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2998 0.5953 0.8349 1\n Na Na1 1 0.7998 0.4047 0.6651 1\n Na Na2 1 0.7002 0.4047 0.1651 1\n Na Na3 1 0.2002 0.5953 0.3349 1\n Zr Zr4 1 0.7487 0.7505 0.4803 1\n Zr Zr5 1 0.2487 0.2495 0.0197 1\n Zr Zr6 1 0.2513 0.2495 0.5197 1\n Zr Zr7 1 0.7513 0.7505 0.9803 1\n P P8 1 0.7461 0.0635 0.6046 1\n P P9 1 0.2461 0.9365 0.8954 1\n P P10 1 0.2539 0.9365 0.3954 1\n P P11 1 0.7539 0.0635 0.1046 1\n P P12 1 0.2464 0.5984 0.6035 1\n P P13 1 0.7464 0.4016 0.8965 1\n P P14 1 0.7536 0.4016 0.3965 1\n P P15 1 0.2536 0.5984 0.1035 1\n O O16 1 0.7519 0.9524 0.5378 1\n O O17 1 0.2519 0.0476 0.9622 1\n O O18 1 0.2481 0.0476 0.4622 1\n O O19 1 0.7481 0.9524 0.0378 1\n O O20 1 0.9610 0.1684 0.6032 1\n O O21 1 0.4610 0.8316 0.8968 1\n O O22 1 0.0390 0.8316 0.3968 1\n O O23 1 0.5390 0.1684 0.1032 1\n O O24 1 0.5092 0.1482 0.6088 1\n O O25 1 0.0092 0.8518 0.8912 1\n O O26 1 0.4908 0.8518 0.3912 1\n O O27 1 0.9908 0.1482 0.1088 1\n O O28 1 0.0083 0.6656 0.5635 1\n O O29 1 0.5083 0.3344 0.9365 1\n O O30 1 0.9917 0.3344 0.4365 1\n O O31 1 0.4917 0.6656 0.0635 1\n O O32 1 0.7755 0.5702 0.4081 1\n O O33 1 0.2755 0.4298 0.0919 1\n O O34 1 0.2245 0.4298 0.5919 1\n O O35 1 0.7245 0.5702 0.9081 1\n O O36 1 0.4632 0.6560 0.5463 1\n O O37 1 0.9632 0.3440 0.9537 1\n O O38 1 0.5368 0.3440 0.4537 1\n O O39 1 0.0368 0.6560 0.0463 1\n O O40 1 0.7799 0.9706 0.7015 1\n O O41 1 0.2799 0.0294 0.7985 1\n O O42 1 0.2201 0.0294 0.2985 1\n O O43 1 0.7201 0.9706 0.2015 1\n O O44 1 0.7759 0.3746 0.8046 1\n O O45 1 0.2759 0.6254 0.6954 1\n O O46 1 0.2241 0.6254 0.1954 1\n O O47 1 0.7241 0.3746 0.3046 1\n O O48 1 0.7099 0.8296 0.7013 1\n O O49 1 0.2099 0.1704 0.7987 1\n O O50 1 0.2901 0.1704 0.2987 1\n O O51 1 0.7901 0.8296 0.2013 1\n", "output": "data_image0\n_chemical_formula_structural Na4Zr4P8O36\n_chemical_formula_sum \"Na4 Zr4 P8 O36\"\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2998 0.5953 0.8349 1.0000\n Na Na2 1.0000 0.7998 0.4047 0.6651 1.0000\n Na Na3 1.0000 0.7002 0.4047 0.1651 1.0000\n Na Na4 1.0000 0.2002 0.5953 0.3349 1.0000\n Zr Zr1 1.0000 0.7487 0.7505 0.4803 1.0000\n Zr Zr2 1.0000 0.2487 0.2495 0.0197 1.0000\n Zr Zr3 1.0000 0.2513 0.2495 0.5197 1.0000\n Zr Zr4 1.0000 0.7513 0.7505 0.9803 1.0000\n P P1 1.0000 0.7461 0.0635 0.6046 1.0000\n P P2 1.0000 0.2461 0.9365 0.8954 1.0000\n P P3 1.0000 0.2539 0.9365 0.3954 1.0000\n P P4 1.0000 0.7539 0.0635 0.1046 1.0000\n P P5 1.0000 0.2464 0.5984 0.6035 1.0000\n P P6 1.0000 0.7464 0.4016 0.8965 1.0000\n P P7 1.0000 0.7536 0.4016 0.3965 1.0000\n P P8 1.0000 0.2536 0.5984 0.1035 1.0000\n O O1 1.0000 0.7519 0.9524 0.5378 1.0000\n O O2 1.0000 0.2519 0.0476 0.9622 1.0000\n O O3 1.0000 0.2481 0.0476 0.4622 1.0000\n O O4 1.0000 0.7481 0.9524 0.0378 1.0000\n O O5 1.0000 0.9610 0.1684 0.6032 1.0000\n O O6 1.0000 0.4610 0.8316 0.8968 1.0000\n O O7 1.0000 0.0390 0.8316 0.3968 1.0000\n O O8 1.0000 0.5390 0.1684 0.1032 1.0000\n O O9 1.0000 0.5092 0.1482 0.6088 1.0000\n O O10 1.0000 0.0092 0.8518 0.8912 1.0000\n O O11 1.0000 0.4908 0.8518 0.3912 1.0000\n O O12 1.0000 0.9908 0.1482 0.1088 1.0000\n O O13 1.0000 0.0083 0.6656 0.5635 1.0000\n O O14 1.0000 0.5083 0.3344 0.9365 1.0000\n O O15 1.0000 0.9917 0.3344 0.4365 1.0000\n O O16 1.0000 0.4917 0.6656 0.0635 1.0000\n O O17 1.0000 0.7755 0.5702 0.4081 1.0000\n O O18 1.0000 0.2755 0.4298 0.0919 1.0000\n O O19 1.0000 0.2245 0.4298 0.5919 1.0000\n O O20 1.0000 0.7245 0.5702 0.9081 1.0000\n O O21 1.0000 0.4632 0.6560 0.5463 1.0000\n O O22 1.0000 0.9632 0.3440 0.9537 1.0000\n O O23 1.0000 0.5368 0.3440 0.4537 1.0000\n O O24 1.0000 0.0368 0.6560 0.0463 1.0000\n O O25 1.0000 0.7799 0.9706 0.7015 1.0000\n O O26 1.0000 0.2799 0.0294 0.7985 1.0000\n O O27 1.0000 0.2201 0.0294 0.2985 1.0000\n O O28 1.0000 0.7201 0.8219 0.2837 1.0000\n O O29 1.0000 0.7759 0.3746 0.8046 1.0000\n O O30 1.0000 0.2759 0.6254 0.6954 1.0000\n O O31 1.0000 0.2241 0.6254 0.1954 1.0000\n O O32 1.0000 0.7241 0.3746 0.3046 1.0000\n O O33 1.0000 0.7099 0.8296 0.7013 1.0000\n O O34 1.0000 0.2099 0.1704 0.7987 1.0000\n O O35 1.0000 0.2901 0.1704 0.2987 1.0000\n O O36 1.0000 0.7901 0.8296 0.2013 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "be31ce46-7a9d-47cb-986f-1c5af43132f5", "mp_id": "mp-1180252", "action_prompt": "Rotate all surrounding atoms within 2.6086 angstrom of the center atom at index 14 by 123.2010 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiC4Br3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiC4Br3N\n_chemical_formula_sum 'Ni2 C8 Br6 N2'\n_cell_volume 515.2402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5070 0.9980 0.0017 1\n Ni Ni1 1 0.0070 0.0020 0.9983 1\n C C2 1 0.4058 0.7322 0.5443 1\n C C3 1 0.9058 0.2678 0.4557 1\n C C4 1 0.9633 0.6500 0.6844 1\n C C5 1 0.8970 0.7746 0.6986 1\n C C6 1 0.9742 0.5012 0.7088 1\n C C7 1 0.4633 0.3500 0.3156 1\n C C8 1 0.3970 0.2254 0.3014 1\n C C9 1 0.4742 0.4988 0.2912 1\n Br Br10 1 0.2599 0.1999 0.9233 1\n Br Br11 1 0.2920 0.8332 0.3519 1\n Br Br12 1 0.2560 0.8555 0.9434 1\n Br Br13 1 0.7599 0.8001 0.0767 1\n Br Br14 1 0.7920 0.1668 0.6481 1\n Br Br15 1 0.7560 0.1445 0.0566 1\n N N16 1 0.4777 0.6659 0.6709 1\n N N17 1 0.9777 0.3341 0.3291 1\n", "output": "data_image0\n_chemical_formula_structural Ni2C8Br6N2\n_chemical_formula_sum \"Ni2 C8 Br6 N2\"\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5070 0.9980 0.0017 1.0000\n Ni Ni2 1.0000 0.0070 0.0020 0.9983 1.0000\n C C1 1.0000 0.4058 0.7322 0.5443 1.0000\n C C2 1.0000 0.9058 0.9703 0.7428 1.0000\n C C3 1.0000 0.9633 0.6500 0.6844 1.0000\n C C4 1.0000 0.8970 0.7746 0.6986 1.0000\n C C5 1.0000 0.9742 0.5012 0.7088 1.0000\n C C6 1.0000 0.4633 0.3500 0.3156 1.0000\n C C7 1.0000 0.3970 0.2254 0.3014 1.0000\n C C8 1.0000 0.4742 0.4988 0.2912 1.0000\n Br Br1 1.0000 0.2599 0.1999 0.9233 1.0000\n Br Br2 1.0000 0.2920 0.8332 0.3519 1.0000\n Br Br3 1.0000 0.2560 0.8555 0.9434 1.0000\n Br Br4 1.0000 0.7599 0.8001 0.0767 1.0000\n Br Br5 1.0000 0.7920 0.1668 0.6481 1.0000\n Br Br6 1.0000 0.7560 0.1445 0.0566 1.0000\n N N1 1.0000 0.4777 0.6659 0.6709 1.0000\n N N2 1.0000 0.9777 0.3341 0.3291 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "608ed97e-e6ae-4e79-a5d9-fef8297312d4", "mp_id": "mp-1180744", "action_prompt": "Rotate all surrounding atoms within 3.4966 angstrom of the center atom at index 30 by 90.3907 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2Cu2CO11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu2CO11\n_chemical_formula_sum 'Mg4 Cu4 C2 O22'\n_cell_volume 421.2405\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1797 0.4830 0.2924 1\n Mg Mg1 1 0.5170 0.8203 0.2076 1\n Mg Mg2 1 0.8203 0.5170 0.7076 1\n Mg Mg3 1 0.4830 0.1797 0.7924 1\n Cu Cu4 1 0.1013 0.7883 0.5387 1\n Cu Cu5 1 0.2117 0.8987 0.9613 1\n Cu Cu6 1 0.8987 0.2117 0.4613 1\n Cu Cu7 1 0.7883 0.1013 0.0387 1\n C C8 1 0.5680 0.4320 0.2500 1\n C C9 1 0.4320 0.5680 0.7500 1\n O O10 1 0.4045 0.3841 0.2676 1\n O O11 1 0.6159 0.5955 0.2324 1\n O O12 1 0.5955 0.6159 0.7324 1\n O O13 1 0.3841 0.4045 0.7676 1\n O O14 1 0.6848 0.3152 0.2500 1\n O O15 1 0.3152 0.6848 0.7500 1\n O O16 1 0.2226 0.7218 0.1581 1\n O O17 1 0.2782 0.7774 0.3419 1\n O O18 1 0.7774 0.2782 0.8419 1\n O O19 1 0.7218 0.2226 0.6581 1\n O O20 1 0.8461 0.9774 0.4075 1\n O O21 1 0.0226 0.1539 0.0925 1\n O O22 1 0.1539 0.0226 0.5925 1\n O O23 1 0.9774 0.8461 0.9075 1\n O O24 1 0.9724 0.5841 0.4513 1\n O O25 1 0.4159 0.0276 0.0487 1\n O O26 1 0.0276 0.4159 0.5487 1\n O O27 1 0.5841 0.9724 0.9513 1\n O O28 1 0.0374 0.2624 0.2344 1\n O O29 1 0.7376 0.9626 0.2656 1\n O O30 1 0.9626 0.7376 0.7656 1\n O O31 1 0.2624 0.0374 0.7344 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu4C2O22\n_chemical_formula_sum \"Mg4 Cu4 C2 O22\"\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1797 0.4830 0.2924 1.0000\n Mg Mg2 1.0000 0.5170 0.8203 0.2076 1.0000\n Mg Mg3 1.0000 0.8374 0.8049 0.5252 1.0000\n Mg Mg4 1.0000 0.4830 0.1797 0.7924 1.0000\n Cu Cu1 1.0000 0.0928 0.9457 0.8096 1.0000\n Cu Cu2 1.0000 0.2021 0.5458 0.9482 1.0000\n Cu Cu3 1.0000 0.8987 0.2117 0.4613 1.0000\n Cu Cu4 1.0000 0.7883 0.1013 0.0387 1.0000\n C C1 1.0000 0.5680 0.4320 0.2500 1.0000\n C C2 1.0000 0.4320 0.5680 0.7500 1.0000\n O O1 1.0000 0.4045 0.3841 0.2676 1.0000\n O O2 1.0000 0.6159 0.5955 0.2324 1.0000\n O O3 1.0000 0.6049 0.7759 0.6328 1.0000\n O O4 1.0000 0.3841 0.4045 0.7676 1.0000\n O O5 1.0000 0.6848 0.3152 0.2500 1.0000\n O O6 1.0000 0.3193 0.7553 0.7079 1.0000\n O O7 1.0000 0.2226 0.7218 0.1581 1.0000\n O O8 1.0000 0.2782 0.7774 0.3419 1.0000\n O O9 1.0000 0.7774 0.2782 0.8419 1.0000\n O O10 1.0000 0.7218 0.2226 0.6581 1.0000\n O O11 1.0000 0.8195 0.0564 0.0072 1.0000\n O O12 1.0000 0.0226 0.1539 0.0925 1.0000\n O O13 1.0000 0.2097 0.9418 0.9870 1.0000\n O O14 1.0000 0.9712 0.5990 0.8890 1.0000\n O O15 1.0000 0.9791 0.0394 0.5855 1.0000\n O O16 1.0000 0.4159 0.0276 0.0487 1.0000\n O O17 1.0000 0.0501 0.9589 0.4088 1.0000\n O O18 1.0000 0.5841 0.9724 0.9513 1.0000\n O O19 1.0000 0.0374 0.2624 0.2344 1.0000\n O O20 1.0000 0.7376 0.9626 0.2656 1.0000\n O O21 1.0000 0.9626 0.7376 0.7656 1.0000\n O O22 1.0000 0.3196 0.8089 0.0096 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9793e468-a7d9-4f7c-91bc-0d5539f36a05", "mp_id": "mp-1180763", "action_prompt": "Rotate all surrounding atoms within 3.5951 angstrom of the center atom at index 33 by 282.9282 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nb3(Cl3O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3(Cl3O4)2\n_chemical_formula_sum 'Nb6 Cl12 O16'\n_cell_volume 1250.0346\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9975 0.8621 0.1353 1\n Nb Nb1 1 0.2870 0.1210 0.1181 1\n Nb Nb2 1 0.0044 0.1310 0.1303 1\n Nb Nb3 1 0.7104 0.8769 0.8793 1\n Nb Nb4 1 0.9952 0.8706 0.8711 1\n Nb Nb5 1 0.0012 0.1401 0.8669 1\n Cl Cl6 1 0.4435 0.0515 0.4716 1\n Cl Cl7 1 0.4472 0.4256 0.4264 1\n Cl Cl8 1 0.0744 0.0422 0.4687 1\n Cl Cl9 1 0.5618 0.5385 0.9559 1\n Cl Cl10 1 0.5546 0.5696 0.5753 1\n Cl Cl11 1 0.9103 0.5158 0.9457 1\n Cl Cl12 1 0.5576 0.9538 0.5336 1\n Cl Cl13 1 0.5614 0.9257 0.9335 1\n Cl Cl14 1 0.0810 0.4821 0.0493 1\n Cl Cl15 1 0.4419 0.4678 0.0478 1\n Cl Cl16 1 0.4317 0.0668 0.0613 1\n Cl Cl17 1 0.9263 0.9576 0.5331 1\n O O18 1 0.9970 0.7559 0.2387 1\n O O19 1 0.4427 0.2449 0.2427 1\n O O20 1 0.0100 0.2353 0.2338 1\n O O21 1 0.5597 0.7528 0.7526 1\n O O22 1 0.9901 0.7665 0.7677 1\n O O23 1 0.0010 0.2466 0.7637 1\n O O24 1 0.5110 0.2526 0.7422 1\n O O25 1 0.5030 0.7406 0.2496 1\n O O26 1 0.1574 0.0570 0.2141 1\n O O27 1 0.8401 0.7826 0.9435 1\n O O28 1 0.8651 0.1096 0.9453 1\n O O29 1 0.1356 0.0601 0.8923 1\n O O30 1 0.8430 0.9448 0.7866 1\n O O31 1 0.1594 0.2188 0.0579 1\n O O32 1 0.1334 0.8912 0.0560 1\n O O33 1 0.8642 0.9419 0.1101 1\n", "output": "data_image0\n_chemical_formula_structural Nb6Cl12O16\n_chemical_formula_sum \"Nb6 Cl12 O16\"\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.0755 0.9662 0.1985 1.0000\n Nb Nb2 1.0000 0.2870 0.1210 0.1181 1.0000\n Nb Nb3 1.0000 0.7466 0.9480 0.9064 1.0000\n Nb Nb4 1.0000 0.9332 0.7267 0.5037 1.0000\n Nb Nb5 1.0000 0.9952 0.8706 0.8711 1.0000\n Nb Nb6 1.0000 0.0012 0.1401 0.8669 1.0000\n Cl Cl1 1.0000 0.4435 0.0515 0.4716 1.0000\n Cl Cl2 1.0000 0.4472 0.4256 0.4264 1.0000\n Cl Cl3 1.0000 0.0744 0.0422 0.4687 1.0000\n Cl Cl4 1.0000 0.5618 0.5385 0.9559 1.0000\n Cl Cl5 1.0000 0.5546 0.5696 0.5753 1.0000\n Cl Cl6 1.0000 0.9103 0.5158 0.9457 1.0000\n Cl Cl7 1.0000 0.5576 0.9538 0.5336 1.0000\n Cl Cl8 1.0000 0.7513 0.7829 0.4795 1.0000\n Cl Cl9 1.0000 0.0810 0.4821 0.0493 1.0000\n Cl Cl10 1.0000 0.4419 0.4678 0.0478 1.0000\n Cl Cl11 1.0000 0.4317 0.0668 0.0613 1.0000\n Cl Cl12 1.0000 0.9263 0.9576 0.5331 1.0000\n O O1 1.0000 0.1937 0.0699 0.3460 1.0000\n O O2 1.0000 0.4427 0.2449 0.2427 1.0000\n O O3 1.0000 0.6793 0.0557 0.8495 1.0000\n O O4 1.0000 0.5597 0.7528 0.7526 1.0000\n O O5 1.0000 0.9901 0.7665 0.7677 1.0000\n O O6 1.0000 0.0010 0.2466 0.7637 1.0000\n O O7 1.0000 0.5110 0.2526 0.7422 1.0000\n O O8 1.0000 0.5030 0.7406 0.2496 1.0000\n O O9 1.0000 0.9847 0.0323 0.0142 1.0000\n O O10 1.0000 0.1624 0.7906 0.6228 1.0000\n O O11 1.0000 0.8001 0.7804 0.2772 1.0000\n O O12 1.0000 0.1356 0.0601 0.8923 1.0000\n O O13 1.0000 0.8430 0.9448 0.7866 1.0000\n O O14 1.0000 0.1594 0.2188 0.0579 1.0000\n O O15 1.0000 0.1334 0.8912 0.0560 1.0000\n O O16 1.0000 0.8642 0.9419 0.1101 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b62aa390-f13b-497a-8dfb-a0ab3183f666", "mp_id": "mp-1181255", "action_prompt": "Rotate all surrounding atoms within 2.7223 angstrom of the center atom at index 68 by 142.9775 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4P4O17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P4O17\n_chemical_formula_sum 'Li16 P16 O68'\n_cell_volume 1605.9746\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8155 0.4263 0.6187 1\n Li Li1 1 0.4263 0.8155 0.8813 1\n Li Li2 1 0.1845 0.5737 0.3813 1\n Li Li3 1 0.5737 0.1845 0.1187 1\n Li Li4 1 0.1993 0.5521 0.8158 1\n Li Li5 1 0.5521 0.1993 0.6842 1\n Li Li6 1 0.8007 0.4479 0.1842 1\n Li Li7 1 0.4479 0.8007 0.3158 1\n Li Li8 1 0.6730 0.6802 0.9799 1\n Li Li9 1 0.6802 0.6730 0.5201 1\n Li Li10 1 0.3270 0.3198 0.0201 1\n Li Li11 1 0.3198 0.3270 0.4799 1\n Li Li12 1 0.1891 0.6024 0.5816 1\n Li Li13 1 0.6024 0.1891 0.9184 1\n Li Li14 1 0.8109 0.3976 0.4184 1\n Li Li15 1 0.3976 0.8109 0.0816 1\n P P16 1 0.8920 0.6857 0.2239 1\n P P17 1 0.6857 0.8920 0.2761 1\n P P18 1 0.1080 0.3143 0.7761 1\n P P19 1 0.3143 0.1080 0.7239 1\n P P20 1 0.8870 0.6748 0.4402 1\n P P21 1 0.6748 0.8870 0.0598 1\n P P22 1 0.1130 0.3252 0.5598 1\n P P23 1 0.3252 0.1130 0.9402 1\n P P24 1 0.6351 0.4290 0.7268 1\n P P25 1 0.4290 0.6351 0.7732 1\n P P26 1 0.3649 0.5710 0.2732 1\n P P27 1 0.5710 0.3649 0.2268 1\n P P28 1 0.6421 0.4271 0.9397 1\n P P29 1 0.4271 0.6421 0.5603 1\n P P30 1 0.3579 0.5729 0.0603 1\n P P31 1 0.5729 0.3579 0.4397 1\n O O32 1 0.1517 0.0222 0.1797 1\n O O33 1 0.0222 0.1517 0.3203 1\n O O34 1 0.8483 0.9778 0.8203 1\n O O35 1 0.9778 0.8483 0.6797 1\n O O36 1 0.7674 0.8009 0.8602 1\n O O37 1 0.8009 0.7674 0.6398 1\n O O38 1 0.2326 0.1991 0.1398 1\n O O39 1 0.1991 0.2326 0.3602 1\n O O40 1 0.7785 0.0614 0.5618 1\n O O41 1 0.0614 0.7785 0.9382 1\n O O42 1 0.2215 0.9386 0.4382 1\n O O43 1 0.9386 0.2215 0.0618 1\n O O44 1 0.8657 0.0552 0.5432 1\n O O45 1 0.0552 0.8657 0.9568 1\n O O46 1 0.1343 0.9448 0.4568 1\n O O47 1 0.9448 0.1343 0.0432 1\n O O48 1 0.9030 0.7872 0.6287 1\n O O49 1 0.7872 0.9030 0.8713 1\n O O50 1 0.0970 0.2128 0.3713 1\n O O51 1 0.2128 0.0970 0.1287 1\n O O52 1 0.6860 0.0291 0.2293 1\n O O53 1 0.0291 0.6860 0.2707 1\n O O54 1 0.3140 0.9709 0.7707 1\n O O55 1 0.9709 0.3140 0.7293 1\n O O56 1 0.8251 0.6135 0.1553 1\n O O57 1 0.6135 0.8251 0.3447 1\n O O58 1 0.1749 0.3865 0.8447 1\n O O59 1 0.3865 0.1749 0.6553 1\n O O60 1 0.8545 0.6340 0.3348 1\n O O61 1 0.6340 0.8545 0.1652 1\n O O62 1 0.1455 0.3660 0.6652 1\n O O63 1 0.3660 0.1455 0.8348 1\n O O64 1 0.8234 0.8309 0.1393 1\n O O65 1 0.8309 0.8234 0.3607 1\n O O66 1 0.1766 0.1691 0.8607 1\n O O67 1 0.1691 0.1766 0.6393 1\n O O68 1 0.8113 0.6027 0.5026 1\n O O69 1 0.6027 0.8113 0.9974 1\n O O70 1 0.1887 0.3973 0.4974 1\n O O71 1 0.3973 0.1887 0.0026 1\n O O72 1 0.0248 0.6637 0.5159 1\n O O73 1 0.6637 0.0248 0.9841 1\n O O74 1 0.9752 0.3363 0.4841 1\n O O75 1 0.3363 0.9752 0.0159 1\n O O76 1 0.7060 0.4895 0.6569 1\n O O77 1 0.4895 0.7060 0.8431 1\n O O78 1 0.2940 0.5105 0.3431 1\n O O79 1 0.5105 0.2940 0.1569 1\n O O80 1 0.6287 0.2906 0.7752 1\n O O81 1 0.2906 0.6287 0.7248 1\n O O82 1 0.3713 0.7094 0.2248 1\n O O83 1 0.7094 0.3713 0.2752 1\n O O84 1 0.4903 0.4959 0.6441 1\n O O85 1 0.4959 0.4903 0.8559 1\n O O86 1 0.5097 0.5041 0.3559 1\n O O87 1 0.5041 0.5097 0.1441 1\n O O88 1 0.6410 0.2885 0.0015 1\n O O89 1 0.2885 0.6410 0.4985 1\n O O90 1 0.3590 0.7115 0.9985 1\n O O91 1 0.7115 0.3590 0.5015 1\n O O92 1 0.2851 0.5085 0.9860 1\n O O93 1 0.5085 0.2851 0.5140 1\n O O94 1 0.7149 0.4915 0.0140 1\n O O95 1 0.4915 0.7149 0.4860 1\n O O96 1 0.4637 0.6884 0.6620 1\n O O97 1 0.6884 0.4637 0.8380 1\n O O98 1 0.5363 0.3116 0.3380 1\n O O99 1 0.3116 0.5363 0.1620 1\n", "output": "data_image0\n_chemical_formula_structural Li16P16O68\n_chemical_formula_sum \"Li16 P16 O68\"\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7109 0.5410 0.3826 1.0000\n Li Li2 1.0000 0.4263 0.8155 0.8813 1.0000\n Li Li3 1.0000 0.1845 0.5737 0.3813 1.0000\n Li Li4 1.0000 0.5737 0.1845 0.1187 1.0000\n Li Li5 1.0000 0.1993 0.5521 0.8158 1.0000\n Li Li6 1.0000 0.5521 0.1993 0.6842 1.0000\n Li Li7 1.0000 0.8007 0.4479 0.1842 1.0000\n Li Li8 1.0000 0.4479 0.8007 0.3158 1.0000\n Li Li9 1.0000 0.6730 0.6802 0.9799 1.0000\n Li Li10 1.0000 0.8722 0.7367 0.3890 1.0000\n Li Li11 1.0000 0.3270 0.3198 0.0201 1.0000\n Li Li12 1.0000 0.3198 0.3270 0.4799 1.0000\n Li Li13 1.0000 0.1891 0.6024 0.5816 1.0000\n Li Li14 1.0000 0.6024 0.1891 0.9184 1.0000\n Li Li15 1.0000 0.8109 0.3976 0.4184 1.0000\n Li Li16 1.0000 0.3976 0.8109 0.0816 1.0000\n P P1 1.0000 0.8920 0.6857 0.2239 1.0000\n P P2 1.0000 0.6857 0.8920 0.2761 1.0000\n P P3 1.0000 0.1080 0.3143 0.7761 1.0000\n P P4 1.0000 0.3143 0.1080 0.7239 1.0000\n P P5 1.0000 0.8252 0.5869 0.6212 1.0000\n P P6 1.0000 0.6748 0.8870 0.0598 1.0000\n P P7 1.0000 0.1130 0.3252 0.5598 1.0000\n P P8 1.0000 0.3252 0.1130 0.9402 1.0000\n P P9 1.0000 0.6351 0.4290 0.7268 1.0000\n P P10 1.0000 0.4290 0.6351 0.7732 1.0000\n P P11 1.0000 0.3649 0.5710 0.2732 1.0000\n P P12 1.0000 0.5710 0.3649 0.2268 1.0000\n P P13 1.0000 0.6421 0.4271 0.9397 1.0000\n P P14 1.0000 0.4271 0.6421 0.5603 1.0000\n P P15 1.0000 0.3579 0.5729 0.0603 1.0000\n P P16 1.0000 0.5729 0.3579 0.4397 1.0000\n O O1 1.0000 0.1517 0.0222 0.1797 1.0000\n O O2 1.0000 0.0222 0.1517 0.3203 1.0000\n O O3 1.0000 0.8483 0.9778 0.8203 1.0000\n O O4 1.0000 0.9778 0.8483 0.6797 1.0000\n O O5 1.0000 0.7674 0.8009 0.8602 1.0000\n O O6 1.0000 0.8009 0.7674 0.6398 1.0000\n O O7 1.0000 0.2326 0.1991 0.1398 1.0000\n O O8 1.0000 0.1991 0.2326 0.3602 1.0000\n O O9 1.0000 0.7785 0.0614 0.5618 1.0000\n O O10 1.0000 0.0614 0.7785 0.9382 1.0000\n O O11 1.0000 0.2215 0.9386 0.4382 1.0000\n O O12 1.0000 0.9386 0.2215 0.0618 1.0000\n O O13 1.0000 0.8657 0.0552 0.5432 1.0000\n O O14 1.0000 0.0552 0.8657 0.9568 1.0000\n O O15 1.0000 0.1343 0.9448 0.4568 1.0000\n O O16 1.0000 0.9448 0.1343 0.0432 1.0000\n O O17 1.0000 0.9030 0.7872 0.6287 1.0000\n O O18 1.0000 0.7872 0.9030 0.8713 1.0000\n O O19 1.0000 0.0970 0.2128 0.3713 1.0000\n O O20 1.0000 0.2128 0.0970 0.1287 1.0000\n O O21 1.0000 0.6860 0.0291 0.2293 1.0000\n O O22 1.0000 0.0291 0.6860 0.2707 1.0000\n O O23 1.0000 0.3140 0.9709 0.7707 1.0000\n O O24 1.0000 0.9709 0.3140 0.7293 1.0000\n O O25 1.0000 0.8251 0.6135 0.1553 1.0000\n O O26 1.0000 0.6135 0.8251 0.3447 1.0000\n O O27 1.0000 0.1749 0.3865 0.8447 1.0000\n O O28 1.0000 0.3865 0.1749 0.6553 1.0000\n O O29 1.0000 0.9004 0.4448 0.7241 1.0000\n O O30 1.0000 0.6340 0.8545 0.1652 1.0000\n O O31 1.0000 0.1455 0.3660 0.6652 1.0000\n O O32 1.0000 0.3660 0.1455 0.8348 1.0000\n O O33 1.0000 0.8234 0.8309 0.1393 1.0000\n O O34 1.0000 0.9230 0.6753 0.6654 1.0000\n O O35 1.0000 0.1766 0.1691 0.8607 1.0000\n O O36 1.0000 0.1691 0.1766 0.6393 1.0000\n O O37 1.0000 0.8113 0.6027 0.5026 1.0000\n O O38 1.0000 0.6027 0.8113 0.9974 1.0000\n O O39 1.0000 0.1887 0.3973 0.4974 1.0000\n O O40 1.0000 0.3973 0.1887 0.0026 1.0000\n O O41 1.0000 0.1819 0.9375 0.9522 1.0000\n O O42 1.0000 0.6637 0.0248 0.9841 1.0000\n O O43 1.0000 0.9752 0.3363 0.4841 1.0000\n O O44 1.0000 0.3363 0.9752 0.0159 1.0000\n O O45 1.0000 0.7060 0.4895 0.6569 1.0000\n O O46 1.0000 0.4895 0.7060 0.8431 1.0000\n O O47 1.0000 0.2940 0.5105 0.3431 1.0000\n O O48 1.0000 0.5105 0.2940 0.1569 1.0000\n O O49 1.0000 0.6287 0.2906 0.7752 1.0000\n O O50 1.0000 0.2906 0.6287 0.7248 1.0000\n O O51 1.0000 0.3713 0.7094 0.2248 1.0000\n O O52 1.0000 0.7094 0.3713 0.2752 1.0000\n O O53 1.0000 0.4903 0.4959 0.6441 1.0000\n O O54 1.0000 0.4959 0.4903 0.8559 1.0000\n O O55 1.0000 0.5097 0.5041 0.3559 1.0000\n O O56 1.0000 0.5041 0.5097 0.1441 1.0000\n O O57 1.0000 0.6410 0.2885 0.0015 1.0000\n O O58 1.0000 0.2885 0.6410 0.4985 1.0000\n O O59 1.0000 0.3590 0.7115 0.9985 1.0000\n O O60 1.0000 0.7115 0.3590 0.5015 1.0000\n O O61 1.0000 0.2851 0.5085 0.9860 1.0000\n O O62 1.0000 0.5085 0.2851 0.5140 1.0000\n O O63 1.0000 0.7149 0.4915 0.0140 1.0000\n O O64 1.0000 0.4915 0.7149 0.4860 1.0000\n O O65 1.0000 0.4637 0.6884 0.6620 1.0000\n O O66 1.0000 0.6884 0.4637 0.8380 1.0000\n O O67 1.0000 0.5363 0.3116 0.3380 1.0000\n O O68 1.0000 0.3116 0.5363 0.1620 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bfb367ec-dabe-4a53-8776-c8567f1ffb92", "mp_id": "mp-1181584", "action_prompt": "Rotate all surrounding atoms within 2.1581 angstrom of the center atom at index 0 by 258.0772 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H4C(N2O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4C(N2O)2\n_chemical_formula_sum 'H16 C4 N16 O8'\n_cell_volume 393.1921\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0907 0.0317 0.1120 1\n H H1 1 0.7655 0.1120 0.0317 1\n H H2 1 0.1380 0.4845 0.1593 1\n H H3 1 0.2183 0.1593 0.4845 1\n H H4 1 0.7994 0.3147 0.2317 1\n H H5 1 0.6542 0.2317 0.3147 1\n H H6 1 0.0183 0.5958 0.4506 1\n H H7 1 0.9353 0.4506 0.5958 1\n H H8 1 0.6995 0.5674 0.1986 1\n H H9 1 0.5344 0.1986 0.5674 1\n H H10 1 0.0514 0.7156 0.5505 1\n H H11 1 0.6826 0.5505 0.7156 1\n H H12 1 0.9077 0.4846 0.0658 1\n H H13 1 0.5419 0.0658 0.4846 1\n H H14 1 0.1842 0.7081 0.3423 1\n H H15 1 0.7654 0.3423 0.7081 1\n C C16 1 0.0241 0.2415 0.0791 1\n C C17 1 0.6553 0.0791 0.2415 1\n C C18 1 0.1709 0.5947 0.2259 1\n C C19 1 0.0085 0.2259 0.5947 1\n N N20 1 0.9595 0.2005 0.1546 1\n N N21 1 0.6854 0.1546 0.2005 1\n N N22 1 0.0954 0.5646 0.2905 1\n N N23 1 0.0495 0.2905 0.5646 1\n N N24 1 0.8726 0.4392 0.1084 1\n N N25 1 0.5798 0.1084 0.4392 1\n N N26 1 0.1416 0.6702 0.3774 1\n N N27 1 0.8108 0.3774 0.6702 1\n N N28 1 0.2515 0.0610 0.9743 1\n N N29 1 0.7132 0.9743 0.0610 1\n N N30 1 0.2757 0.5368 0.9985 1\n N N31 1 0.1890 0.9985 0.5368 1\n N N32 1 0.3010 0.1168 0.9406 1\n N N33 1 0.6416 0.9406 0.1168 1\n N N34 1 0.3094 0.6084 0.9490 1\n N N35 1 0.1332 0.9490 0.6084 1\n O O36 1 0.1541 0.3279 0.9929 1\n O O37 1 0.5252 0.9929 0.3279 1\n O O38 1 0.2571 0.7248 0.0959 1\n O O39 1 0.9221 0.0959 0.7248 1\n O O40 1 0.5017 0.9505 0.8589 1\n O O41 1 0.6890 0.8589 0.9505 1\n O O42 1 0.3911 0.5610 0.7483 1\n O O43 1 0.2995 0.7483 0.5610 1\n", "output": "data_image0\n_chemical_formula_structural H16C4N16O8\n_chemical_formula_sum \"H16 C4 N16 O8\"\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0908 0.0317 0.1120 1.0000\n H H2 1.0000 0.7655 0.1120 0.0317 1.0000\n H H3 1.0000 0.1380 0.4845 0.1593 1.0000\n H H4 1.0000 0.2183 0.1593 0.4845 1.0000\n H H5 1.0000 0.5191 0.9690 0.2317 1.0000\n H H6 1.0000 0.6542 0.2317 0.3147 1.0000\n H H7 1.0000 0.0183 0.5958 0.4506 1.0000\n H H8 1.0000 0.9353 0.4506 0.5958 1.0000\n H H9 1.0000 0.6995 0.5674 0.1986 1.0000\n H H10 1.0000 0.5344 0.1986 0.5674 1.0000\n H H11 1.0000 0.0514 0.7156 0.5505 1.0000\n H H12 1.0000 0.6826 0.5505 0.7156 1.0000\n H H13 1.0000 0.9077 0.4846 0.0658 1.0000\n H H14 1.0000 0.5419 0.0658 0.4846 1.0000\n H H15 1.0000 0.1842 0.7081 0.3423 1.0000\n H H16 1.0000 0.7654 0.3423 0.7081 1.0000\n C C1 1.0000 0.9529 0.0670 0.0791 1.0000\n C C2 1.0000 0.6553 0.0791 0.2415 1.0000\n C C3 1.0000 0.1709 0.5947 0.2259 1.0000\n C C4 1.0000 0.0085 0.2259 0.5947 1.0000\n N N1 1.0000 0.5184 0.0263 0.1546 1.0000\n N N2 1.0000 0.6854 0.1546 0.2005 1.0000\n N N3 1.0000 0.0954 0.5646 0.2905 1.0000\n N N4 1.0000 0.0495 0.2905 0.5646 1.0000\n N N5 1.0000 0.8726 0.4392 0.1084 1.0000\n N N6 1.0000 0.5798 0.1084 0.4392 1.0000\n N N7 1.0000 0.1416 0.6702 0.3774 1.0000\n N N8 1.0000 0.8108 0.3774 0.6702 1.0000\n N N9 1.0000 0.2515 0.0610 0.9743 1.0000\n N N10 1.0000 0.7132 0.9743 0.0610 1.0000\n N N11 1.0000 0.2757 0.5368 0.9985 1.0000\n N N12 1.0000 0.1890 0.9985 0.5368 1.0000\n N N13 1.0000 0.3010 0.1168 0.9406 1.0000\n N N14 1.0000 0.6416 0.9406 0.1168 1.0000\n N N15 1.0000 0.3094 0.6084 0.9490 1.0000\n N N16 1.0000 0.1332 0.9490 0.6084 1.0000\n O O1 1.0000 0.1541 0.3279 0.9929 1.0000\n O O2 1.0000 0.5252 0.9929 0.3279 1.0000\n O O3 1.0000 0.2571 0.7248 0.0959 1.0000\n O O4 1.0000 0.9221 0.0959 0.7248 1.0000\n O O5 1.0000 0.5017 0.9505 0.8589 1.0000\n O O6 1.0000 0.6890 0.8589 0.9505 1.0000\n O O7 1.0000 0.3911 0.5610 0.7483 1.0000\n O O8 1.0000 0.2995 0.7483 0.5610 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f5fcadb3-126c-4d5d-92ae-c077ed55ce87", "mp_id": "mp-1182011", "action_prompt": "Rotate all surrounding atoms within 2.1114 angstrom of the center atom at index 46 by 110.7800 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrH12N3(OF2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrH12N3(OF2)3\n_chemical_formula_sum 'Cr2 H24 N6 O6 F12'\n_cell_volume 424.0267\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.5000 0.5000 1\n Cr Cr1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.3007 0.8946 0.6403 1\n H H3 1 0.6993 0.1054 0.3597 1\n H H4 1 0.2640 0.1473 0.6302 1\n H H5 1 0.7360 0.8527 0.3698 1\n H H6 1 0.0486 0.0708 0.6475 1\n H H7 1 0.9514 0.9292 0.3525 1\n H H8 1 0.3287 0.9159 0.4242 1\n H H9 1 0.6713 0.0841 0.5758 1\n H H10 1 0.9140 0.7139 0.7952 1\n H H11 1 0.0860 0.2861 0.2048 1\n H H12 1 0.7693 0.6250 0.6983 1\n H H13 1 0.2307 0.3750 0.3017 1\n H H14 1 0.0211 0.6219 0.6320 1\n H H15 1 0.9789 0.3781 0.3680 1\n H H16 1 0.9495 0.3927 0.8734 1\n H H17 1 0.0505 0.6073 0.1266 1\n H H18 1 0.6104 0.2200 0.8638 1\n H H19 1 0.3896 0.7800 0.1362 1\n H H20 1 0.3458 0.2491 0.8727 1\n H H21 1 0.6542 0.7509 0.1273 1\n H H22 1 0.4192 0.4572 0.8626 1\n H H23 1 0.5808 0.5428 0.1374 1\n H H24 1 0.5537 0.1908 0.0803 1\n H H25 1 0.4463 0.8093 0.9197 1\n N N26 1 0.2048 0.0383 0.6036 1\n N N27 1 0.7952 0.9617 0.3964 1\n N N28 1 0.9217 0.6080 0.7239 1\n N N29 1 0.0783 0.3920 0.2761 1\n N N30 1 0.4538 0.3105 0.9018 1\n N N31 1 0.5462 0.6895 0.0982 1\n O O32 1 0.2077 0.0434 0.4558 1\n O O33 1 0.7923 0.9566 0.5442 1\n O O34 1 0.0237 0.4103 0.7782 1\n O O35 1 0.9763 0.5897 0.2218 1\n O O36 1 0.4348 0.3167 0.0499 1\n O O37 1 0.5652 0.6833 0.9501 1\n F F38 1 0.8081 0.3916 0.4961 1\n F F39 1 0.1919 0.6084 0.5039 1\n F F40 1 0.5192 0.7339 0.3810 1\n F F41 1 0.4808 0.2661 0.6190 1\n F F42 1 0.5159 0.3462 0.3349 1\n F F43 1 0.4841 0.6538 0.6651 1\n F F44 1 0.8520 0.0453 0.8307 1\n F F45 1 0.1480 0.9547 0.1693 1\n F F46 1 0.0891 0.7090 0.9797 1\n F F47 1 0.9109 0.2910 0.0203 1\n F F48 1 0.7366 0.9960 0.1122 1\n F F49 1 0.2634 0.0040 0.8878 1\n", "output": "data_image0\n_chemical_formula_structural Cr2H24N6O6F12\n_chemical_formula_sum \"Cr2 H24 N6 O6 F12\"\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.8539 0.9480 0.9901 1.0000\n H H1 1.0000 0.3007 0.8946 0.6403 1.0000\n H H2 1.0000 0.6993 0.1054 0.3597 1.0000\n H H3 1.0000 0.2640 0.1473 0.6302 1.0000\n H H4 1.0000 0.7360 0.8527 0.3698 1.0000\n H H5 1.0000 0.0486 0.0708 0.6475 1.0000\n H H6 1.0000 0.9514 0.9292 0.3525 1.0000\n H H7 1.0000 0.3287 0.9159 0.4242 1.0000\n H H8 1.0000 0.6713 0.0841 0.5758 1.0000\n H H9 1.0000 0.9140 0.7139 0.7952 1.0000\n H H10 1.0000 0.0860 0.2861 0.2048 1.0000\n H H11 1.0000 0.7693 0.6250 0.6983 1.0000\n H H12 1.0000 0.2307 0.3750 0.3017 1.0000\n H H13 1.0000 0.0211 0.6219 0.6320 1.0000\n H H14 1.0000 0.9789 0.3781 0.3680 1.0000\n H H15 1.0000 0.9495 0.3927 0.8734 1.0000\n H H16 1.0000 0.3332 0.5542 0.1388 1.0000\n H H17 1.0000 0.6104 0.2200 0.8638 1.0000\n H H18 1.0000 0.3896 0.7800 0.1362 1.0000\n H H19 1.0000 0.3458 0.2491 0.8727 1.0000\n H H20 1.0000 0.6542 0.7509 0.1273 1.0000\n H H21 1.0000 0.4192 0.4572 0.8626 1.0000\n H H22 1.0000 0.5808 0.5428 0.1374 1.0000\n H H23 1.0000 0.5537 0.1908 0.0803 1.0000\n H H24 1.0000 0.4463 0.8093 0.9197 1.0000\n N N1 1.0000 0.2048 0.0383 0.6036 1.0000\n N N2 1.0000 0.7952 0.9617 0.3964 1.0000\n N N3 1.0000 0.9217 0.6080 0.7239 1.0000\n N N4 1.0000 0.0783 0.3920 0.2761 1.0000\n N N5 1.0000 0.4538 0.3105 0.9018 1.0000\n N N6 1.0000 0.5462 0.6895 0.0982 1.0000\n O O1 1.0000 0.2077 0.0434 0.4558 1.0000\n O O2 1.0000 0.7923 0.9566 0.5442 1.0000\n O O3 1.0000 0.0237 0.4103 0.7782 1.0000\n O O4 1.0000 0.9763 0.5897 0.2218 1.0000\n O O5 1.0000 0.4348 0.3167 0.0499 1.0000\n O O6 1.0000 0.5652 0.6833 0.9501 1.0000\n F F1 1.0000 0.8081 0.3916 0.4961 1.0000\n F F2 1.0000 0.1919 0.6084 0.5039 1.0000\n F F3 1.0000 0.5192 0.7339 0.3810 1.0000\n F F4 1.0000 0.4808 0.2661 0.6190 1.0000\n F F5 1.0000 0.5159 0.3462 0.3349 1.0000\n F F6 1.0000 0.4841 0.6538 0.6651 1.0000\n F F7 1.0000 0.8520 0.0453 0.8307 1.0000\n F F8 1.0000 0.1480 0.9547 0.1693 1.0000\n F F9 1.0000 0.0891 0.7090 0.9797 1.0000\n F F10 1.0000 0.9109 0.2910 0.0203 1.0000\n F F11 1.0000 0.7366 0.9960 0.1122 1.0000\n F F12 1.0000 0.2634 0.0040 0.8878 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ab9f04db-cb65-456f-b28f-1a90f509840c", "mp_id": "mp-1182045", "action_prompt": "Rotate all surrounding atoms within 1.8295 angstrom of the center atom at index 33 by 135.3198 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CoH10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH10(SeO5)2\n_chemical_formula_sum 'Co2 H20 Se4 O20'\n_cell_volume 537.2190\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0749 0.9251 0.2500 1\n Co Co1 1 0.9251 0.0749 0.7500 1\n H H2 1 0.2809 0.2599 0.0313 1\n H H3 1 0.7401 0.7191 0.4687 1\n H H4 1 0.7191 0.7401 0.9687 1\n H H5 1 0.2599 0.2809 0.5313 1\n H H6 1 0.5920 0.3016 0.4156 1\n H H7 1 0.6984 0.4080 0.0844 1\n H H8 1 0.4080 0.6984 0.5844 1\n H H9 1 0.3016 0.5920 0.9156 1\n H H10 1 0.3369 0.5691 0.3372 1\n H H11 1 0.4309 0.6631 0.1628 1\n H H12 1 0.6631 0.4309 0.6628 1\n H H13 1 0.5691 0.3369 0.8372 1\n H H14 1 0.2927 0.2928 0.2957 1\n H H15 1 0.7072 0.7073 0.2043 1\n H H16 1 0.7073 0.7072 0.7043 1\n H H17 1 0.2928 0.2927 0.7957 1\n H H18 1 0.3117 0.4018 0.5888 1\n H H19 1 0.5982 0.6883 0.9112 1\n H H20 1 0.6883 0.5982 0.4112 1\n H H21 1 0.4018 0.3117 0.0888 1\n Se Se22 1 0.8980 0.7672 0.6230 1\n Se Se23 1 0.2328 0.1020 0.8770 1\n Se Se24 1 0.1020 0.2328 0.3770 1\n Se Se25 1 0.7672 0.8980 0.1230 1\n O O26 1 0.9810 0.8135 0.1585 1\n O O27 1 0.1865 0.0190 0.3415 1\n O O28 1 0.0190 0.1865 0.8415 1\n O O29 1 0.8135 0.9810 0.6585 1\n O O30 1 0.8841 0.8190 0.4519 1\n O O31 1 0.1810 0.1159 0.0481 1\n O O32 1 0.1159 0.1810 0.5481 1\n O O33 1 0.8190 0.8841 0.9519 1\n O O34 1 0.2863 0.6620 0.6612 1\n O O35 1 0.3380 0.7137 0.8388 1\n O O36 1 0.7137 0.3380 0.3388 1\n O O37 1 0.6620 0.2863 0.1612 1\n O O38 1 0.7827 0.2173 0.2500 1\n O O39 1 0.2173 0.7827 0.7500 1\n O O40 1 0.3189 0.6811 0.2500 1\n O O41 1 0.6811 0.3189 0.7500 1\n O O42 1 0.3534 0.3572 0.5061 1\n O O43 1 0.6428 0.6466 0.9939 1\n O O44 1 0.6466 0.6428 0.4939 1\n O O45 1 0.3572 0.3534 0.0061 1\n", "output": "data_image0\n_chemical_formula_structural Co2H20Se4O20\n_chemical_formula_sum \"Co2 H20 Se4 O20\"\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0749 0.9251 0.2500 1.0000\n Co Co2 1.0000 0.9251 0.0749 0.7500 1.0000\n H H1 1.0000 0.2809 0.2599 0.0313 1.0000\n H H2 1.0000 0.7401 0.7191 0.4687 1.0000\n H H3 1.0000 0.9581 0.7134 0.0311 1.0000\n H H4 1.0000 0.2599 0.2809 0.5313 1.0000\n H H5 1.0000 0.5920 0.3016 0.4156 1.0000\n H H6 1.0000 0.6984 0.4080 0.0844 1.0000\n H H7 1.0000 0.4080 0.6984 0.5844 1.0000\n H H8 1.0000 0.3016 0.5920 0.9156 1.0000\n H H9 1.0000 0.3369 0.5691 0.3372 1.0000\n H H10 1.0000 0.4309 0.6631 0.1628 1.0000\n H H11 1.0000 0.6631 0.4309 0.6628 1.0000\n H H12 1.0000 0.5691 0.3369 0.8372 1.0000\n H H13 1.0000 0.2927 0.2928 0.2957 1.0000\n H H14 1.0000 0.7072 0.7073 0.2043 1.0000\n H H15 1.0000 0.7073 0.7072 0.7043 1.0000\n H H16 1.0000 0.2928 0.2927 0.7957 1.0000\n H H17 1.0000 0.3117 0.4018 0.5888 1.0000\n H H18 1.0000 0.5982 0.6883 0.9112 1.0000\n H H19 1.0000 0.6883 0.5982 0.4112 1.0000\n H H20 1.0000 0.4018 0.3117 0.0888 1.0000\n Se Se1 1.0000 0.8980 0.7672 0.6230 1.0000\n Se Se2 1.0000 0.2328 0.1020 0.8770 1.0000\n Se Se3 1.0000 0.1020 0.2328 0.3770 1.0000\n Se Se4 1.0000 0.2830 0.1471 0.8772 1.0000\n O O1 1.0000 0.9810 0.8135 0.1585 1.0000\n O O2 1.0000 0.1865 0.0190 0.3415 1.0000\n O O3 1.0000 0.0190 0.1865 0.8415 1.0000\n O O4 1.0000 0.8135 0.9810 0.6585 1.0000\n O O5 1.0000 0.8841 0.8190 0.4519 1.0000\n O O6 1.0000 0.1810 0.1159 0.0481 1.0000\n O O7 1.0000 0.1159 0.1810 0.5481 1.0000\n O O8 1.0000 0.8190 0.8841 0.9519 1.0000\n O O9 1.0000 0.2863 0.6620 0.6612 1.0000\n O O10 1.0000 0.3380 0.7137 0.8388 1.0000\n O O11 1.0000 0.7137 0.3380 0.3388 1.0000\n O O12 1.0000 0.6620 0.2863 0.1612 1.0000\n O O13 1.0000 0.7827 0.2173 0.2500 1.0000\n O O14 1.0000 0.2173 0.7827 0.7500 1.0000\n O O15 1.0000 0.3189 0.6811 0.2500 1.0000\n O O16 1.0000 0.6811 0.3189 0.7500 1.0000\n O O17 1.0000 0.3534 0.3572 0.5061 1.0000\n O O18 1.0000 0.6428 0.6466 0.9939 1.0000\n O O19 1.0000 0.6466 0.6428 0.4939 1.0000\n O O20 1.0000 0.3572 0.3534 0.0061 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0679a26a-9d87-417e-b09d-f657e71167e9", "mp_id": "mp-1182066", "action_prompt": "Rotate all surrounding atoms within 1.9012 angstrom of the center atom at index 61 by 293.9448 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H18Se3(NO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H18Se3(NO3)4\n_chemical_formula_sum 'H36 Se6 N8 O24'\n_cell_volume 1022.3189\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9651 0.2968 0.0167 1\n H H1 1 0.0349 0.7032 0.9833 1\n H H2 1 0.2048 0.1564 0.2954 1\n H H3 1 0.7952 0.8436 0.7046 1\n H H4 1 0.4207 0.4099 0.6178 1\n H H5 1 0.5793 0.5901 0.3822 1\n H H6 1 0.1753 0.6967 0.6178 1\n H H7 1 0.8247 0.3033 0.3822 1\n H H8 1 0.4992 0.6194 0.2632 1\n H H9 1 0.5008 0.3806 0.7368 1\n H H10 1 0.1460 0.5134 0.5502 1\n H H11 1 0.8540 0.4866 0.4498 1\n H H12 1 0.3673 0.7014 0.0209 1\n H H13 1 0.6327 0.2987 0.9791 1\n H H14 1 0.5327 0.8085 0.0813 1\n H H15 1 0.4673 0.1915 0.9187 1\n H H16 1 0.2827 0.8891 0.9208 1\n H H17 1 0.7173 0.1109 0.0792 1\n H H18 1 0.5736 0.9009 0.6291 1\n H H19 1 0.4264 0.0991 0.3709 1\n H H20 1 0.8987 0.0233 0.9144 1\n H H21 1 0.1013 0.9767 0.0856 1\n H H22 1 0.0408 0.1903 0.4984 1\n H H23 1 0.9592 0.8097 0.5016 1\n H H24 1 0.8995 0.7878 0.8059 1\n H H25 1 0.1005 0.2122 0.1941 1\n H H26 1 0.4384 0.1072 0.5906 1\n H H27 1 0.5616 0.8928 0.4094 1\n H H28 1 0.3240 0.4217 0.0705 1\n H H29 1 0.6760 0.5783 0.9295 1\n H H30 1 0.4407 0.9158 0.8738 1\n H H31 1 0.5593 0.0842 0.1262 1\n H H32 1 0.3046 0.5840 0.6655 1\n H H33 1 0.6954 0.4160 0.3345 1\n H H34 1 0.1728 0.6018 0.7821 1\n H H35 1 0.8272 0.3982 0.2179 1\n Se Se36 1 0.2221 0.5089 0.1311 1\n Se Se37 1 0.7779 0.4911 0.8689 1\n Se Se38 1 0.4201 0.8817 0.3792 1\n Se Se39 1 0.5799 0.1183 0.6208 1\n Se Se40 1 0.1538 0.1949 0.9051 1\n Se Se41 1 0.8462 0.8051 0.0949 1\n N N42 1 0.2609 0.3740 0.5165 1\n N N43 1 0.7391 0.6260 0.4835 1\n N N44 1 0.0662 0.8380 0.4599 1\n N N45 1 0.9338 0.1620 0.5401 1\n N N46 1 0.8925 0.0861 0.6563 1\n N N47 1 0.1075 0.9139 0.3437 1\n N N48 1 0.1979 0.6004 0.6857 1\n N N49 1 0.8021 0.3996 0.3143 1\n O O50 1 0.3562 0.6176 0.1139 1\n O O51 1 0.6438 0.3824 0.8861 1\n O O52 1 0.1521 0.4698 0.4851 1\n O O53 1 0.8479 0.5302 0.5149 1\n O O54 1 0.1450 0.5942 0.9937 1\n O O55 1 0.8550 0.4058 0.0063 1\n O O56 1 0.1360 0.2296 0.2621 1\n O O57 1 0.8640 0.7704 0.7379 1\n O O58 1 0.7232 0.6945 0.5483 1\n O O59 1 0.2768 0.3055 0.4517 1\n O O60 1 0.4643 0.9305 0.2083 1\n O O61 1 0.5357 0.0695 0.7917 1\n O O62 1 0.3500 0.0342 0.4107 1\n O O63 1 0.6500 0.9658 0.5893 1\n O O64 1 0.6280 0.1516 0.1111 1\n O O65 1 0.3720 0.8484 0.8889 1\n O O66 1 0.4860 0.4477 0.6461 1\n O O67 1 0.5140 0.5523 0.3539 1\n O O68 1 0.1763 0.0112 0.0011 1\n O O69 1 0.8237 0.9888 0.9989 1\n O O70 1 0.0542 0.2133 0.7972 1\n O O71 1 0.9458 0.7867 0.2028 1\n O O72 1 0.0367 0.2145 0.0501 1\n O O73 1 0.9633 0.7855 0.9499 1\n", "output": "data_image0\n_chemical_formula_structural H36Se6N8O24\n_chemical_formula_sum \"H36 Se6 N8 O24\"\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9651 0.2968 0.0167 1.0000\n H H2 1.0000 0.0349 0.7032 0.9833 1.0000\n H H3 1.0000 0.2048 0.1564 0.2954 1.0000\n H H4 1.0000 0.7952 0.8436 0.7046 1.0000\n H H5 1.0000 0.4207 0.4099 0.6178 1.0000\n H H6 1.0000 0.5793 0.5901 0.3822 1.0000\n H H7 1.0000 0.1753 0.6967 0.6178 1.0000\n H H8 1.0000 0.8247 0.3033 0.3822 1.0000\n H H9 1.0000 0.4992 0.6194 0.2632 1.0000\n H H10 1.0000 0.5008 0.3806 0.7368 1.0000\n H H11 1.0000 0.1460 0.5134 0.5502 1.0000\n H H12 1.0000 0.8540 0.4866 0.4498 1.0000\n H H13 1.0000 0.3673 0.7014 0.0209 1.0000\n H H14 1.0000 0.6327 0.2986 0.9791 1.0000\n H H15 1.0000 0.5327 0.8085 0.0813 1.0000\n H H16 1.0000 0.4673 0.1915 0.9187 1.0000\n H H17 1.0000 0.2827 0.8891 0.9208 1.0000\n H H18 1.0000 0.7173 0.1109 0.0792 1.0000\n H H19 1.0000 0.5736 0.9009 0.6291 1.0000\n H H20 1.0000 0.4264 0.0991 0.3709 1.0000\n H H21 1.0000 0.8987 0.0233 0.9144 1.0000\n H H22 1.0000 0.1013 0.9767 0.0856 1.0000\n H H23 1.0000 0.0408 0.1903 0.4984 1.0000\n H H24 1.0000 0.9592 0.8097 0.5016 1.0000\n H H25 1.0000 0.8995 0.7878 0.8059 1.0000\n H H26 1.0000 0.1005 0.2122 0.1941 1.0000\n H H27 1.0000 0.4384 0.1072 0.5906 1.0000\n H H28 1.0000 0.5616 0.8928 0.4094 1.0000\n H H29 1.0000 0.3240 0.4217 0.0705 1.0000\n H H30 1.0000 0.6760 0.5783 0.9295 1.0000\n H H31 1.0000 0.5060 0.9541 0.7803 1.0000\n H H32 1.0000 0.5593 0.0842 0.1262 1.0000\n H H33 1.0000 0.3046 0.5840 0.6655 1.0000\n H H34 1.0000 0.6954 0.4160 0.3345 1.0000\n H H35 1.0000 0.1728 0.6018 0.7821 1.0000\n H H36 1.0000 0.8272 0.3982 0.2179 1.0000\n Se Se1 1.0000 0.2221 0.5089 0.1311 1.0000\n Se Se2 1.0000 0.7779 0.4911 0.8689 1.0000\n Se Se3 1.0000 0.4201 0.8817 0.3792 1.0000\n Se Se4 1.0000 0.4029 0.0784 0.7182 1.0000\n Se Se5 1.0000 0.1538 0.1949 0.9051 1.0000\n Se Se6 1.0000 0.8462 0.8051 0.0949 1.0000\n N N1 1.0000 0.2609 0.3740 0.5165 1.0000\n N N2 1.0000 0.7391 0.6260 0.4835 1.0000\n N N3 1.0000 0.0662 0.8380 0.4599 1.0000\n N N4 1.0000 0.9338 0.1620 0.5401 1.0000\n N N5 1.0000 0.8925 0.0861 0.6563 1.0000\n N N6 1.0000 0.1075 0.9139 0.3437 1.0000\n N N7 1.0000 0.1979 0.6004 0.6857 1.0000\n N N8 1.0000 0.8021 0.3996 0.3143 1.0000\n O O1 1.0000 0.3562 0.6176 0.1139 1.0000\n O O2 1.0000 0.6438 0.3824 0.8861 1.0000\n O O3 1.0000 0.1521 0.4698 0.4851 1.0000\n O O4 1.0000 0.8479 0.5302 0.5149 1.0000\n O O5 1.0000 0.1450 0.5942 0.9937 1.0000\n O O6 1.0000 0.8550 0.4058 0.0063 1.0000\n O O7 1.0000 0.1360 0.2296 0.2621 1.0000\n O O8 1.0000 0.8640 0.7704 0.7379 1.0000\n O O9 1.0000 0.7232 0.6945 0.5483 1.0000\n O O10 1.0000 0.2768 0.3055 0.4517 1.0000\n O O11 1.0000 0.4643 0.9305 0.2083 1.0000\n O O12 1.0000 0.5357 0.0695 0.7917 1.0000\n O O13 1.0000 0.3500 0.0342 0.4107 1.0000\n O O14 1.0000 0.6500 0.9658 0.5893 1.0000\n O O15 1.0000 0.6280 0.1516 0.1111 1.0000\n O O16 1.0000 0.3720 0.8484 0.8889 1.0000\n O O17 1.0000 0.4860 0.4477 0.6461 1.0000\n O O18 1.0000 0.5140 0.5523 0.3539 1.0000\n O O19 1.0000 0.1763 0.0112 0.0011 1.0000\n O O20 1.0000 0.8237 0.9888 0.9989 1.0000\n O O21 1.0000 0.0542 0.2133 0.7972 1.0000\n O O22 1.0000 0.9458 0.7867 0.2028 1.0000\n O O23 1.0000 0.0367 0.2145 0.0501 1.0000\n O O24 1.0000 0.9633 0.7855 0.9499 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4675acbe-77b2-443c-9859-c8ce2b04761d", "mp_id": "mp-1182302", "action_prompt": "Rotate all surrounding atoms within 1.7367 angstrom of the center atom at index 38 by 174.0991 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg8 Si8 O24'\n_cell_volume 499.1011\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3586 0.3353 0.8936 1\n Mg Mg1 1 0.5881 0.8816 0.3334 1\n Mg Mg2 1 0.1414 0.8353 0.1064 1\n Mg Mg3 1 0.6414 0.6647 0.1064 1\n Mg Mg4 1 0.4119 0.1184 0.6666 1\n Mg Mg5 1 0.0881 0.6184 0.3334 1\n Mg Mg6 1 0.9119 0.3816 0.6666 1\n Mg Mg7 1 0.8586 0.1647 0.8936 1\n Si Si8 1 0.2959 0.4066 0.3736 1\n Si Si9 1 0.6641 0.8618 0.8968 1\n Si Si10 1 0.3359 0.1382 0.1032 1\n Si Si11 1 0.2041 0.9066 0.6264 1\n Si Si12 1 0.7041 0.5934 0.6264 1\n Si Si13 1 0.7959 0.0934 0.3736 1\n Si Si14 1 0.1641 0.6382 0.8968 1\n Si Si15 1 0.8359 0.3618 0.1032 1\n O O16 1 0.2554 0.5096 0.3816 1\n O O17 1 0.4719 0.6166 0.8114 1\n O O18 1 0.8162 0.1450 0.5947 1\n O O19 1 0.5281 0.3834 0.1886 1\n O O20 1 0.9719 0.8834 0.8114 1\n O O21 1 0.0055 0.3489 0.3160 1\n O O22 1 0.4551 0.9127 0.0494 1\n O O23 1 0.0281 0.1166 0.1886 1\n O O24 1 0.9945 0.6511 0.6840 1\n O O25 1 0.2661 0.7094 0.0800 1\n O O26 1 0.7554 0.9904 0.3816 1\n O O27 1 0.4945 0.8489 0.6840 1\n O O28 1 0.7446 0.4904 0.6184 1\n O O29 1 0.9551 0.5873 0.0494 1\n O O30 1 0.6838 0.6450 0.4053 1\n O O31 1 0.5055 0.1511 0.3160 1\n O O32 1 0.3162 0.3550 0.5947 1\n O O33 1 0.2339 0.2094 0.9200 1\n O O34 1 0.5449 0.0873 0.9506 1\n O O35 1 0.2446 0.0096 0.6184 1\n O O36 1 0.7339 0.2906 0.9200 1\n O O37 1 0.1838 0.8550 0.4053 1\n O O38 1 0.0449 0.4127 0.9506 1\n O O39 1 0.7661 0.7906 0.0800 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Si8O24\n_chemical_formula_sum \"Mg8 Si8 O24\"\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3586 0.3353 0.8936 1.0000\n Mg Mg2 1.0000 0.5881 0.8816 0.3334 1.0000\n Mg Mg3 1.0000 0.1414 0.8353 0.1064 1.0000\n Mg Mg4 1.0000 0.6414 0.6647 0.1064 1.0000\n Mg Mg5 1.0000 0.4119 0.1184 0.6666 1.0000\n Mg Mg6 1.0000 0.0881 0.6184 0.3334 1.0000\n Mg Mg7 1.0000 0.9119 0.3816 0.6666 1.0000\n Mg Mg8 1.0000 0.8586 0.1647 0.8936 1.0000\n Si Si1 1.0000 0.2959 0.4066 0.3736 1.0000\n Si Si2 1.0000 0.6641 0.8618 0.8968 1.0000\n Si Si3 1.0000 0.3359 0.1382 0.1032 1.0000\n Si Si4 1.0000 0.2041 0.9066 0.6264 1.0000\n Si Si5 1.0000 0.7041 0.5934 0.6264 1.0000\n Si Si6 1.0000 0.7959 0.0934 0.3736 1.0000\n Si Si7 1.0000 0.1641 0.6382 0.8968 1.0000\n Si Si8 1.0000 0.3636 0.3618 0.8547 1.0000\n O O1 1.0000 0.2554 0.5096 0.3816 1.0000\n O O2 1.0000 0.4719 0.6166 0.8114 1.0000\n O O3 1.0000 0.8162 0.1450 0.5947 1.0000\n O O4 1.0000 0.5281 0.3834 0.1886 1.0000\n O O5 1.0000 0.9719 0.8834 0.8114 1.0000\n O O6 1.0000 0.0055 0.3489 0.3160 1.0000\n O O7 1.0000 0.4551 0.9127 0.0494 1.0000\n O O8 1.0000 0.0281 0.1166 0.1886 1.0000\n O O9 1.0000 0.9945 0.6511 0.6840 1.0000\n O O10 1.0000 0.2661 0.7094 0.0800 1.0000\n O O11 1.0000 0.7554 0.9904 0.3816 1.0000\n O O12 1.0000 0.4945 0.8489 0.6840 1.0000\n O O13 1.0000 0.7446 0.4904 0.6184 1.0000\n O O14 1.0000 0.9551 0.5873 0.0494 1.0000\n O O15 1.0000 0.6838 0.6450 0.4053 1.0000\n O O16 1.0000 0.5055 0.1511 0.3160 1.0000\n O O17 1.0000 0.3162 0.3550 0.5947 1.0000\n O O18 1.0000 0.2339 0.2094 0.9200 1.0000\n O O19 1.0000 0.5449 0.0873 0.9506 1.0000\n O O20 1.0000 0.2446 0.0096 0.6184 1.0000\n O O21 1.0000 0.7339 0.2906 0.9200 1.0000\n O O22 1.0000 0.1838 0.8550 0.4053 1.0000\n O O23 1.0000 0.0449 0.4127 0.9506 1.0000\n O O24 1.0000 0.7661 0.7906 0.0800 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6aafaa6d-e7df-4dc9-93d3-8d883d22ad0c", "mp_id": "mp-1182516", "action_prompt": "Rotate all surrounding atoms within 3.5216 angstrom of the center atom at index 6 by 94.0467 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co2Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Mo3\n_chemical_formula_sum 'Co4 Mo6'\n_cell_volume 138.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7500 0.1240 0.9089 1\n Co Co1 1 0.2500 0.8760 0.0911 1\n Co Co2 1 0.2500 0.6716 0.4819 1\n Co Co3 1 0.7500 0.3284 0.5181 1\n Mo Mo4 1 0.7500 0.7243 0.7214 1\n Mo Mo5 1 0.2500 0.2757 0.2786 1\n Mo Mo6 1 0.2500 0.0658 0.6723 1\n Mo Mo7 1 0.7500 0.9342 0.3277 1\n Mo Mo8 1 0.7500 0.5766 0.1120 1\n Mo Mo9 1 0.2500 0.4234 0.8880 1\n", "output": "data_image0\n_chemical_formula_structural Co4Mo6\n_chemical_formula_sum \"Co4 Mo6\"\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7500 0.6838 0.7720 1.0000\n Co Co2 1.0000 0.2500 0.6364 0.1137 1.0000\n Co Co3 1.0000 0.2500 0.1214 0.0620 1.0000\n Co Co4 1.0000 0.7500 0.1988 0.8238 1.0000\n Mo Mo1 1.0000 0.7500 0.7371 0.1586 1.0000\n Mo Mo2 1.0000 0.2500 0.5831 0.7272 1.0000\n Mo Mo3 1.0000 0.2500 0.0658 0.6723 1.0000\n Mo Mo4 1.0000 0.7500 0.2545 0.2135 1.0000\n Mo Mo5 1.0000 0.7500 0.5766 0.1120 1.0000\n Mo Mo6 1.0000 0.2500 0.6000 0.9826 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "824482fe-9a2f-4d58-8549-04c1a2c4753f", "mp_id": "mp-1182952", "action_prompt": "Rotate all surrounding atoms within 3.3635 angstrom of the center atom at index 10 by 49.9055 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AgBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiTe2\n_chemical_formula_sum 'Ag3 Bi3 Te6'\n_cell_volume 358.8037\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0000 0.0000 0.0000 1\n Ag Ag1 1 0.6667 0.3333 0.3306 1\n Ag Ag2 1 0.3333 0.6667 0.6694 1\n Bi Bi3 1 0.0000 0.0000 0.5000 1\n Bi Bi4 1 0.6667 0.3333 0.8352 1\n Bi Bi5 1 0.3333 0.6667 0.1648 1\n Te Te6 1 0.0000 0.0000 0.7458 1\n Te Te7 1 0.0000 0.0000 0.2542 1\n Te Te8 1 0.6667 0.3333 0.0756 1\n Te Te9 1 0.3333 0.6667 0.9244 1\n Te Te10 1 0.6667 0.3333 0.5903 1\n Te Te11 1 0.3333 0.6667 0.4097 1\n", "output": "data_image0\n_chemical_formula_structural Ag3Bi3Te6\n_chemical_formula_sum \"Ag3 Bi3 Te6\"\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag2 1.0000 0.6667 0.3333 0.3306 1.0000\n Ag Ag3 1.0000 0.4387 0.8775 0.5944 1.0000\n Bi Bi1 1.0000 0.8712 0.7425 0.5790 1.0000\n Bi Bi2 1.0000 0.6667 0.3333 0.8352 1.0000\n Bi Bi3 1.0000 0.3333 0.6667 0.1648 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.7458 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.2542 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.0756 1.0000\n Te Te4 1.0000 0.3333 0.6667 0.9244 1.0000\n Te Te5 1.0000 0.6667 0.3333 0.5903 1.0000\n Te Te6 1.0000 0.3333 0.6667 0.4097 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fb5c5c0f-7052-4ef8-912b-6e78ef7a1a6f", "mp_id": "mp-1182993", "action_prompt": "Rotate all surrounding atoms within 3.1243 angstrom of the center atom at index 15 by 182.5159 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlC7IN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlC7IN\n_chemical_formula_sum 'Al4 C28 I4 N4'\n_cell_volume 786.1655\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0891 0.1050 0.2858 1\n Al Al1 1 0.9109 0.1967 0.0158 1\n Al Al2 1 0.1809 0.6967 0.7859 1\n Al Al3 1 0.8191 0.6050 0.5158 1\n C C4 1 0.1573 0.8999 0.2103 1\n C C5 1 0.8427 0.0530 0.7426 1\n C C6 1 0.3104 0.5530 0.7103 1\n C C7 1 0.6896 0.3999 0.2426 1\n C C8 1 0.1849 0.2312 0.2603 1\n C C9 1 0.8151 0.0753 0.0463 1\n C C10 1 0.0291 0.5753 0.7603 1\n C C11 1 0.9709 0.7312 0.5463 1\n C C12 1 0.1893 0.0101 0.4043 1\n C C13 1 0.8107 0.2150 0.8209 1\n C C14 1 0.3942 0.7150 0.9043 1\n C C15 1 0.6058 0.5101 0.3209 1\n C C16 1 0.7868 0.0717 0.3733 1\n C C17 1 0.2132 0.5865 0.2849 1\n C C18 1 0.3016 0.0865 0.8733 1\n C C19 1 0.6984 0.5717 0.7849 1\n C C20 1 0.7953 0.1087 0.6415 1\n C C21 1 0.2047 0.8462 0.3134 1\n C C22 1 0.5328 0.3462 0.1415 1\n C C23 1 0.4672 0.6087 0.8134 1\n C C24 1 0.7645 0.0775 0.4852 1\n C C25 1 0.2355 0.7207 0.3130 1\n C C26 1 0.4076 0.2207 0.9852 1\n C C27 1 0.5924 0.5775 0.8130 1\n C C28 1 0.8741 0.0904 0.2041 1\n C C29 1 0.1259 0.3301 0.2163 1\n C C30 1 0.1137 0.8300 0.7041 1\n C C31 1 0.8863 0.5904 0.7163 1\n I I32 1 0.4094 0.2314 0.3521 1\n I I33 1 0.5906 0.9426 0.8219 1\n I I34 1 0.1207 0.4426 0.8521 1\n I I35 1 0.8793 0.7314 0.3219 1\n N N36 1 0.7935 0.0602 0.2538 1\n N N37 1 0.2065 0.4602 0.2666 1\n N N38 1 0.1936 0.9602 0.7538 1\n N N39 1 0.8064 0.5602 0.7666 1\n", "output": "data_image0\n_chemical_formula_structural Al4C28I4N4\n_chemical_formula_sum \"Al4 C28 I4 N4\"\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.0891 0.1050 0.2858 1.0000\n Al Al2 1.0000 0.9109 0.1967 0.0158 1.0000\n Al Al3 1.0000 0.1809 0.6967 0.7858 1.0000\n Al Al4 1.0000 0.5541 0.6499 0.5158 1.0000\n C C1 1.0000 0.1572 0.8999 0.2103 1.0000\n C C2 1.0000 0.8427 0.0530 0.7426 1.0000\n C C3 1.0000 0.3104 0.5530 0.7103 1.0000\n C C4 1.0000 0.4599 0.5334 0.2426 1.0000\n C C5 1.0000 0.1849 0.2312 0.2603 1.0000\n C C6 1.0000 0.8151 0.0753 0.0463 1.0000\n C C7 1.0000 0.0291 0.5753 0.7603 1.0000\n C C8 1.0000 0.9709 0.7312 0.5463 1.0000\n C C9 1.0000 0.1893 0.0101 0.4043 1.0000\n C C10 1.0000 0.8107 0.2150 0.8209 1.0000\n C C11 1.0000 0.3942 0.7150 0.9043 1.0000\n C C12 1.0000 0.6058 0.5101 0.3209 1.0000\n C C13 1.0000 0.7868 0.0717 0.3733 1.0000\n C C14 1.0000 0.2132 0.5865 0.2849 1.0000\n C C15 1.0000 0.3016 0.0865 0.8733 1.0000\n C C16 1.0000 0.6984 0.5717 0.7849 1.0000\n C C17 1.0000 0.7953 0.1087 0.6415 1.0000\n C C18 1.0000 0.2047 0.8462 0.3134 1.0000\n C C19 1.0000 0.5333 0.4633 0.1415 1.0000\n C C20 1.0000 0.4672 0.6087 0.8134 1.0000\n C C21 1.0000 0.7645 0.0775 0.4852 1.0000\n C C22 1.0000 0.2355 0.7207 0.3130 1.0000\n C C23 1.0000 0.3842 0.5552 0.9852 1.0000\n C C24 1.0000 0.5924 0.5775 0.8130 1.0000\n C C25 1.0000 0.8741 0.0904 0.2041 1.0000\n C C26 1.0000 0.1259 0.3300 0.2163 1.0000\n C C27 1.0000 0.1137 0.8300 0.7041 1.0000\n C C28 1.0000 0.8863 0.5904 0.7163 1.0000\n I I1 1.0000 0.4094 0.2314 0.3521 1.0000\n I I2 1.0000 0.5906 0.9426 0.8219 1.0000\n I I3 1.0000 0.1207 0.4426 0.8521 1.0000\n I I4 1.0000 0.8793 0.7314 0.3219 1.0000\n N N1 1.0000 0.7935 0.0602 0.2538 1.0000\n N N2 1.0000 0.2065 0.4602 0.2666 1.0000\n N N3 1.0000 0.1936 0.9602 0.7538 1.0000\n N N4 1.0000 0.8064 0.5602 0.7666 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "efde9134-642e-43b8-aebc-a5208e6bf19d", "mp_id": "mp-1185691", "action_prompt": "Rotate all surrounding atoms within 3.7185 angstrom of the center atom at index 20 by 136.4047 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg16Al12Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16Al12Pt\n_chemical_formula_sum 'Mg16 Al12 Pt1'\n_cell_volume 571.3425\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9948 0.9948 0.0067 1\n Mg Mg1 1 0.6943 0.6943 0.7027 1\n Mg Mg2 1 0.0101 0.0101 0.6485 1\n Mg Mg3 1 0.6152 0.6152 0.3309 1\n Mg Mg4 1 0.3340 0.5829 0.0148 1\n Mg Mg5 1 0.4079 0.7139 0.5970 1\n Mg Mg6 1 0.9989 0.3174 0.3995 1\n Mg Mg7 1 0.0036 0.3542 0.0036 1\n Mg Mg8 1 0.2975 0.6773 0.3099 1\n Mg Mg9 1 0.6032 0.0068 0.6767 1\n Mg Mg10 1 0.0068 0.6032 0.6767 1\n Mg Mg11 1 0.6773 0.2975 0.3099 1\n Mg Mg12 1 0.3542 0.0036 0.0036 1\n Mg Mg13 1 0.3174 0.9989 0.3995 1\n Mg Mg14 1 0.7139 0.4079 0.5970 1\n Mg Mg15 1 0.5829 0.3340 0.0148 1\n Al Al16 1 0.1837 0.1837 0.1911 1\n Al Al17 1 0.3635 0.3635 0.8267 1\n Al Al18 1 0.6516 0.8351 0.9798 1\n Al Al19 1 0.1842 0.3697 0.6325 1\n Al Al20 1 0.8153 0.0013 0.3614 1\n Al Al21 1 0.6353 0.0058 0.1788 1\n Al Al22 1 0.8201 0.1981 0.8140 1\n Al Al23 1 0.1981 0.8201 0.8140 1\n Al Al24 1 0.0058 0.6353 0.1788 1\n Al Al25 1 0.0013 0.8153 0.3614 1\n Al Al26 1 0.3697 0.1842 0.6325 1\n Al Al27 1 0.8351 0.6516 0.9798 1\n Pt Pt28 1 0.3216 0.3216 0.3573 1\n", "output": "data_image0\n_chemical_formula_structural Mg16Al12Pt\n_chemical_formula_sum \"Mg16 Al12 Pt1\"\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3844 0.3913 0.0067 1.0000\n Mg Mg2 1.0000 0.0040 0.0465 0.7027 1.0000\n Mg Mg3 1.0000 0.8959 0.2360 0.6485 1.0000\n Mg Mg4 1.0000 0.4993 0.2858 0.3309 1.0000\n Mg Mg5 1.0000 0.3340 0.5829 0.0148 1.0000\n Mg Mg6 1.0000 0.2436 0.8821 0.5970 1.0000\n Mg Mg7 1.0000 0.4543 0.8097 0.3995 1.0000\n Mg Mg8 1.0000 0.3404 0.2851 0.0036 1.0000\n Mg Mg9 1.0000 0.2975 0.6773 0.3099 1.0000\n Mg Mg10 1.0000 0.5772 0.6543 0.6767 1.0000\n Mg Mg11 1.0000 0.0068 0.6032 0.6767 1.0000\n Mg Mg12 1.0000 0.7226 0.6478 0.3099 1.0000\n Mg Mg13 1.0000 0.3542 0.0036 0.0036 1.0000\n Mg Mg14 1.0000 0.3174 0.9989 0.3995 1.0000\n Mg Mg15 1.0000 0.7139 0.4079 0.5970 1.0000\n Mg Mg16 1.0000 0.5829 0.3340 0.0148 1.0000\n Al Al1 1.0000 0.1751 0.4681 0.1911 1.0000\n Al Al2 1.0000 0.3635 0.3635 0.8267 1.0000\n Al Al3 1.0000 0.6516 0.8351 0.9798 1.0000\n Al Al4 1.0000 0.1842 0.3697 0.6325 1.0000\n Al Al5 1.0000 0.8153 0.0013 0.3614 1.0000\n Al Al6 1.0000 0.0962 0.9746 0.1788 1.0000\n Al Al7 1.0000 0.8201 0.1981 0.8140 1.0000\n Al Al8 1.0000 0.1981 0.8201 0.8140 1.0000\n Al Al9 1.0000 0.0058 0.6353 0.1788 1.0000\n Al Al10 1.0000 0.6219 0.6290 0.3614 1.0000\n Al Al11 1.0000 0.3697 0.1842 0.6325 1.0000\n Al Al12 1.0000 0.8351 0.6516 0.9798 1.0000\n Pt Pt1 1.0000 0.3216 0.3216 0.3573 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ceb174cd-0d10-4e7f-b706-bf00182a1cb0", "mp_id": "mp-1185729", "action_prompt": "Rotate all surrounding atoms within 3.6762 angstrom of the center atom at index 13 by 138.0092 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg16MnAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16MnAl12\n_chemical_formula_sum 'Mg16 Mn1 Al12'\n_cell_volume 572.6682\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2861 0.6002 0.6002 1\n Mg Mg1 1 0.3310 0.3310 0.3310 1\n Mg Mg2 1 0.7139 0.3141 0.3141 1\n Mg Mg3 1 0.6690 0.0000 0.0000 1\n Mg Mg4 1 0.0000 0.6859 0.3998 1\n Mg Mg5 1 0.3998 0.0000 0.6859 1\n Mg Mg6 1 0.6002 0.6002 0.2861 1\n Mg Mg7 1 0.0000 0.0000 0.6690 1\n Mg Mg8 1 0.6859 0.3998 0.0000 1\n Mg Mg9 1 0.3141 0.7139 0.3141 1\n Mg Mg10 1 0.3141 0.3141 0.7139 1\n Mg Mg11 1 0.6859 0.0000 0.3998 1\n Mg Mg12 1 0.0000 0.6690 0.0000 1\n Mg Mg13 1 0.6002 0.2861 0.6002 1\n Mg Mg14 1 0.3998 0.6859 0.0000 1\n Mg Mg15 1 0.0000 0.3998 0.6859 1\n Mn Mn16 1 0.0000 0.0000 0.0000 1\n Al Al17 1 0.1783 0.8163 0.8163 1\n Al Al18 1 0.8217 0.6381 0.6381 1\n Al Al19 1 0.0000 0.3619 0.1837 1\n Al Al20 1 0.3619 0.1837 0.0000 1\n Al Al21 1 0.6381 0.8217 0.6381 1\n Al Al22 1 0.8163 0.1783 0.8163 1\n Al Al23 1 0.1837 0.3619 0.0000 1\n Al Al24 1 0.8163 0.8163 0.1783 1\n Al Al25 1 0.1837 0.0000 0.3619 1\n Al Al26 1 0.3619 0.0000 0.1837 1\n Al Al27 1 0.6381 0.6381 0.8217 1\n Al Al28 1 0.0000 0.1837 0.3619 1\n", "output": "data_image0\n_chemical_formula_structural Mg16MnAl12\n_chemical_formula_sum \"Mg16 Mn1 Al12\"\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2861 0.6002 0.6002 1.0000\n Mg Mg2 1.0000 0.4064 0.8802 0.3310 1.0000\n Mg Mg3 1.0000 0.2056 0.1577 0.3141 1.0000\n Mg Mg4 1.0000 0.6690 0.0000 0.0000 1.0000\n Mg Mg5 1.0000 0.0000 0.6859 0.3998 1.0000\n Mg Mg6 1.0000 0.2901 0.4989 0.6859 1.0000\n Mg Mg7 1.0000 0.6002 0.6002 0.2861 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.6690 1.0000\n Mg Mg9 1.0000 0.8109 0.8544 0.0000 1.0000\n Mg Mg10 1.0000 0.3141 0.7139 0.3141 1.0000\n Mg Mg11 1.0000 0.8513 0.1279 0.7139 1.0000\n Mg Mg12 1.0000 0.5377 0.5000 0.3998 1.0000\n Mg Mg13 1.0000 0.9675 0.1039 0.0000 1.0000\n Mg Mg14 1.0000 0.6002 0.2861 0.6002 1.0000\n Mg Mg15 1.0000 0.3998 0.6859 0.0000 1.0000\n Mg Mg16 1.0000 0.4119 0.5128 0.6859 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.1783 0.8163 0.8163 1.0000\n Al Al2 1.0000 0.2801 0.1225 0.6381 1.0000\n Al Al3 1.0000 0.0000 0.3619 0.1837 1.0000\n Al Al4 1.0000 0.3619 0.1837 0.0000 1.0000\n Al Al5 1.0000 0.6381 0.8217 0.6381 1.0000\n Al Al6 1.0000 0.8067 0.6824 0.8163 1.0000\n Al Al7 1.0000 0.1837 0.3619 0.0000 1.0000\n Al Al8 1.0000 0.8163 0.8163 0.1783 1.0000\n Al Al9 1.0000 0.0407 0.1398 0.3619 1.0000\n Al Al10 1.0000 0.7527 0.1531 0.1837 1.0000\n Al Al11 1.0000 0.5767 0.1088 0.8217 1.0000\n Al Al12 1.0000 0.0000 0.1837 0.3619 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d0b8a84b-9fe3-4de7-9d92-972a44d92752", "mp_id": "mp-1185730", "action_prompt": "Rotate all surrounding atoms within 3.5703 angstrom of the center atom at index 11 by 80.9780 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg16TaAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16TaAl12\n_chemical_formula_sum 'Mg16 Ta1 Al12'\n_cell_volume 571.1901\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0009 0.0009 0.0009 1\n Mg Mg1 1 0.0003 0.0003 0.6549 1\n Mg Mg2 1 0.5967 0.5967 0.2842 1\n Mg Mg3 1 0.3181 0.3181 0.7167 1\n Mg Mg4 1 0.6856 0.3977 0.0005 1\n Mg Mg5 1 0.5967 0.2842 0.5967 1\n Mg Mg6 1 0.0005 0.6856 0.3977 1\n Mg Mg7 1 0.0003 0.6549 0.0003 1\n Mg Mg8 1 0.3977 0.0005 0.6856 1\n Mg Mg9 1 0.7167 0.3181 0.3181 1\n Mg Mg10 1 0.3181 0.7167 0.3181 1\n Mg Mg11 1 0.0005 0.3977 0.6856 1\n Mg Mg12 1 0.6549 0.0003 0.0003 1\n Mg Mg13 1 0.6856 0.0005 0.3977 1\n Mg Mg14 1 0.2842 0.5967 0.5967 1\n Mg Mg15 1 0.3977 0.6856 0.0005 1\n Ta Ta16 1 0.3323 0.3323 0.3323 1\n Al Al17 1 0.8138 0.8138 0.1814 1\n Al Al18 1 0.6298 0.6298 0.8147 1\n Al Al19 1 0.3676 0.1892 0.0082 1\n Al Al20 1 0.1892 0.0082 0.3676 1\n Al Al21 1 0.8147 0.6298 0.6298 1\n Al Al22 1 0.3676 0.0082 0.1892 1\n Al Al23 1 0.1814 0.8138 0.8138 1\n Al Al24 1 0.8138 0.1814 0.8138 1\n Al Al25 1 0.0082 0.3676 0.1892 1\n Al Al26 1 0.6298 0.8147 0.6298 1\n Al Al27 1 0.0082 0.1892 0.3676 1\n Al Al28 1 0.1892 0.3676 0.0082 1\n", "output": "data_image0\n_chemical_formula_structural Mg16TaAl12\n_chemical_formula_sum \"Mg16 Ta1 Al12\"\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0009 0.0009 0.0009 1.0000\n Mg Mg2 1.0000 0.0030 0.0974 0.8512 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.2842 1.0000\n Mg Mg4 1.0000 0.1974 0.5040 0.0924 1.0000\n Mg Mg5 1.0000 0.6856 0.3977 0.0005 1.0000\n Mg Mg6 1.0000 0.5418 0.7165 0.4704 1.0000\n Mg Mg7 1.0000 0.0005 0.6856 0.3977 1.0000\n Mg Mg8 1.0000 0.8062 0.0252 0.7486 1.0000\n Mg Mg9 1.0000 0.3977 0.0005 0.6856 1.0000\n Mg Mg10 1.0000 0.9540 0.9865 0.6689 1.0000\n Mg Mg11 1.0000 0.3181 0.7167 0.3181 1.0000\n Mg Mg12 1.0000 0.0005 0.3977 0.6856 1.0000\n Mg Mg13 1.0000 0.6549 0.0003 0.0003 1.0000\n Mg Mg14 1.0000 0.8135 0.6641 0.7388 1.0000\n Mg Mg15 1.0000 0.3322 0.7811 0.9695 1.0000\n Mg Mg16 1.0000 0.1077 0.2865 0.2149 1.0000\n Ta Ta1 1.0000 0.3323 0.3323 0.3323 1.0000\n Al Al1 1.0000 0.8138 0.8138 0.1814 1.0000\n Al Al2 1.0000 0.6298 0.6298 0.8147 1.0000\n Al Al3 1.0000 0.3676 0.1892 0.0082 1.0000\n Al Al4 1.0000 0.1892 0.0082 0.3676 1.0000\n Al Al5 1.0000 0.6962 0.1035 0.5872 1.0000\n Al Al6 1.0000 0.3676 0.0082 0.1892 1.0000\n Al Al7 1.0000 0.0239 0.7608 0.7067 1.0000\n Al Al8 1.0000 0.4482 0.6300 0.7204 1.0000\n Al Al9 1.0000 0.0082 0.3676 0.1892 1.0000\n Al Al10 1.0000 0.6298 0.8147 0.6298 1.0000\n Al Al11 1.0000 0.3534 0.4303 0.8549 1.0000\n Al Al12 1.0000 0.9159 0.9023 0.0888 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "83b3546b-a63c-4439-8c6f-22459ab2094a", "mp_id": "mp-1186069", "action_prompt": "Rotate all surrounding atoms within 2.8140 angstrom of the center atom at index 6 by 211.8808 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na(MoSe)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na(MoSe)3\n_chemical_formula_sum 'Na2 Mo6 Se6'\n_cell_volume 299.2367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3333 0.6667 0.2500 1\n Na Na1 1 0.6667 0.3333 0.7500 1\n Mo Mo2 1 0.1477 0.1912 0.2500 1\n Mo Mo3 1 0.8523 0.8088 0.7500 1\n Mo Mo4 1 0.8088 0.9564 0.2500 1\n Mo Mo5 1 0.0435 0.8524 0.2500 1\n Mo Mo6 1 0.9565 0.1476 0.7500 1\n Mo Mo7 1 0.1912 0.0436 0.7500 1\n Se Se8 1 0.9136 0.2950 0.2500 1\n Se Se9 1 0.0864 0.7050 0.7500 1\n Se Se10 1 0.7050 0.6185 0.2500 1\n Se Se11 1 0.3815 0.0866 0.2500 1\n Se Se12 1 0.6185 0.9134 0.7500 1\n Se Se13 1 0.2950 0.3815 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Na2Mo6Se6\n_chemical_formula_sum \"Na2 Mo6 Se6\"\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3333 0.6667 0.2500 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.0294 0.9548 0.1356 1.0000\n Mo Mo2 1.0000 0.2407 0.5862 0.1583 1.0000\n Mo Mo3 1.0000 0.9827 0.3050 0.4508 1.0000\n Mo Mo4 1.0000 0.0435 0.8524 0.2500 1.0000\n Mo Mo5 1.0000 0.9565 0.1476 0.7500 1.0000\n Mo Mo6 1.0000 0.2874 0.2360 0.8431 1.0000\n Se Se1 1.0000 0.6993 0.8666 0.0427 1.0000\n Se Se2 1.0000 0.0864 0.7050 0.7500 1.0000\n Se Se3 1.0000 0.7050 0.6185 0.2500 1.0000\n Se Se4 1.0000 0.3815 0.0866 0.2500 1.0000\n Se Se5 1.0000 0.9101 0.4974 0.0648 1.0000\n Se Se6 1.0000 0.0787 0.9490 0.5407 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c55aa0ab-d63e-437f-a4c0-4bf1c4a06894", "mp_id": "mp-1188168", "action_prompt": "Rotate all surrounding atoms within 2.0826 angstrom of the center atom at index 2 by 104.2721 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_C2N2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2N2O5\n_chemical_formula_sum 'C4 N4 O10'\n_cell_volume 365.7913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0718 0.4571 0.6857 1\n C C1 1 0.0718 0.5429 0.3143 1\n C C2 1 0.9282 0.0429 0.1857 1\n C C3 1 0.9282 0.9571 0.8143 1\n N N4 1 0.5661 0.3785 0.9573 1\n N N5 1 0.5661 0.6215 0.0427 1\n N N6 1 0.4339 0.1215 0.4573 1\n N N7 1 0.4339 0.8785 0.5427 1\n O O8 1 0.2291 0.5535 0.7319 1\n O O9 1 0.2291 0.4465 0.2681 1\n O O10 1 0.7709 0.9465 0.2319 1\n O O11 1 0.7709 0.0535 0.7681 1\n O O12 1 0.9136 0.3614 0.6390 1\n O O13 1 0.9136 0.6386 0.3610 1\n O O14 1 0.0864 0.1386 0.1390 1\n O O15 1 0.0864 0.8614 0.8610 1\n O O16 1 0.4339 0.0000 0.5000 1\n O O17 1 0.5661 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural C4N4O10\n_chemical_formula_sum \"C4 N4 O10\"\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.0718 0.4571 0.6857 1.0000\n C C2 1.0000 0.0718 0.5429 0.3143 1.0000\n C C3 1.0000 0.9282 0.0429 0.1857 1.0000\n C C4 1.0000 0.9282 0.9571 0.8143 1.0000\n N N1 1.0000 0.5661 0.3785 0.9573 1.0000\n N N2 1.0000 0.5661 0.6215 0.0427 1.0000\n N N3 1.0000 0.4339 0.1215 0.4573 1.0000\n N N4 1.0000 0.4339 0.8785 0.5427 1.0000\n O O1 1.0000 0.2291 0.5535 0.7319 1.0000\n O O2 1.0000 0.2291 0.4465 0.2681 1.0000\n O O3 1.0000 0.7709 0.7706 0.9650 1.0000\n O O4 1.0000 0.7709 0.0535 0.7681 1.0000\n O O5 1.0000 0.9136 0.3614 0.6390 1.0000\n O O6 1.0000 0.9136 0.6386 0.3610 1.0000\n O O7 1.0000 0.0864 0.0695 0.2810 1.0000\n O O8 1.0000 0.0864 0.8614 0.8610 1.0000\n O O9 1.0000 0.4339 0.0000 0.5000 1.0000\n O O10 1.0000 0.5661 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3e8b6260-a35c-4fff-af7a-b14fb9d0be73", "mp_id": "mp-1188839", "action_prompt": "Rotate all surrounding atoms within 3.4965 angstrom of the center atom at index 13 by 219.9301 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nb4SiC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiC3\n_chemical_formula_sum 'Nb8 Si2 C6'\n_cell_volume 204.7786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4423 1\n Nb Nb1 1 0.6667 0.3333 0.5577 1\n Nb Nb2 1 0.6667 0.3333 0.9423 1\n Nb Nb3 1 0.3333 0.6667 0.0577 1\n Nb Nb4 1 0.0000 0.0000 0.3348 1\n Nb Nb5 1 0.0000 0.0000 0.6652 1\n Nb Nb6 1 0.0000 0.0000 0.8348 1\n Nb Nb7 1 0.0000 0.0000 0.1652 1\n Si Si8 1 0.3333 0.6667 0.2500 1\n Si Si9 1 0.6667 0.3333 0.7500 1\n C C10 1 0.0000 0.0000 0.5000 1\n C C11 1 0.0000 0.0000 0.0000 1\n C C12 1 0.6667 0.3333 0.3865 1\n C C13 1 0.3333 0.6667 0.6135 1\n C C14 1 0.3333 0.6667 0.8865 1\n C C15 1 0.6667 0.3333 0.1135 1\n", "output": "data_image0\n_chemical_formula_structural Nb8Si2C6\n_chemical_formula_sum \"Nb8 Si2 C6\"\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3333 0.6667 0.4423 1.0000\n Nb Nb2 1.0000 0.0403 0.3333 0.7010 1.0000\n Nb Nb3 1.0000 0.6667 0.3333 0.9423 1.0000\n Nb Nb4 1.0000 0.3333 0.6667 0.0577 1.0000\n Nb Nb5 1.0000 0.0000 0.0000 0.3348 1.0000\n Nb Nb6 1.0000 0.7618 1.0000 0.5738 1.0000\n Nb Nb7 1.0000 0.0000 0.0000 0.8348 1.0000\n Nb Nb8 1.0000 0.0000 0.0000 0.1652 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n C C1 1.0000 0.5226 1.0000 0.7005 1.0000\n C C2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C3 1.0000 0.6667 0.3333 0.3865 1.0000\n C C4 1.0000 0.3333 0.6667 0.6135 1.0000\n C C5 1.0000 0.3333 0.6667 0.8865 1.0000\n C C6 1.0000 0.6667 0.3333 0.1135 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7cb7a760-5c28-46ab-9469-1a77faf6d746", "mp_id": "mp-1189137", "action_prompt": "Rotate all surrounding atoms within 2.6992 angstrom of the center atom at index 2 by 126.0944 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg5Br11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg5Br11N\n_chemical_formula_sum 'Hg5 Br11 N1'\n_cell_volume 628.8598\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1483 0.4823 0.6839 1\n Hg Hg1 1 0.4823 0.1483 0.6839 1\n Hg Hg2 1 0.8517 0.5177 0.3161 1\n Hg Hg3 1 0.5177 0.8517 0.3161 1\n Hg Hg4 1 0.0000 0.0000 0.0000 1\n Br Br5 1 0.0790 0.3280 0.0716 1\n Br Br6 1 0.3280 0.0790 0.0716 1\n Br Br7 1 0.9210 0.6720 0.9284 1\n Br Br8 1 0.6720 0.9210 0.9284 1\n Br Br9 1 0.2042 0.6396 0.3021 1\n Br Br10 1 0.6396 0.2042 0.3021 1\n Br Br11 1 0.7958 0.3604 0.6979 1\n Br Br12 1 0.3604 0.7958 0.6979 1\n Br Br13 1 0.1442 0.1442 0.6052 1\n Br Br14 1 0.8558 0.8558 0.3948 1\n Br Br15 1 0.5000 0.5000 0.5000 1\n N N16 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Hg5Br11N\n_chemical_formula_sum \"Hg5 Br11 N1\"\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1483 0.4823 0.6839 1.0000\n Hg Hg2 1.0000 0.4823 0.1483 0.6839 1.0000\n Hg Hg3 1.0000 0.8517 0.5177 0.3161 1.0000\n Hg Hg4 1.0000 0.5177 0.8517 0.3161 1.0000\n Hg Hg5 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.0790 0.3280 0.0716 1.0000\n Br Br2 1.0000 0.3280 0.0790 0.0716 1.0000\n Br Br3 1.0000 0.7792 0.0419 0.9284 1.0000\n Br Br4 1.0000 0.6720 0.9210 0.9284 1.0000\n Br Br5 1.0000 0.2042 0.6396 0.3021 1.0000\n Br Br6 1.0000 0.6396 0.2042 0.3021 1.0000\n Br Br7 1.0000 0.6724 0.4092 0.6979 1.0000\n Br Br8 1.0000 0.3604 0.7958 0.6979 1.0000\n Br Br9 1.0000 0.1442 0.1442 0.6052 1.0000\n Br Br10 1.0000 0.8558 0.8558 0.3948 1.0000\n Br Br11 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a3c96081-3496-4bc5-ac96-8f838d97ad2d", "mp_id": "mp-1189325", "action_prompt": "Rotate all surrounding atoms within 3.3908 angstrom of the center atom at index 7 by 274.2605 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_UTlB5O11F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTlB5O11F\n_chemical_formula_sum 'U1 Tl1 B5 O11 F1'\n_cell_volume 258.3331\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3746 0.4270 0.8822 1\n Tl Tl1 1 0.0304 0.8417 0.4151 1\n B B2 1 0.4851 0.8982 0.2705 1\n B B3 1 0.0305 0.1048 0.8899 1\n B B4 1 0.8217 0.8526 0.9909 1\n B B5 1 0.8173 0.5271 0.8030 1\n B B6 1 0.4357 0.9295 0.9525 1\n O O7 1 0.2357 0.1204 0.8890 1\n O O8 1 0.8333 0.2922 0.8477 1\n O O9 1 0.0323 0.8960 0.9376 1\n O O10 1 0.2861 0.4776 0.1352 1\n O O11 1 0.5447 0.6895 0.8520 1\n O O12 1 0.9357 0.5981 0.9099 1\n O O13 1 0.4636 0.3746 0.6321 1\n O O14 1 0.3875 0.8780 0.4533 1\n O O15 1 0.7177 0.8825 0.1992 1\n O O16 1 0.3434 0.9270 0.1538 1\n O O17 1 0.6248 0.0060 0.9096 1\n F F18 1 0.9336 0.5074 0.6073 1\n", "output": "data_image0\n_chemical_formula_structural UTlB5O11F\n_chemical_formula_sum \"U1 Tl1 B5 O11 F1\"\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.4059 0.1914 0.1300 1.0000\n Tl Tl1 1.0000 0.0304 0.8417 0.4151 1.0000\n B B1 1.0000 0.4851 0.8982 0.2705 1.0000\n B B2 1.0000 0.0295 0.1161 0.8767 1.0000\n B B3 1.0000 0.8217 0.8526 0.9909 1.0000\n B B4 1.0000 0.7830 0.3137 0.2127 1.0000\n B B5 1.0000 0.5988 0.2027 0.5204 1.0000\n O O1 1.0000 0.2357 0.1204 0.8890 1.0000\n O O2 1.0000 0.8139 0.2085 0.0260 1.0000\n O O3 1.0000 0.1766 0.2151 0.4949 1.0000\n O O4 1.0000 0.5869 0.1642 0.2102 1.0000\n O O5 1.0000 0.5789 0.2835 0.3375 1.0000\n O O6 1.0000 0.0157 0.1904 0.2626 1.0000\n O O7 1.0000 0.2417 0.5030 0.1024 1.0000\n O O8 1.0000 0.0518 0.8355 0.5070 1.0000\n O O9 1.0000 0.7177 0.8825 0.1992 1.0000\n O O10 1.0000 0.7183 0.2314 0.5617 1.0000\n O O11 1.0000 0.6310 0.0706 0.7982 1.0000\n F F1 1.0000 0.9336 0.5074 0.6073 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a3bcdd6c-386c-40c2-8753-28f9c3c3ea85", "mp_id": "mp-1189617", "action_prompt": "Rotate all surrounding atoms within 3.2578 angstrom of the center atom at index 18 by 178.0357 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Gd3Cu3Sb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd3Cu3Sb4\n_chemical_formula_sum 'Gd6 Cu6 Sb8'\n_cell_volume 451.9315\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.8750 0.2500 0.1250 1\n Gd Gd1 1 0.6250 0.7500 0.3750 1\n Gd Gd2 1 0.2500 0.1250 0.8750 1\n Gd Gd3 1 0.7500 0.3750 0.6250 1\n Gd Gd4 1 0.1250 0.8750 0.2500 1\n Gd Gd5 1 0.3750 0.6250 0.7500 1\n Cu Cu6 1 0.3750 0.2500 0.6250 1\n Cu Cu7 1 0.1250 0.7500 0.8750 1\n Cu Cu8 1 0.2500 0.6250 0.3750 1\n Cu Cu9 1 0.7500 0.8750 0.1250 1\n Cu Cu10 1 0.6250 0.3750 0.2500 1\n Cu Cu11 1 0.8750 0.1250 0.7500 1\n Sb Sb12 1 0.6591 0.5000 0.0000 1\n Sb Sb13 1 0.5000 0.0000 0.6591 1\n Sb Sb14 1 0.0000 0.6591 0.5000 1\n Sb Sb15 1 0.8409 0.8409 0.8409 1\n Sb Sb16 1 0.5000 0.0000 0.1591 1\n Sb Sb17 1 0.1591 0.5000 0.0000 1\n Sb Sb18 1 0.0000 0.1591 0.5000 1\n Sb Sb19 1 0.3409 0.3409 0.3409 1\n", "output": "data_image0\n_chemical_formula_structural Gd6Cu6Sb8\n_chemical_formula_sum \"Gd6 Cu6 Sb8\"\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.8750 0.2500 0.1250 1.0000\n Gd Gd2 1.0000 0.6250 0.7500 0.3750 1.0000\n Gd Gd3 1.0000 0.2500 0.1250 0.8750 1.0000\n Gd Gd4 1.0000 0.7500 0.3750 0.6250 1.0000\n Gd Gd5 1.0000 0.1250 0.8750 0.2500 1.0000\n Gd Gd6 1.0000 0.3750 0.6250 0.7500 1.0000\n Cu Cu1 1.0000 0.2318 0.0713 0.3739 1.0000\n Cu Cu2 1.0000 0.1250 0.7500 0.8750 1.0000\n Cu Cu3 1.0000 0.2500 0.6250 0.3750 1.0000\n Cu Cu4 1.0000 0.5012 0.4145 0.8390 1.0000\n Cu Cu5 1.0000 0.6250 0.3750 0.2500 1.0000\n Cu Cu6 1.0000 0.7367 0.2037 0.2564 1.0000\n Sb Sb1 1.0000 0.6591 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6591 1.0000\n Sb Sb3 1.0000 0.0000 0.6591 0.5000 1.0000\n Sb Sb4 1.0000 0.8409 0.8409 0.8409 1.0000\n Sb Sb5 1.0000 0.5000 0.0000 0.1591 1.0000\n Sb Sb6 1.0000 0.1591 0.5000 0.0000 1.0000\n Sb Sb7 1.0000 0.0000 0.1591 0.5000 1.0000\n Sb Sb8 1.0000 0.3409 0.3409 0.3409 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "22e8634c-50fc-4157-8a5a-4185c14ff806", "mp_id": "mp-1190360", "action_prompt": "Rotate all surrounding atoms within 3.6803 angstrom of the center atom at index 7 by 113.2207 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSeO4\n_chemical_formula_sum 'Ca4 Se4 O16'\n_cell_volume 315.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3503 0.8131 0.7789 1\n Ca Ca1 1 0.1497 0.8131 0.2789 1\n Ca Ca2 1 0.6497 0.1869 0.2211 1\n Ca Ca3 1 0.8503 0.1869 0.7211 1\n Se Se4 1 0.3379 0.3097 0.8053 1\n Se Se5 1 0.1621 0.3097 0.3053 1\n Se Se6 1 0.6621 0.6903 0.1947 1\n Se Se7 1 0.8379 0.6903 0.6947 1\n O O8 1 0.4999 0.1769 0.7552 1\n O O9 1 0.0001 0.1769 0.2552 1\n O O10 1 0.5001 0.8231 0.2448 1\n O O11 1 -0.0001 0.8231 0.7448 1\n O O12 1 0.1550 0.1168 0.8932 1\n O O13 1 0.3450 0.1168 0.3932 1\n O O14 1 0.8450 0.8832 0.1068 1\n O O15 1 0.6550 0.8832 0.6068 1\n O O16 1 0.3980 0.3423 0.9802 1\n O O17 1 0.1020 0.3423 0.4802 1\n O O18 1 0.6020 0.6577 0.0198 1\n O O19 1 0.8980 0.6577 0.5198 1\n O O20 1 0.2897 0.6001 0.6139 1\n O O21 1 0.2103 0.6001 0.1139 1\n O O22 1 0.7103 0.3999 0.3861 1\n O O23 1 0.7897 0.3999 0.8861 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Se4O16\n_chemical_formula_sum \"Ca4 Se4 O16\"\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3503 0.8131 0.7789 1.0000\n Ca Ca2 1.0000 0.1497 0.8131 0.2789 1.0000\n Ca Ca3 1.0000 0.1684 0.5652 0.2211 1.0000\n Ca Ca4 1.0000 0.4134 0.8493 0.7211 1.0000\n Se Se1 1.0000 0.3379 0.3097 0.8053 1.0000\n Se Se2 1.0000 0.1621 0.3097 0.3053 1.0000\n Se Se3 1.0000 0.6621 0.6903 0.1947 1.0000\n Se Se4 1.0000 0.8379 0.6903 0.6947 1.0000\n O O1 1.0000 0.4999 0.1769 0.7552 1.0000\n O O2 1.0000 0.4380 0.1660 0.2552 1.0000\n O O3 1.0000 0.5001 0.8231 0.2448 1.0000\n O O4 1.0000 0.9216 0.4281 0.7448 1.0000\n O O5 1.0000 0.1550 0.1168 0.8932 1.0000\n O O6 1.0000 0.3450 0.1168 0.3932 1.0000\n O O7 1.0000 0.8450 0.8832 0.1068 1.0000\n O O8 1.0000 0.0204 0.8839 0.6068 1.0000\n O O9 1.0000 0.3980 0.3423 0.9802 1.0000\n O O10 1.0000 0.1020 0.3423 0.4802 1.0000\n O O11 1.0000 0.4652 0.6357 0.0198 1.0000\n O O12 1.0000 0.6725 0.8269 0.5198 1.0000\n O O13 1.0000 0.9234 0.3436 0.6139 1.0000\n O O14 1.0000 0.2103 0.6001 0.1139 1.0000\n O O15 1.0000 0.7103 0.3999 0.3861 1.0000\n O O16 1.0000 0.7289 0.6524 0.8861 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e37efa70-46f0-468c-9384-9b179362c461", "mp_id": "mp-1190450", "action_prompt": "Rotate all surrounding atoms within 2.0547 angstrom of the center atom at index 7 by 47.2785 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaNbSe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbSe2O7\n_chemical_formula_sum 'Na2 Nb2 Se4 O14'\n_cell_volume 334.3735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9800 0.9800 0.3646 1\n Na Na1 1 0.0200 0.0200 0.8646 1\n Nb Nb2 1 0.5119 0.5119 0.9004 1\n Nb Nb3 1 0.4881 0.4881 0.4004 1\n Se Se4 1 0.5647 0.9658 0.6262 1\n Se Se5 1 0.9658 0.5647 0.6262 1\n Se Se6 1 0.4353 0.0342 0.1262 1\n Se Se7 1 0.0342 0.4353 0.1262 1\n O O8 1 0.5466 0.7989 0.8104 1\n O O9 1 0.7989 0.5466 0.8104 1\n O O10 1 0.4534 0.2011 0.3104 1\n O O11 1 0.2011 0.4534 0.3104 1\n O O12 1 0.5437 0.7938 0.4445 1\n O O13 1 0.7938 0.5437 0.4445 1\n O O14 1 0.4563 0.2062 0.9445 1\n O O15 1 0.2062 0.4563 0.9445 1\n O O16 1 0.8192 0.0985 0.6222 1\n O O17 1 0.0985 0.8192 0.6222 1\n O O18 1 0.1808 0.9015 0.1222 1\n O O19 1 0.9015 0.1808 0.1222 1\n O O20 1 0.4129 0.4129 0.6314 1\n O O21 1 0.5871 0.5871 0.1314 1\n", "output": "data_image0\n_chemical_formula_structural Na2Nb2Se4O14\n_chemical_formula_sum \"Na2 Nb2 Se4 O14\"\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9800 0.9800 0.3646 1.0000\n Na Na2 1.0000 0.0200 0.0200 0.8646 1.0000\n Nb Nb1 1.0000 0.5119 0.5119 0.9004 1.0000\n Nb Nb2 1.0000 0.4881 0.4881 0.4004 1.0000\n Se Se1 1.0000 0.5647 0.9658 0.6262 1.0000\n Se Se2 1.0000 0.9658 0.5647 0.6262 1.0000\n Se Se3 1.0000 0.4353 0.0342 0.1262 1.0000\n Se Se4 1.0000 0.0342 0.4353 0.1262 1.0000\n O O1 1.0000 0.5466 0.7989 0.8104 1.0000\n O O2 1.0000 0.7989 0.5466 0.8104 1.0000\n O O3 1.0000 0.4534 0.2011 0.3104 1.0000\n O O4 1.0000 0.2537 0.6050 0.2397 1.0000\n O O5 1.0000 0.5437 0.7938 0.4445 1.0000\n O O6 1.0000 0.7938 0.5437 0.4445 1.0000\n O O7 1.0000 0.4563 0.2062 0.9445 1.0000\n O O8 1.0000 0.4470 0.1491 0.6681 1.0000\n O O9 1.0000 0.8192 0.0985 0.6222 1.0000\n O O10 1.0000 0.0985 0.8192 0.6222 1.0000\n O O11 1.0000 0.1808 0.9015 0.1222 1.0000\n O O12 1.0000 0.9287 0.2592 0.2842 1.0000\n O O13 1.0000 0.4129 0.4129 0.6314 1.0000\n O O14 1.0000 0.5871 0.5871 0.1314 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d1fe0d61-6ded-4904-a781-94e583832dd2", "mp_id": "mp-1190471", "action_prompt": "Rotate all surrounding atoms within 3.8536 angstrom of the center atom at index 5 by 58.9039 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba(Sn2Ru)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Sn2Ru)3\n_chemical_formula_sum 'Ba2 Sn12 Ru6'\n_cell_volume 489.0834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.4117 0.5883 0.2500 1\n Ba Ba1 1 0.5883 0.4117 0.7500 1\n Sn Sn2 1 0.8651 0.1349 0.2500 1\n Sn Sn3 1 0.1349 0.8651 0.7500 1\n Sn Sn4 1 0.2393 0.1475 0.2500 1\n Sn Sn5 1 0.1475 0.2393 0.7500 1\n Sn Sn6 1 0.7607 0.8525 0.7500 1\n Sn Sn7 1 0.8525 0.7607 0.2500 1\n Sn Sn8 1 0.2498 0.7502 0.2500 1\n Sn Sn9 1 0.7502 0.2498 0.7500 1\n Sn Sn10 1 0.4863 0.1329 0.2500 1\n Sn Sn11 1 0.1329 0.4863 0.7500 1\n Sn Sn12 1 0.5137 0.8671 0.7500 1\n Sn Sn13 1 0.8671 0.5137 0.2500 1\n Ru Ru14 1 0.5963 0.0266 0.2500 1\n Ru Ru15 1 0.0266 0.5963 0.7500 1\n Ru Ru16 1 0.4037 0.9734 0.7500 1\n Ru Ru17 1 0.9734 0.4037 0.2500 1\n Ru Ru18 1 0.9620 0.0380 0.2500 1\n Ru Ru19 1 0.0380 0.9620 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Sn12Ru6\n_chemical_formula_sum \"Ba2 Sn12 Ru6\"\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0855 0.3842 0.2500 1.0000\n Ba Ba2 1.0000 0.5883 0.4117 0.7500 1.0000\n Sn Sn1 1.0000 0.5700 0.4003 0.2500 1.0000\n Sn Sn2 1.0000 0.1349 0.8651 0.7500 1.0000\n Sn Sn3 1.0000 0.4482 0.4452 0.2500 1.0000\n Sn Sn4 1.0000 0.1475 0.2393 0.7500 1.0000\n Sn Sn5 1.0000 0.3011 0.7191 0.7500 1.0000\n Sn Sn6 1.0000 0.8525 0.7607 0.2500 1.0000\n Sn Sn7 1.0000 0.2498 0.7502 0.2500 1.0000\n Sn Sn8 1.0000 0.7502 0.2498 0.7500 1.0000\n Sn Sn9 1.0000 0.4863 0.1329 0.2500 1.0000\n Sn Sn10 1.0000 0.7484 0.0372 0.7500 1.0000\n Sn Sn11 1.0000 0.5137 0.8671 0.7500 1.0000\n Sn Sn12 1.0000 0.8671 0.5137 0.2500 1.0000\n Ru Ru1 1.0000 0.5963 0.0266 0.2500 1.0000\n Ru Ru2 1.0000 0.0266 0.5963 0.7500 1.0000\n Ru Ru3 1.0000 0.4037 0.9734 0.7500 1.0000\n Ru Ru4 1.0000 0.9734 0.4037 0.2500 1.0000\n Ru Ru5 1.0000 0.8873 0.6176 0.2500 1.0000\n Ru Ru6 1.0000 0.8620 0.5467 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "136ed0d8-4d5f-419b-a0bb-da125a64811d", "mp_id": "mp-1190593", "action_prompt": "Rotate all surrounding atoms within 2.5816 angstrom of the center atom at index 13 by 118.3786 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn2ClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2ClO3\n_chemical_formula_sum 'Mn8 Cl4 O12'\n_cell_volume 337.4084\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.5000 0.0000 1\n Mn Mn2 1 0.5000 0.5000 0.5000 1\n Mn Mn3 1 0.0000 0.0000 0.0000 1\n Mn Mn4 1 0.6944 0.2500 0.2489 1\n Mn Mn5 1 0.1944 0.2500 0.2511 1\n Mn Mn6 1 0.3056 0.7500 0.7511 1\n Mn Mn7 1 0.8056 0.7500 0.7489 1\n Cl Cl8 1 0.8359 0.7500 0.4713 1\n Cl Cl9 1 0.3359 0.7500 0.0287 1\n Cl Cl10 1 0.1641 0.2500 0.5287 1\n Cl Cl11 1 0.6641 0.2500 0.9713 1\n O O12 1 0.6804 0.2500 0.4769 1\n O O13 1 0.1804 0.2500 0.0231 1\n O O14 1 0.3196 0.7500 0.5231 1\n O O15 1 0.8196 0.7500 0.9769 1\n O O16 1 0.9482 0.0599 0.2257 1\n O O17 1 0.4482 0.4401 0.2743 1\n O O18 1 0.0518 0.5599 0.7743 1\n O O19 1 0.5518 0.9401 0.7257 1\n O O20 1 0.0518 0.9401 0.7743 1\n O O21 1 0.5518 0.5599 0.7257 1\n O O22 1 0.9482 0.4401 0.2257 1\n O O23 1 0.4482 0.0599 0.2743 1\n", "output": "data_image0\n_chemical_formula_structural Mn8Cl4O12\n_chemical_formula_sum \"Mn8 Cl4 O12\"\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0184 0.9903 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn4 1.0000 0.5139 0.2279 0.0000 1.0000\n Mn Mn5 1.0000 0.6944 0.2500 0.2489 1.0000\n Mn Mn6 1.0000 0.1737 0.2610 0.2511 1.0000\n Mn Mn7 1.0000 0.3056 0.7500 0.7511 1.0000\n Mn Mn8 1.0000 0.8056 0.7500 0.7489 1.0000\n Cl Cl1 1.0000 0.8359 0.7500 0.4713 1.0000\n Cl Cl2 1.0000 0.3359 0.7500 0.0287 1.0000\n Cl Cl3 1.0000 0.1641 0.2500 0.5287 1.0000\n Cl Cl4 1.0000 0.6641 0.2500 0.9713 1.0000\n O O1 1.0000 0.6804 0.2500 0.4769 1.0000\n O O2 1.0000 0.1804 0.2500 0.0231 1.0000\n O O3 1.0000 0.3196 0.7500 0.5231 1.0000\n O O4 1.0000 0.8196 0.7500 0.9769 1.0000\n O O5 1.0000 0.0038 0.9402 0.2257 1.0000\n O O6 1.0000 0.4482 0.4401 0.2743 1.0000\n O O7 1.0000 0.0518 0.5599 0.7743 1.0000\n O O8 1.0000 0.5518 0.9401 0.7257 1.0000\n O O9 1.0000 0.0518 0.9401 0.7743 1.0000\n O O10 1.0000 0.5518 0.5599 0.7257 1.0000\n O O11 1.0000 0.6271 0.7595 0.2257 1.0000\n O O12 1.0000 0.4482 0.0599 0.2743 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fbb54398-31e8-4917-8a91-dfc16bb38e0a", "mp_id": "mp-1190765", "action_prompt": "Rotate all surrounding atoms within 3.7664 angstrom of the center atom at index 7 by 60.4139 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd3(SiNi3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3(SiNi3)2\n_chemical_formula_sum 'Nd6 Si4 Ni12'\n_cell_volume 355.4032\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7155 0.7155 0.0000 1\n Nd Nd1 1 0.2845 0.0000 0.2845 1\n Nd Nd2 1 0.0000 0.2845 0.2845 1\n Nd Nd3 1 0.2845 0.2845 0.0000 1\n Nd Nd4 1 0.7155 0.0000 0.7155 1\n Nd Nd5 1 0.0000 0.7155 0.7155 1\n Si Si6 1 0.0000 0.0000 0.5000 1\n Si Si7 1 0.0000 0.5000 0.0000 1\n Si Si8 1 0.5000 0.0000 0.0000 1\n Si Si9 1 0.5000 0.5000 0.5000 1\n Ni Ni10 1 0.3307 0.3307 0.6614 1\n Ni Ni11 1 0.6693 0.0000 0.3307 1\n Ni Ni12 1 0.0000 0.6693 0.3307 1\n Ni Ni13 1 0.6693 0.3307 0.0000 1\n Ni Ni14 1 0.3307 0.6614 0.3307 1\n Ni Ni15 1 0.0000 0.3307 0.6693 1\n Ni Ni16 1 0.3307 0.6693 0.0000 1\n Ni Ni17 1 0.3307 0.0000 0.6693 1\n Ni Ni18 1 0.6614 0.3307 0.3307 1\n Ni Ni19 1 0.6693 0.6693 0.3386 1\n Ni Ni20 1 0.6693 0.3386 0.6693 1\n Ni Ni21 1 0.3386 0.6693 0.6693 1\n", "output": "data_image0\n_chemical_formula_structural Nd6Si4Ni12\n_chemical_formula_sum \"Nd6 Si4 Ni12\"\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7873 0.7146 0.2164 1.0000\n Nd Nd2 1.0000 0.9270 0.7164 0.4956 1.0000\n Nd Nd3 1.0000 0.7373 0.9997 0.7812 1.0000\n Nd Nd4 1.0000 0.2127 0.2854 0.7836 1.0000\n Nd Nd5 1.0000 0.0689 0.2836 0.4920 1.0000\n Nd Nd6 1.0000 0.5918 0.9961 0.2104 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si2 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si3 1.0000 0.5000 0.0000 0.0000 1.0000\n Si Si4 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni1 1.0000 0.3307 0.3307 0.6614 1.0000\n Ni Ni2 1.0000 0.6693 0.0000 0.3307 1.0000\n Ni Ni3 1.0000 0.8346 0.3365 0.1672 1.0000\n Ni Ni4 1.0000 0.6129 0.3314 0.8300 1.0000\n Ni Ni5 1.0000 0.1627 0.3286 0.1593 1.0000\n Ni Ni6 1.0000 0.4946 0.6593 0.8244 1.0000\n Ni Ni7 1.0000 0.3871 0.6686 0.1700 1.0000\n Ni Ni8 1.0000 0.3307 0.0000 0.6693 1.0000\n Ni Ni9 1.0000 0.6614 0.3307 0.3307 1.0000\n Ni Ni10 1.0000 0.6693 0.6693 0.3386 1.0000\n Ni Ni11 1.0000 0.1665 0.6672 0.8324 1.0000\n Ni Ni12 1.0000 0.3386 0.6693 0.6693 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ed5282ff-d2a1-45fa-8c4c-f245bfec44ba", "mp_id": "mp-1190906", "action_prompt": "Rotate all surrounding atoms within 3.6678 angstrom of the center atom at index 14 by 91.8934 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zn(NO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(NO4)2\n_chemical_formula_sum 'Zn2 N4 O16'\n_cell_volume 287.8753\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5000 0.0000 0.0000 1\n Zn Zn1 1 0.0000 0.0000 0.5000 1\n N N2 1 0.8401 0.7527 0.8078 1\n N N3 1 0.3401 0.2473 0.6922 1\n N N4 1 0.1599 0.2473 0.1922 1\n N N5 1 0.6599 0.7527 0.3078 1\n O O6 1 0.8550 0.9761 0.7516 1\n O O7 1 0.3550 0.0239 0.7484 1\n O O8 1 0.1450 0.0239 0.2484 1\n O O9 1 0.6450 0.9761 0.2516 1\n O O10 1 0.9310 0.5824 0.7402 1\n O O11 1 0.4310 0.4176 0.7598 1\n O O12 1 0.0690 0.4176 0.2598 1\n O O13 1 0.5690 0.5824 0.2402 1\n O O14 1 0.7305 0.7179 0.9318 1\n O O15 1 0.2305 0.2821 0.5682 1\n O O16 1 0.2695 0.2821 0.0682 1\n O O17 1 0.7695 0.7179 0.4318 1\n O O18 1 0.2482 0.7899 0.0385 1\n O O19 1 0.7482 0.2101 0.4615 1\n O O20 1 0.7518 0.2101 0.9615 1\n O O21 1 0.2518 0.7899 0.5385 1\n", "output": "data_image0\n_chemical_formula_structural Zn2N4O16\n_chemical_formula_sum \"Zn2 N4 O16\"\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.5000 0.2740 0.4248 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N1 1.0000 0.8401 0.5222 0.9145 1.0000\n N N2 1.0000 0.3401 0.2473 0.6922 1.0000\n N N3 1.0000 0.1599 0.2473 0.1922 1.0000\n N N4 1.0000 0.6599 0.7370 0.9340 1.0000\n O O1 1.0000 0.8550 0.4279 0.7746 1.0000\n O O2 1.0000 0.3550 0.4486 0.3804 1.0000\n O O3 1.0000 0.1450 0.0239 0.2484 1.0000\n O O4 1.0000 0.6450 0.6428 0.7941 1.0000\n O O5 1.0000 0.9310 0.4207 0.0255 1.0000\n O O6 1.0000 0.4310 0.4558 0.1295 1.0000\n O O7 1.0000 0.0690 0.4176 0.2598 1.0000\n O O8 1.0000 0.5690 0.6355 0.0450 1.0000\n O O9 1.0000 0.7305 0.7179 0.9318 1.0000\n O O10 1.0000 0.2305 0.2821 0.5682 1.0000\n O O11 1.0000 0.2695 0.2821 0.0682 1.0000\n O O12 1.0000 0.7695 0.7179 0.4318 1.0000\n O O13 1.0000 0.2482 0.3131 0.9209 1.0000\n O O14 1.0000 0.7482 0.2101 0.4615 1.0000\n O O15 1.0000 0.7518 0.7783 0.2537 1.0000\n O O16 1.0000 0.2518 0.7899 0.5385 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "412f6d8b-d3ea-4e26-8583-82f160ba3ecf", "mp_id": "mp-1191263", "action_prompt": "Rotate all surrounding atoms within 3.6832 angstrom of the center atom at index 18 by 312.2992 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeIn2Pd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeIn2Pd3\n_chemical_formula_sum 'Ce4 In8 Pd12'\n_cell_volume 479.4255\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.2500 0.4418 0.7301 1\n Ce Ce1 1 0.2500 0.0582 0.2301 1\n Ce Ce2 1 0.7500 0.5582 0.2699 1\n Ce Ce3 1 0.7500 0.9418 0.7699 1\n In In4 1 0.2500 0.8851 0.5168 1\n In In5 1 0.2500 0.6149 0.0168 1\n In In6 1 0.7500 0.1149 0.4832 1\n In In7 1 0.7500 0.3851 0.9832 1\n In In8 1 0.2500 0.1595 0.8953 1\n In In9 1 0.2500 0.3405 0.3953 1\n In In10 1 0.7500 0.8405 0.1047 1\n In In11 1 0.7500 0.6595 0.6047 1\n Pd Pd12 1 0.2500 0.1466 0.6199 1\n Pd Pd13 1 0.2500 0.3534 0.1199 1\n Pd Pd14 1 0.7500 0.8534 0.3801 1\n Pd Pd15 1 0.7500 0.6466 0.8801 1\n Pd Pd16 1 0.2500 0.7371 0.7437 1\n Pd Pd17 1 0.2500 0.7629 0.2437 1\n Pd Pd18 1 0.7500 0.2629 0.2563 1\n Pd Pd19 1 0.7500 0.2371 0.7563 1\n Pd Pd20 1 0.2500 0.8952 0.9735 1\n Pd Pd21 1 0.2500 0.6048 0.4735 1\n Pd Pd22 1 0.7500 0.1048 0.0265 1\n Pd Pd23 1 0.7500 0.3952 0.5265 1\n", "output": "data_image0\n_chemical_formula_structural Ce4In8Pd12\n_chemical_formula_sum \"Ce4 In8 Pd12\"\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.2500 0.4418 0.7301 1.0000\n Ce Ce2 1.0000 0.3711 0.0582 0.4077 1.0000\n Ce Ce3 1.0000 0.7720 0.5582 0.2654 1.0000\n Ce Ce4 1.0000 0.7500 0.9418 0.7699 1.0000\n In In1 1.0000 0.2500 0.8851 0.5168 1.0000\n In In2 1.0000 0.2500 0.6149 0.0168 1.0000\n In In3 1.0000 0.1171 0.1149 0.4090 1.0000\n In In4 1.0000 0.9261 0.3851 0.7455 1.0000\n In In5 1.0000 0.2500 0.1595 0.8953 1.0000\n In In6 1.0000 0.6384 0.3405 0.5189 1.0000\n In In7 1.0000 0.7500 0.8405 0.1047 1.0000\n In In8 1.0000 0.7500 0.6595 0.6047 1.0000\n Pd Pd1 1.0000 0.2500 0.1466 0.6199 1.0000\n Pd Pd2 1.0000 0.1928 0.3534 0.3335 1.0000\n Pd Pd3 1.0000 0.7500 0.8534 0.3801 1.0000\n Pd Pd4 1.0000 0.7500 0.6466 0.8801 1.0000\n Pd Pd5 1.0000 0.2500 0.7371 0.7437 1.0000\n Pd Pd6 1.0000 0.2500 0.7629 0.2437 1.0000\n Pd Pd7 1.0000 0.7500 0.2629 0.2563 1.0000\n Pd Pd8 1.0000 0.7500 0.2371 0.7563 1.0000\n Pd Pd9 1.0000 0.2500 0.8952 0.9735 1.0000\n Pd Pd10 1.0000 0.2500 0.6048 0.4735 1.0000\n Pd Pd11 1.0000 0.3781 0.1048 0.1016 1.0000\n Pd Pd12 1.0000 0.1871 0.3952 0.4381 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ecbcd2e6-ecd5-4fb1-b690-440d52e70273", "mp_id": "mp-1191575", "action_prompt": "Rotate all surrounding atoms within 3.6692 angstrom of the center atom at index 12 by 99.5405 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2Cr2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cr2O7\n_chemical_formula_sum 'K4 Cr4 O14'\n_cell_volume 428.0171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3528 0.3528 0.6888 1\n K K1 1 0.6472 0.6472 0.3112 1\n K K2 1 0.3505 0.3505 0.2195 1\n K K3 1 0.6495 0.6495 0.7805 1\n Cr Cr4 1 0.8650 0.8650 0.0071 1\n Cr Cr5 1 0.1350 0.1350 0.9929 1\n Cr Cr6 1 0.8902 0.8902 0.5814 1\n Cr Cr7 1 0.1098 0.1098 0.4186 1\n O O8 1 0.0959 0.7207 0.0873 1\n O O9 1 0.2793 0.9041 0.9127 1\n O O10 1 0.9041 0.2793 0.9127 1\n O O11 1 0.7207 0.0959 0.0873 1\n O O12 1 0.8928 0.8928 0.7981 1\n O O13 1 0.1072 0.1072 0.2019 1\n O O14 1 0.1638 0.7372 0.4863 1\n O O15 1 0.2628 0.8362 0.5137 1\n O O16 1 0.8362 0.2628 0.5137 1\n O O17 1 0.7372 0.1638 0.4863 1\n O O18 1 0.7511 0.7511 0.0426 1\n O O19 1 0.2489 0.2489 0.9574 1\n O O20 1 0.7790 0.7790 0.5311 1\n O O21 1 0.2210 0.2210 0.4689 1\n", "output": "data_image0\n_chemical_formula_structural K4Cr4O14\n_chemical_formula_sum \"K4 Cr4 O14\"\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3528 0.3528 0.6888 1.0000\n K K2 1.0000 0.6472 0.6472 0.3112 1.0000\n K K3 1.0000 0.3505 0.3505 0.2195 1.0000\n K K4 1.0000 0.0766 0.6363 0.1741 1.0000\n Cr Cr1 1.0000 0.1229 0.8315 0.0121 1.0000\n Cr Cr2 1.0000 0.1350 0.1350 0.9929 1.0000\n Cr Cr3 1.0000 0.6778 0.8812 0.8491 1.0000\n Cr Cr4 1.0000 0.1098 0.1098 0.4186 1.0000\n O O1 1.0000 0.4066 0.6632 0.8086 1.0000\n O O2 1.0000 0.0821 0.8895 0.3490 1.0000\n O O3 1.0000 0.4317 0.2724 0.1187 1.0000\n O O4 1.0000 0.7562 0.0461 0.5783 1.0000\n O O5 1.0000 0.8928 0.8928 0.7981 1.0000\n O O6 1.0000 0.1072 0.1072 0.2019 1.0000\n O O7 1.0000 0.7860 0.6984 0.6480 1.0000\n O O8 1.0000 0.7314 0.8036 0.4906 1.0000\n O O9 1.0000 0.0523 0.2372 0.2793 1.0000\n O O10 1.0000 0.1068 0.1320 0.4367 1.0000\n O O11 1.0000 0.2528 0.7132 0.1787 1.0000\n O O12 1.0000 0.2489 0.2489 0.9574 1.0000\n O O13 1.0000 0.7194 0.7623 0.0301 1.0000\n O O14 1.0000 0.2210 0.2210 0.4689 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d8d9c396-42cd-4d0a-b7e8-0ab94e240974", "mp_id": "mp-1191633", "action_prompt": "Rotate all surrounding atoms within 2.5504 angstrom of the center atom at index 5 by 282.0832 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VO2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2F3\n_chemical_formula_sum 'V4 O8 F12'\n_cell_volume 372.8987\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.0000 0.0000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.0000 0.5000 0.5000 1\n V V3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.3787 0.7768 0.4457 1\n O O5 1 0.8787 0.2232 0.0543 1\n O O6 1 0.6213 0.2232 0.5543 1\n O O7 1 0.1213 0.7768 0.9457 1\n O O8 1 0.6367 0.8450 0.4048 1\n O O9 1 0.1367 0.1550 0.0952 1\n O O10 1 0.3633 0.1550 0.5952 1\n O O11 1 0.8633 0.8450 0.9048 1\n F F12 1 0.9685 0.7573 0.2654 1\n F F13 1 0.4685 0.2427 0.2346 1\n F F14 1 0.0315 0.2427 0.7346 1\n F F15 1 0.5315 0.7573 0.7654 1\n F F16 1 0.3868 0.7120 0.0748 1\n F F17 1 0.8868 0.2880 0.4252 1\n F F18 1 0.6132 0.2880 0.9252 1\n F F19 1 0.1132 0.7120 0.5748 1\n F F20 1 0.6390 0.6215 0.1066 1\n F F21 1 0.1390 0.3785 0.3934 1\n F F22 1 0.3610 0.3785 0.8934 1\n F F23 1 0.8610 0.6215 0.6066 1\n", "output": "data_image0\n_chemical_formula_structural V4O8F12\n_chemical_formula_sum \"V4 O8 F12\"\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.0369 0.2275 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.5000 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.3787 0.7768 0.4457 1.0000\n O O2 1.0000 0.8787 0.2232 0.0543 1.0000\n O O3 1.0000 0.6213 0.2232 0.5543 1.0000\n O O4 1.0000 0.1213 0.7768 0.9457 1.0000\n O O5 1.0000 0.6367 0.8450 0.4048 1.0000\n O O6 1.0000 0.1367 0.1550 0.0952 1.0000\n O O7 1.0000 0.3633 0.1550 0.5952 1.0000\n O O8 1.0000 0.8633 0.8450 0.9048 1.0000\n F F1 1.0000 0.9685 0.7573 0.2654 1.0000\n F F2 1.0000 0.4685 0.2427 0.2346 1.0000\n F F3 1.0000 0.0315 0.2427 0.7346 1.0000\n F F4 1.0000 0.5315 0.7573 0.7654 1.0000\n F F5 1.0000 0.3868 0.7120 0.0748 1.0000\n F F6 1.0000 0.8868 0.2880 0.4252 1.0000\n F F7 1.0000 0.6132 0.2880 0.9252 1.0000\n F F8 1.0000 0.1132 0.7120 0.5748 1.0000\n F F9 1.0000 0.6390 0.6215 0.1066 1.0000\n F F10 1.0000 0.1390 0.3785 0.3934 1.0000\n F F11 1.0000 0.3610 0.3785 0.8934 1.0000\n F F12 1.0000 0.8610 0.6215 0.6066 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "49f3ebc7-ce63-43db-bb70-06b2ed96d4de", "mp_id": "mp-1191681", "action_prompt": "Rotate all surrounding atoms within 3.5338 angstrom of the center atom at index 2 by 179.5135 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu2Co12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Co12P7\n_chemical_formula_sum 'Eu2 Co12 P7'\n_cell_volume 256.4832\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.6665 0.3336 1\n Eu Eu1 1 0.5000 0.3336 0.6666 1\n Co Co2 1 0.0000 0.3759 0.9437 1\n Co Co3 1 0.0000 0.0560 0.4318 1\n Co Co4 1 0.0000 0.5680 0.6241 1\n Co Co5 1 0.0000 0.8814 0.7294 1\n Co Co6 1 0.0000 0.2706 0.1520 1\n Co Co7 1 0.0000 0.8479 0.1186 1\n Co Co8 1 0.5000 0.9495 0.5678 1\n Co Co9 1 0.5000 0.4322 0.3822 1\n Co Co10 1 0.5000 0.6178 0.0502 1\n Co Co11 1 0.5000 0.1323 0.8959 1\n Co Co12 1 0.5000 0.1033 0.2348 1\n Co Co13 1 0.5000 0.7652 0.8687 1\n P P14 1 0.0000 0.1100 0.7076 1\n P P15 1 0.0000 0.2923 0.4024 1\n P P16 1 0.0000 0.5977 0.8899 1\n P P17 1 0.5000 0.7090 0.6019 1\n P P18 1 0.5000 0.3983 0.1070 1\n P P19 1 0.5000 0.8930 0.2912 1\n P P20 1 0.0000 0.9999 0.0005 1\n", "output": "data_image0\n_chemical_formula_structural Eu2Co12P7\n_chemical_formula_sum \"Eu2 Co12 P7\"\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0114 0.2774 0.5539 1.0000\n Eu Eu2 1.0000 0.5052 0.6121 0.2228 1.0000\n Co Co1 1.0000 0.0000 0.3759 0.9437 1.0000\n Co Co2 1.0000 0.0000 0.0560 0.4318 1.0000\n Co Co3 1.0000 0.0000 0.5680 0.6241 1.0000\n Co Co4 1.0000 0.0000 0.8814 0.7294 1.0000\n Co Co5 1.0000 0.0147 0.0633 0.7354 1.0000\n Co Co6 1.0000 0.0000 0.8479 0.1186 1.0000\n Co Co7 1.0000 0.5000 0.9495 0.5678 1.0000\n Co Co8 1.0000 0.5000 0.4322 0.3822 1.0000\n Co Co9 1.0000 0.5167 0.5134 0.8391 1.0000\n Co Co10 1.0000 0.5009 0.1811 0.9935 1.0000\n Co Co11 1.0000 0.5000 0.1033 0.2348 1.0000\n Co Co12 1.0000 0.5000 0.7652 0.8687 1.0000\n P P1 1.0000 0.0044 0.3464 0.1799 1.0000\n P P2 1.0000 0.0000 0.2923 0.4024 1.0000\n P P3 1.0000 0.0010 0.6516 0.9976 1.0000\n P P4 1.0000 0.5000 0.7090 0.6019 1.0000\n P P5 1.0000 0.5156 0.2371 0.7823 1.0000\n P P6 1.0000 0.5000 0.8930 0.2912 1.0000\n P P7 1.0000 0.0000 0.9999 0.0005 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "07e379a5-05f8-41c7-949f-97f99378c50d", "mp_id": "mp-1192077", "action_prompt": "Rotate all surrounding atoms within 2.5887 angstrom of the center atom at index 16 by 201.2190 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba8 C16'\n_cell_volume 422.1516\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.0043 0.3201 1\n Ba Ba1 1 0.2500 0.5043 0.1799 1\n Ba Ba2 1 0.7500 0.9957 0.6800 1\n Ba Ba3 1 0.7500 0.4957 0.8200 1\n Ba Ba4 1 0.2500 0.8548 0.9025 1\n Ba Ba5 1 0.2500 0.3548 0.5975 1\n Ba Ba6 1 0.7500 0.1452 0.0975 1\n Ba Ba7 1 0.7500 0.6452 0.4025 1\n C C8 1 0.2500 0.3726 0.9085 1\n C C9 1 0.2500 0.8726 0.5915 1\n C C10 1 0.7500 0.6274 0.0915 1\n C C11 1 0.7500 0.1274 0.4085 1\n C C12 1 0.2500 0.2105 0.0028 1\n C C13 1 0.2500 0.7105 0.4972 1\n C C14 1 0.7500 0.7895 0.9972 1\n C C15 1 0.7500 0.2895 0.5028 1\n C C16 1 0.1087 0.2076 0.8644 1\n C C17 1 0.3913 0.7076 0.6356 1\n C C18 1 0.6087 0.7924 0.1356 1\n C C19 1 0.8913 0.2924 0.3644 1\n C C20 1 0.8913 0.7924 0.1356 1\n C C21 1 0.6087 0.2924 0.3644 1\n C C22 1 0.3913 0.2076 0.8644 1\n C C23 1 0.1087 0.7076 0.6356 1\n", "output": "data_image0\n_chemical_formula_structural Ba8C16\n_chemical_formula_sum \"Ba8 C16\"\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.0043 0.3201 1.0000\n Ba Ba2 1.0000 0.2500 0.5043 0.1799 1.0000\n Ba Ba3 1.0000 0.7500 0.9957 0.6800 1.0000\n Ba Ba4 1.0000 0.7500 0.4957 0.8200 1.0000\n Ba Ba5 1.0000 0.2500 0.8548 0.9025 1.0000\n Ba Ba6 1.0000 0.2500 0.3548 0.5975 1.0000\n Ba Ba7 1.0000 0.7500 0.1452 0.0975 1.0000\n Ba Ba8 1.0000 0.7500 0.6452 0.4025 1.0000\n C C1 1.0000 0.0603 0.0171 0.9085 1.0000\n C C2 1.0000 0.2500 0.8726 0.5915 1.0000\n C C3 1.0000 0.7500 0.6274 0.0915 1.0000\n C C4 1.0000 0.7500 0.1274 0.4085 1.0000\n C C5 1.0000 0.9783 0.1683 0.0028 1.0000\n C C6 1.0000 0.2500 0.7105 0.4972 1.0000\n C C7 1.0000 0.7500 0.7895 0.9972 1.0000\n C C8 1.0000 0.7500 0.2895 0.5028 1.0000\n C C9 1.0000 0.1087 0.2076 0.8644 1.0000\n C C10 1.0000 0.3913 0.7076 0.6356 1.0000\n C C11 1.0000 0.6087 0.7924 0.1356 1.0000\n C C12 1.0000 0.8913 0.2924 0.3644 1.0000\n C C13 1.0000 0.8913 0.7924 0.1356 1.0000\n C C14 1.0000 0.6087 0.2924 0.3644 1.0000\n C C15 1.0000 0.8451 0.1343 0.8644 1.0000\n C C16 1.0000 0.1087 0.7076 0.6356 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "afd0b935-0c81-47e7-9481-1c77c0971a9b", "mp_id": "mp-1192111", "action_prompt": "Rotate all surrounding atoms within 3.5862 angstrom of the center atom at index 0 by 65.4766 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiEr(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiEr(WO4)2\n_chemical_formula_sum 'Li2 Er2 W4 O16'\n_cell_volume 301.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2471 0.5000 0.7500 1\n Li Li1 1 0.7529 0.5000 0.2500 1\n Er Er2 1 0.6852 0.0000 0.7500 1\n Er Er3 1 0.3148 0.0000 0.2500 1\n W W4 1 0.1768 0.2356 0.5139 1\n W W5 1 0.8232 0.7644 0.4861 1\n W W6 1 0.1768 0.7644 0.9861 1\n W W7 1 0.8232 0.2356 0.0139 1\n O O8 1 0.6276 0.7890 0.6099 1\n O O9 1 0.3724 0.2110 0.3901 1\n O O10 1 0.6276 0.2110 0.8901 1\n O O11 1 0.3724 0.7890 0.1099 1\n O O12 1 0.3726 0.2704 0.6360 1\n O O13 1 0.6274 0.7296 0.3640 1\n O O14 1 0.3726 0.7296 0.8640 1\n O O15 1 0.6274 0.2704 0.1360 1\n O O16 1 0.0848 0.8500 0.6123 1\n O O17 1 0.9152 0.1500 0.3877 1\n O O18 1 0.0848 0.1500 0.8877 1\n O O19 1 0.9152 0.8500 0.1123 1\n O O20 1 0.8900 0.3502 0.5976 1\n O O21 1 0.1100 0.6498 0.4024 1\n O O22 1 0.8900 0.6498 0.9024 1\n O O23 1 0.1100 0.3502 0.0976 1\n", "output": "data_image0\n_chemical_formula_structural Li2Er2W4O16\n_chemical_formula_sum \"Li2 Er2 W4 O16\"\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2471 0.5000 0.7500 1.0000\n Li Li2 1.0000 0.7529 0.5000 0.2500 1.0000\n Er Er1 1.0000 0.6852 0.0000 0.7500 1.0000\n Er Er2 1.0000 0.3148 0.0000 0.2500 1.0000\n W W1 1.0000 0.1768 0.7810 0.8674 1.0000\n W W2 1.0000 0.8232 0.7644 0.4861 1.0000\n W W3 1.0000 0.1768 0.2190 0.6326 1.0000\n W W4 1.0000 0.8232 0.2356 0.0139 1.0000\n O O1 1.0000 0.6276 0.4351 0.6142 1.0000\n O O2 1.0000 0.3724 0.2110 0.3901 1.0000\n O O3 1.0000 0.6276 0.5649 0.8858 1.0000\n O O4 1.0000 0.3724 0.7890 0.1099 1.0000\n O O5 1.0000 0.3726 0.0701 0.8536 1.0000\n O O6 1.0000 0.6274 0.7296 0.3640 1.0000\n O O7 1.0000 0.3726 0.9299 0.6464 1.0000\n O O8 1.0000 0.6274 0.2704 0.1360 1.0000\n O O9 1.0000 0.0848 0.4898 0.5861 1.0000\n O O10 1.0000 0.9152 0.1500 0.3877 1.0000\n O O11 1.0000 0.0848 0.5102 0.9139 1.0000\n O O12 1.0000 0.9152 0.8500 0.1123 1.0000\n O O13 1.0000 0.8900 0.0528 0.8162 1.0000\n O O14 1.0000 0.1100 0.6498 0.4024 1.0000\n O O15 1.0000 0.8900 0.9472 0.6838 1.0000\n O O16 1.0000 0.1100 0.3502 0.0976 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "86b71657-bbad-4aa6-8707-ebfdd888275e", "mp_id": "mp-1192527", "action_prompt": "Rotate all surrounding atoms within 3.0259 angstrom of the center atom at index 8 by 124.8058 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba4Li2(CdP2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Li2(CdP2)3\n_chemical_formula_sum 'Ba8 Li4 Cd6 P12'\n_cell_volume 769.0647\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9838 0.0162 0.3777 1\n Ba Ba1 1 0.0162 0.9838 0.6223 1\n Ba Ba2 1 0.9838 0.0162 0.1223 1\n Ba Ba3 1 0.0162 0.9838 0.8777 1\n Ba Ba4 1 0.8284 0.1716 0.9316 1\n Ba Ba5 1 0.1716 0.8284 0.0684 1\n Ba Ba6 1 0.8284 0.1716 0.5684 1\n Ba Ba7 1 0.1716 0.8284 0.4316 1\n Li Li8 1 0.8492 0.1508 0.2500 1\n Li Li9 1 0.1508 0.8492 0.7500 1\n Li Li10 1 0.5630 0.4370 0.2500 1\n Li Li11 1 0.4370 0.5630 0.7500 1\n Cd Cd12 1 0.3495 0.6505 0.3743 1\n Cd Cd13 1 0.6505 0.3495 0.6257 1\n Cd Cd14 1 0.3495 0.6505 0.1257 1\n Cd Cd15 1 0.6505 0.3495 0.8743 1\n Cd Cd16 1 0.7039 0.2961 0.2500 1\n Cd Cd17 1 0.2961 0.7039 0.7500 1\n P P18 1 0.7805 0.2195 0.3815 1\n P P19 1 0.2195 0.7805 0.6185 1\n P P20 1 0.7805 0.2195 0.1185 1\n P P21 1 0.2195 0.7805 0.8815 1\n P P22 1 0.5558 0.4442 0.4888 1\n P P23 1 0.4442 0.5558 0.5112 1\n P P24 1 0.5558 0.4442 0.0112 1\n P P25 1 0.4442 0.5558 0.9888 1\n P P26 1 0.4303 0.5697 0.2500 1\n P P27 1 0.5697 0.4303 0.7500 1\n P P28 1 0.1203 0.8797 0.2500 1\n P P29 1 0.8797 0.1203 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ba8Li4Cd6P12\n_chemical_formula_sum \"Ba8 Li4 Cd6 P12\"\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9838 0.0162 0.3777 1.0000\n Ba Ba2 1.0000 0.0162 0.9838 0.6223 1.0000\n Ba Ba3 1.0000 0.9838 0.0162 0.1223 1.0000\n Ba Ba4 1.0000 0.0162 0.9838 0.8777 1.0000\n Ba Ba5 1.0000 0.8284 0.1716 0.9316 1.0000\n Ba Ba6 1.0000 0.1716 0.8284 0.0684 1.0000\n Ba Ba7 1.0000 0.8284 0.1716 0.5684 1.0000\n Ba Ba8 1.0000 0.1716 0.8284 0.4316 1.0000\n Li Li1 1.0000 0.8492 0.1508 0.2500 1.0000\n Li Li2 1.0000 0.1508 0.8492 0.7500 1.0000\n Li Li3 1.0000 0.5630 0.4370 0.2500 1.0000\n Li Li4 1.0000 0.4370 0.5630 0.7500 1.0000\n Cd Cd1 1.0000 0.3495 0.6505 0.3743 1.0000\n Cd Cd2 1.0000 0.6505 0.3495 0.6257 1.0000\n Cd Cd3 1.0000 0.3495 0.6505 0.1257 1.0000\n Cd Cd4 1.0000 0.6505 0.3495 0.8743 1.0000\n Cd Cd5 1.0000 0.4976 0.0678 0.2190 1.0000\n Cd Cd6 1.0000 0.2961 0.7039 0.7500 1.0000\n P P1 1.0000 0.0588 0.5275 0.1603 1.0000\n P P2 1.0000 0.2195 0.7805 0.6185 1.0000\n P P3 1.0000 0.3073 0.6957 0.3104 1.0000\n P P4 1.0000 0.2195 0.7805 0.8815 1.0000\n P P5 1.0000 0.5558 0.4442 0.4888 1.0000\n P P6 1.0000 0.4442 0.5558 0.5112 1.0000\n P P7 1.0000 0.5558 0.4442 0.0112 1.0000\n P P8 1.0000 0.4442 0.5558 0.9888 1.0000\n P P9 1.0000 0.8358 0.9117 0.1607 1.0000\n P P10 1.0000 0.5697 0.4303 0.7500 1.0000\n P P11 1.0000 0.1203 0.8797 0.2500 1.0000\n P P12 1.0000 0.8797 0.1203 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "de129d0a-98f8-4d42-92fd-938121d6802e", "mp_id": "mp-1192550", "action_prompt": "Rotate all surrounding atoms within 2.8723 angstrom of the center atom at index 26 by 166.0245 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbBaPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaPS4\n_chemical_formula_sum 'Rb4 Ba4 P4 S16'\n_cell_volume 818.4648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.8458 0.9157 1\n Rb Rb1 1 0.2500 0.6542 0.4157 1\n Rb Rb2 1 0.7500 0.1542 0.0843 1\n Rb Rb3 1 0.7500 0.3458 0.5843 1\n Ba Ba4 1 0.2500 0.3944 0.8510 1\n Ba Ba5 1 0.2500 0.1056 0.3510 1\n Ba Ba6 1 0.7500 0.6056 0.1490 1\n Ba Ba7 1 0.7500 0.8944 0.6490 1\n P P8 1 0.2500 0.1074 0.6841 1\n P P9 1 0.2500 0.3926 0.1841 1\n P P10 1 0.7500 0.8926 0.3159 1\n P P11 1 0.7500 0.6074 0.8159 1\n S S12 1 0.4945 0.1154 0.7841 1\n S S13 1 0.0055 0.3846 0.2841 1\n S S14 1 0.9945 0.8846 0.2159 1\n S S15 1 0.5055 0.6154 0.7159 1\n S S16 1 0.5055 0.8846 0.2159 1\n S S17 1 0.9945 0.6154 0.7159 1\n S S18 1 0.0055 0.1154 0.7841 1\n S S19 1 0.4945 0.3846 0.2841 1\n S S20 1 0.2500 0.2714 0.5815 1\n S S21 1 0.2500 0.2286 0.0815 1\n S S22 1 0.7500 0.7286 0.4185 1\n S S23 1 0.7500 0.7714 0.9185 1\n S S24 1 0.2500 0.9363 0.5902 1\n S S25 1 0.2500 0.5637 0.0902 1\n S S26 1 0.7500 0.0637 0.4098 1\n S S27 1 0.7500 0.4363 0.9098 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Ba4P4S16\n_chemical_formula_sum \"Rb4 Ba4 P4 S16\"\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.8458 0.9157 1.0000\n Rb Rb2 1.0000 0.2500 0.6542 0.4157 1.0000\n Rb Rb3 1.0000 0.7500 0.1542 0.0843 1.0000\n Rb Rb4 1.0000 0.7500 0.3458 0.5843 1.0000\n Ba Ba1 1.0000 0.2500 0.3944 0.8510 1.0000\n Ba Ba2 1.0000 0.2500 0.1056 0.3510 1.0000\n Ba Ba3 1.0000 0.7500 0.6056 0.1490 1.0000\n Ba Ba4 1.0000 0.7500 0.8944 0.6490 1.0000\n P P1 1.0000 0.2500 0.1074 0.6841 1.0000\n P P2 1.0000 0.2500 0.3926 0.1841 1.0000\n P P3 1.0000 0.0493 0.2593 0.3159 1.0000\n P P4 1.0000 0.7500 0.6074 0.8159 1.0000\n S S1 1.0000 0.4945 0.1154 0.7841 1.0000\n S S2 1.0000 0.0055 0.3846 0.2841 1.0000\n S S3 1.0000 0.9945 0.8846 0.2159 1.0000\n S S4 1.0000 0.5055 0.6154 0.7159 1.0000\n S S5 1.0000 0.5055 0.8846 0.2159 1.0000\n S S6 1.0000 0.9945 0.6154 0.7159 1.0000\n S S7 1.0000 0.0055 0.1154 0.7841 1.0000\n S S8 1.0000 0.4945 0.3846 0.2841 1.0000\n S S9 1.0000 0.2500 0.2714 0.5815 1.0000\n S S10 1.0000 0.2500 0.2286 0.0815 1.0000\n S S11 1.0000 0.7500 0.7286 0.4185 1.0000\n S S12 1.0000 0.7500 0.7714 0.9185 1.0000\n S S13 1.0000 0.2500 0.9363 0.5902 1.0000\n S S14 1.0000 0.2500 0.5637 0.0902 1.0000\n S S15 1.0000 0.7500 0.0637 0.4098 1.0000\n S S16 1.0000 0.7500 0.4363 0.9098 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "db6ec42e-2da6-49d8-8936-0d77d8e5ebad", "mp_id": "mp-1192556", "action_prompt": "Rotate all surrounding atoms within 1.9944 angstrom of the center atom at index 15 by 49.4596 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbInTe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe3O8\n_chemical_formula_sum 'Rb2 In2 Te6 O16'\n_cell_volume 477.8020\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8391 0.1193 0.1669 1\n Rb Rb1 1 0.1609 0.8807 0.8331 1\n In In2 1 0.5000 0.5000 0.0000 1\n In In3 1 0.0000 0.5000 0.5000 1\n Te Te4 1 0.2222 0.9921 0.4188 1\n Te Te5 1 0.7778 0.0079 0.5812 1\n Te Te6 1 0.0698 0.6772 0.1496 1\n Te Te7 1 0.9302 0.3228 0.8504 1\n Te Te8 1 0.5165 0.5260 0.3353 1\n Te Te9 1 0.4835 0.4740 0.6647 1\n O O10 1 0.1861 0.7389 0.4167 1\n O O11 1 0.8139 0.2611 0.5833 1\n O O12 1 0.2400 0.9326 0.2301 1\n O O13 1 0.7600 0.0674 0.7699 1\n O O14 1 0.8876 0.9692 0.3961 1\n O O15 1 0.1124 0.0308 0.6039 1\n O O16 1 0.2704 0.6790 0.0171 1\n O O17 1 0.7296 0.3210 0.9829 1\n O O18 1 0.8227 0.7359 0.0770 1\n O O19 1 0.1773 0.2641 0.9230 1\n O O20 1 0.3901 0.4263 0.1742 1\n O O21 1 0.6099 0.5737 0.8258 1\n O O22 1 0.2487 0.3700 0.4073 1\n O O23 1 0.7513 0.6300 0.5927 1\n O O24 1 0.7302 0.3906 0.3452 1\n O O25 1 0.2698 0.6094 0.6548 1\n", "output": "data_image0\n_chemical_formula_structural Rb2In2Te6O16\n_chemical_formula_sum \"Rb2 In2 Te6 O16\"\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8391 0.1193 0.1669 1.0000\n Rb Rb2 1.0000 0.1609 0.8807 0.8331 1.0000\n In In1 1.0000 0.5000 0.5000 0.0000 1.0000\n In In2 1.0000 0.0000 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.2222 0.9921 0.4188 1.0000\n Te Te2 1.0000 0.7919 0.0398 0.5811 1.0000\n Te Te3 1.0000 0.0698 0.6772 0.1496 1.0000\n Te Te4 1.0000 0.9302 0.3228 0.8504 1.0000\n Te Te5 1.0000 0.5165 0.5260 0.3353 1.0000\n Te Te6 1.0000 0.4835 0.4740 0.6647 1.0000\n O O1 1.0000 0.1861 0.7389 0.4167 1.0000\n O O2 1.0000 0.8139 0.2611 0.5833 1.0000\n O O3 1.0000 0.2400 0.9326 0.2301 1.0000\n O O4 1.0000 0.7600 0.0674 0.7699 1.0000\n O O5 1.0000 0.8876 0.9692 0.3961 1.0000\n O O6 1.0000 0.1124 0.0308 0.6039 1.0000\n O O7 1.0000 0.2704 0.6790 0.0171 1.0000\n O O8 1.0000 0.7296 0.3210 0.9829 1.0000\n O O9 1.0000 0.8227 0.7359 0.0770 1.0000\n O O10 1.0000 0.1773 0.2641 0.9230 1.0000\n O O11 1.0000 0.3901 0.4263 0.1742 1.0000\n O O12 1.0000 0.6099 0.5737 0.8258 1.0000\n O O13 1.0000 0.2487 0.3700 0.4073 1.0000\n O O14 1.0000 0.7513 0.6300 0.5927 1.0000\n O O15 1.0000 0.7302 0.3906 0.3452 1.0000\n O O16 1.0000 0.2698 0.6094 0.6548 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9b8f9679-bc28-4166-9353-f87df0534d8a", "mp_id": "mp-1192588", "action_prompt": "Rotate all surrounding atoms within 2.6781 angstrom of the center atom at index 22 by 84.1494 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_PWO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PWO5\n_chemical_formula_sum 'P4 W4 O20'\n_cell_volume 415.1332\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.7500 0.9722 0.1558 1\n P P1 1 0.2500 0.0278 0.8442 1\n P P2 1 0.7500 0.5278 0.6558 1\n P P3 1 0.2500 0.4722 0.3442 1\n W W4 1 0.7500 0.3280 0.9383 1\n W W5 1 0.2500 0.6720 0.0617 1\n W W6 1 0.7500 0.1720 0.4383 1\n W W7 1 0.2500 0.8280 0.5617 1\n O O8 1 0.7500 0.3291 0.5886 1\n O O9 1 0.2500 0.6709 0.4114 1\n O O10 1 0.7500 0.1709 0.0886 1\n O O11 1 0.2500 0.8291 0.9114 1\n O O12 1 0.7500 0.0087 0.2877 1\n O O13 1 0.2500 0.9913 0.7123 1\n O O14 1 0.7500 0.4913 0.7877 1\n O O15 1 0.2500 0.5087 0.2123 1\n O O16 1 0.4828 0.3491 0.3735 1\n O O17 1 0.9828 0.6509 0.6265 1\n O O18 1 0.5172 0.6509 0.6265 1\n O O19 1 0.0172 0.3491 0.3735 1\n O O20 1 0.5172 0.8491 0.1265 1\n O O21 1 0.0172 0.1509 0.8735 1\n O O22 1 0.4828 0.1509 0.8735 1\n O O23 1 0.9828 0.8491 0.1265 1\n O O24 1 0.5000 0.0000 0.5000 1\n O O25 1 0.0000 0.0000 0.5000 1\n O O26 1 0.5000 0.5000 0.0000 1\n O O27 1 0.0000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural P4W4O20\n_chemical_formula_sum \"P4 W4 O20\"\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.7500 0.9722 0.1558 1.0000\n P P2 1.0000 0.3977 0.0278 0.9803 1.0000\n P P3 1.0000 0.7500 0.5278 0.6558 1.0000\n P P4 1.0000 0.2500 0.4722 0.3442 1.0000\n W W1 1.0000 0.6460 0.3280 0.7540 1.0000\n W W2 1.0000 0.2500 0.6720 0.0617 1.0000\n W W3 1.0000 0.7500 0.1720 0.4383 1.0000\n W W4 1.0000 0.2500 0.8280 0.5617 1.0000\n O O1 1.0000 0.7500 0.3291 0.5886 1.0000\n O O2 1.0000 0.2500 0.6709 0.4114 1.0000\n O O3 1.0000 0.7500 0.1709 0.0886 1.0000\n O O4 1.0000 0.5387 0.8291 0.9872 1.0000\n O O5 1.0000 0.7500 0.0087 0.2877 1.0000\n O O6 1.0000 0.1209 0.9913 0.9669 1.0000\n O O7 1.0000 0.7500 0.4913 0.7877 1.0000\n O O8 1.0000 0.2500 0.5087 0.2123 1.0000\n O O9 1.0000 0.4828 0.3491 0.3735 1.0000\n O O10 1.0000 0.9828 0.6509 0.6265 1.0000\n O O11 1.0000 0.5172 0.6509 0.6265 1.0000\n O O12 1.0000 0.0172 0.3491 0.3735 1.0000\n O O13 1.0000 0.5172 0.8491 0.1265 1.0000\n O O14 1.0000 0.4353 0.1509 0.0931 1.0000\n O O15 1.0000 0.4828 0.1509 0.8735 1.0000\n O O16 1.0000 0.9828 0.8491 0.1265 1.0000\n O O17 1.0000 0.5000 0.0000 0.5000 1.0000\n O O18 1.0000 0.0000 0.0000 0.5000 1.0000\n O O19 1.0000 0.5000 0.5000 0.0000 1.0000\n O O20 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c8d676f8-479c-489f-92a5-cca883c1241e", "mp_id": "mp-1192755", "action_prompt": "Rotate all surrounding atoms within 3.5086 angstrom of the center atom at index 20 by 251.1443 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd3GaFeSe7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3GaFeSe7\n_chemical_formula_sum 'Nd6 Ga2 Fe2 Se14'\n_cell_volume 607.3893\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.8211 0.1587 0.7822 1\n Nd Nd1 1 0.8193 0.2175 0.3737 1\n Nd Nd2 1 0.8212 0.6245 0.8442 1\n Nd Nd3 1 0.3211 0.8413 0.2178 1\n Nd Nd4 1 0.3193 0.7825 0.6263 1\n Nd Nd5 1 0.3212 0.3755 0.1558 1\n Ga Ga6 1 0.9003 0.6667 0.3338 1\n Ga Ga7 1 0.4003 0.3333 0.6662 1\n Fe Fe8 1 0.5092 0.9976 0.9952 1\n Fe Fe9 1 0.0092 0.0024 0.0048 1\n Se Se10 1 0.5496 0.4347 0.9141 1\n Se Se11 1 0.5491 0.0869 0.5209 1\n Se Se12 1 0.5499 0.4790 0.5658 1\n Se Se13 1 0.0496 0.5653 0.0859 1\n Se Se14 1 0.0491 0.9131 0.4791 1\n Se Se15 1 0.0499 0.5210 0.4342 1\n Se Se16 1 0.5309 0.6665 0.3337 1\n Se Se17 1 0.0309 0.3335 0.6663 1\n Se Se18 1 0.7433 0.8655 0.7642 1\n Se Se19 1 0.7444 0.2360 0.1011 1\n Se Se20 1 0.7426 0.8997 0.1351 1\n Se Se21 1 0.2433 0.1345 0.2358 1\n Se Se22 1 0.2444 0.7640 0.8989 1\n Se Se23 1 0.2426 0.1003 0.8649 1\n", "output": "data_image0\n_chemical_formula_structural Nd6Ga2Fe2Se14\n_chemical_formula_sum \"Nd6 Ga2 Fe2 Se14\"\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.8211 0.1587 0.7822 1.0000\n Nd Nd2 1.0000 0.9301 0.3237 0.3737 1.0000\n Nd Nd3 1.0000 0.6703 0.5051 0.8442 1.0000\n Nd Nd4 1.0000 0.0298 0.7237 0.2178 1.0000\n Nd Nd5 1.0000 0.3193 0.7825 0.6263 1.0000\n Nd Nd6 1.0000 0.3212 0.3755 0.1558 1.0000\n Ga Ga1 1.0000 0.9003 0.6667 0.3338 1.0000\n Ga Ga2 1.0000 0.4003 0.3333 0.6662 1.0000\n Fe Fe1 1.0000 0.3214 0.2999 0.9952 1.0000\n Fe Fe2 1.0000 0.2376 0.6689 0.0048 1.0000\n Se Se1 1.0000 0.5496 0.4347 0.9141 1.0000\n Se Se2 1.0000 0.5491 0.0869 0.5209 1.0000\n Se Se3 1.0000 0.5499 0.4790 0.5658 1.0000\n Se Se4 1.0000 0.0496 0.5653 0.0859 1.0000\n Se Se5 1.0000 0.0491 0.9131 0.4791 1.0000\n Se Se6 1.0000 0.0499 0.5210 0.4342 1.0000\n Se Se7 1.0000 0.5309 0.6665 0.3337 1.0000\n Se Se8 1.0000 0.0309 0.3335 0.6663 1.0000\n Se Se9 1.0000 0.7433 0.8655 0.7642 1.0000\n Se Se10 1.0000 0.7444 0.2360 0.1011 1.0000\n Se Se11 1.0000 0.7426 0.8997 0.1351 1.0000\n Se Se12 1.0000 0.2433 0.1345 0.2358 1.0000\n Se Se13 1.0000 0.2444 0.7640 0.8989 1.0000\n Se Se14 1.0000 0.2426 0.1003 0.8649 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cadc2e40-21b4-49d6-9088-45b8c2f9d697", "mp_id": "mp-1192984", "action_prompt": "Rotate all surrounding atoms within 3.7896 angstrom of the center atom at index 28 by 64.2791 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al5Re24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al5Re24\n_chemical_formula_sum 'Al5 Re24'\n_cell_volume 446.1719\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0000 0.0000 0.0000 1\n Al Al1 1 0.6410 0.0000 0.0000 1\n Al Al2 1 0.0000 0.6410 0.0000 1\n Al Al3 1 0.0000 0.0000 0.6410 1\n Al Al4 1 0.3590 0.3590 0.3590 1\n Re Re5 1 0.3985 0.6804 0.0000 1\n Re Re6 1 0.7182 0.3196 0.3196 1\n Re Re7 1 0.3985 0.0000 0.6804 1\n Re Re8 1 0.6804 0.3985 0.0000 1\n Re Re9 1 0.0000 0.3985 0.6804 1\n Re Re10 1 0.3196 0.7182 0.3196 1\n Re Re11 1 0.3196 0.3196 0.7182 1\n Re Re12 1 0.0000 0.6804 0.3985 1\n Re Re13 1 0.6804 0.0000 0.3985 1\n Re Re14 1 0.6015 0.6015 0.2818 1\n Re Re15 1 0.2818 0.6015 0.6015 1\n Re Re16 1 0.6015 0.2818 0.6015 1\n Re Re17 1 0.3749 0.1916 0.0000 1\n Re Re18 1 0.1833 0.8084 0.8084 1\n Re Re19 1 0.3749 0.0000 0.1916 1\n Re Re20 1 0.1916 0.3749 0.0000 1\n Re Re21 1 0.0000 0.3749 0.1916 1\n Re Re22 1 0.8084 0.1833 0.8084 1\n Re Re23 1 0.8084 0.8084 0.1833 1\n Re Re24 1 0.0000 0.1916 0.3749 1\n Re Re25 1 0.1916 0.0000 0.3749 1\n Re Re26 1 0.6251 0.6251 0.8167 1\n Re Re27 1 0.8167 0.6251 0.6251 1\n Re Re28 1 0.6251 0.8167 0.6251 1\n", "output": "data_image0\n_chemical_formula_structural Al5Re24\n_chemical_formula_sum \"Al5 Re24\"\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.1724 0.6877 0.8293 1.0000\n Al Al2 1.0000 0.8134 0.6877 0.8293 1.0000\n Al Al3 1.0000 0.0000 0.6410 0.0000 1.0000\n Al Al4 1.0000 0.7180 0.0209 0.7741 1.0000\n Al Al5 1.0000 0.3959 0.6568 0.1719 1.0000\n Re Re1 1.0000 0.3985 0.6804 0.0000 1.0000\n Re Re2 1.0000 0.7182 0.3196 0.3196 1.0000\n Re Re3 1.0000 0.0886 0.9799 0.7707 1.0000\n Re Re4 1.0000 0.6804 0.3985 0.0000 1.0000\n Re Re5 1.0000 0.0000 0.3985 0.6804 1.0000\n Re Re6 1.0000 0.5035 0.0404 0.5489 1.0000\n Re Re7 1.0000 0.3196 0.3196 0.7182 1.0000\n Re Re8 1.0000 0.0000 0.6804 0.3985 1.0000\n Re Re9 1.0000 0.5702 0.2731 0.7950 1.0000\n Re Re10 1.0000 0.7734 0.9684 0.4308 1.0000\n Re Re11 1.0000 0.2272 0.6359 0.4032 1.0000\n Re Re12 1.0000 0.6015 0.2818 0.6015 1.0000\n Re Re13 1.0000 0.3749 0.1916 0.0000 1.0000\n Re Re14 1.0000 0.1833 0.8084 0.8084 1.0000\n Re Re15 1.0000 0.3749 0.0000 0.1916 1.0000\n Re Re16 1.0000 0.1916 0.3749 0.0000 1.0000\n Re Re17 1.0000 0.0000 0.3749 0.1916 1.0000\n Re Re18 1.0000 0.4685 0.0217 0.9504 1.0000\n Re Re19 1.0000 0.8084 0.8084 0.1833 1.0000\n Re Re20 1.0000 0.0000 0.1916 0.3749 1.0000\n Re Re21 1.0000 0.1916 0.0000 0.3749 1.0000\n Re Re22 1.0000 0.4258 0.4346 0.4093 1.0000\n Re Re23 1.0000 0.7532 0.6339 0.4258 1.0000\n Re Re24 1.0000 0.6251 0.8167 0.6251 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "88886133-6d7e-493f-9e68-b53d2527845a", "mp_id": "mp-1193276", "action_prompt": "Rotate all surrounding atoms within 3.2884 angstrom of the center atom at index 24 by 62.2359 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiZn(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn(OF)6\n_chemical_formula_sum 'Ti2 Zn2 O12 F12'\n_cell_volume 403.6404\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.0000 0.5000 1\n Ti Ti1 1 0.5000 0.5000 0.0000 1\n Zn Zn2 1 0.0000 0.5000 0.5000 1\n Zn Zn3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.1760 0.5909 0.3202 1\n O O5 1 0.1760 0.0909 0.1798 1\n O O6 1 0.8240 0.4091 0.6798 1\n O O7 1 0.8240 0.9091 0.8202 1\n O O8 1 0.9133 0.7352 0.5388 1\n O O9 1 0.9133 0.2352 0.9612 1\n O O10 1 0.0867 0.2648 0.4612 1\n O O11 1 0.0867 0.7648 0.0388 1\n O O12 1 0.2595 0.5294 0.6407 1\n O O13 1 0.2595 0.0294 0.8593 1\n O O14 1 0.7405 0.4706 0.3593 1\n O O15 1 0.7405 0.9706 0.1407 1\n F F16 1 0.5503 0.7697 0.5501 1\n F F17 1 0.5503 0.2697 0.9499 1\n F F18 1 0.4497 0.2303 0.4499 1\n F F19 1 0.4497 0.7303 0.0501 1\n F F20 1 0.3244 0.8973 0.3366 1\n F F21 1 0.3244 0.3973 0.1634 1\n F F22 1 0.6756 0.1027 0.6634 1\n F F23 1 0.6756 0.6027 0.8366 1\n F F24 1 0.2316 0.9593 0.6171 1\n F F25 1 0.2316 0.4593 0.8829 1\n F F26 1 0.7684 0.0407 0.3829 1\n F F27 1 0.7684 0.5407 0.1171 1\n", "output": "data_image0\n_chemical_formula_structural Ti2Zn2O12F12\n_chemical_formula_sum \"Ti2 Zn2 O12 F12\"\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5044 0.8635 0.5000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.1760 0.5909 0.3202 1.0000\n O O2 1.0000 0.1760 0.0909 0.1798 1.0000\n O O3 1.0000 0.8240 0.4091 0.6798 1.0000\n O O4 1.0000 0.6651 0.3625 0.8202 1.0000\n O O5 1.0000 0.9215 0.3739 0.5388 1.0000\n O O6 1.0000 0.9133 0.2352 0.9612 1.0000\n O O7 1.0000 0.9379 0.6504 0.4612 1.0000\n O O8 1.0000 0.0867 0.7648 0.0388 1.0000\n O O9 1.0000 0.2595 0.5294 0.6407 1.0000\n O O10 1.0000 0.3181 0.7025 0.8593 1.0000\n O O11 1.0000 0.7405 0.4706 0.3593 1.0000\n O O12 1.0000 0.7405 0.9706 0.1407 1.0000\n F F1 1.0000 0.6517 0.1278 0.5501 1.0000\n F F2 1.0000 0.5503 0.2697 0.9499 1.0000\n F F3 1.0000 0.2078 0.8965 0.4499 1.0000\n F F4 1.0000 0.4497 0.7303 0.0501 1.0000\n F F5 1.0000 0.3616 0.0063 0.3366 1.0000\n F F6 1.0000 0.3244 0.3973 0.1634 1.0000\n F F7 1.0000 0.4978 0.0180 0.6634 1.0000\n F F8 1.0000 0.6756 0.6027 0.8366 1.0000\n F F9 1.0000 0.2316 0.9593 0.6171 1.0000\n F F10 1.0000 0.2316 0.4593 0.8829 1.0000\n F F11 1.0000 0.7684 0.0407 0.3829 1.0000\n F F12 1.0000 0.7684 0.5407 0.1171 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "033ceb85-51e6-4dc0-842f-427928a1dbd5", "mp_id": "mp-1193461", "action_prompt": "Rotate all surrounding atoms within 2.3566 angstrom of the center atom at index 6 by 173.6454 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CdC4S2(NO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdC4S2(NO)4\n_chemical_formula_sum 'Cd2 C8 S4 N8 O8'\n_cell_volume 638.4084\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.8831 0.5000 0.5000 1\n Cd Cd1 1 0.1169 0.0000 0.0000 1\n C C2 1 0.3479 0.3492 0.6408 1\n C C3 1 0.3479 0.6508 0.3592 1\n C C4 1 0.6521 0.8492 0.8592 1\n C C5 1 0.6521 0.1508 0.1408 1\n C C6 1 0.8884 0.8256 0.6298 1\n C C7 1 0.8884 0.1744 0.3702 1\n C C8 1 0.1116 0.3256 0.8702 1\n C C9 1 0.1116 0.6744 0.1298 1\n S S10 1 0.3944 0.3175 0.5498 1\n S S11 1 0.3944 0.6825 0.4502 1\n S S12 1 0.6056 0.8175 0.9502 1\n S S13 1 0.6056 0.1825 0.0498 1\n N N14 1 0.4093 0.4440 0.6950 1\n N N15 1 0.4093 0.5560 0.3050 1\n N N16 1 0.5907 0.9440 0.8050 1\n N N17 1 0.5907 0.0560 0.1950 1\n N N18 1 0.2119 0.2882 0.6993 1\n N N19 1 0.2119 0.7118 0.3007 1\n N N20 1 0.7881 0.7882 0.8007 1\n N N21 1 0.7881 0.2118 0.1993 1\n O O22 1 0.8182 0.7041 0.6059 1\n O O23 1 0.8182 0.2959 0.3941 1\n O O24 1 0.1818 0.2041 0.8941 1\n O O25 1 0.1818 0.7959 0.1059 1\n O O26 1 0.9572 0.9468 0.6518 1\n O O27 1 0.9572 0.0532 0.3482 1\n O O28 1 0.0428 0.4468 0.8482 1\n O O29 1 0.0428 0.5532 0.1518 1\n", "output": "data_image0\n_chemical_formula_structural Cd2C8S4N8O8\n_chemical_formula_sum \"Cd2 C8 S4 N8 O8\"\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.8831 0.5000 0.5000 1.0000\n Cd Cd2 1.0000 0.1169 0.0000 0.0000 1.0000\n C C1 1.0000 0.3479 0.3492 0.6408 1.0000\n C C2 1.0000 0.3479 0.6508 0.3592 1.0000\n C C3 1.0000 0.6521 0.8492 0.8592 1.0000\n C C4 1.0000 0.6521 0.1508 0.1408 1.0000\n C C5 1.0000 0.8884 0.8256 0.6298 1.0000\n C C6 1.0000 0.8884 0.1744 0.3702 1.0000\n C C7 1.0000 0.1116 0.3256 0.8702 1.0000\n C C8 1.0000 0.1116 0.6744 0.1298 1.0000\n S S1 1.0000 0.3944 0.3175 0.5498 1.0000\n S S2 1.0000 0.3944 0.6825 0.4502 1.0000\n S S3 1.0000 0.6056 0.8175 0.9502 1.0000\n S S4 1.0000 0.6056 0.1825 0.0498 1.0000\n N N1 1.0000 0.4093 0.4440 0.6950 1.0000\n N N2 1.0000 0.4093 0.5560 0.3050 1.0000\n N N3 1.0000 0.5907 0.9440 0.8050 1.0000\n N N4 1.0000 0.5907 0.0560 0.1950 1.0000\n N N5 1.0000 0.2119 0.2882 0.6993 1.0000\n N N6 1.0000 0.2119 0.7118 0.3007 1.0000\n N N7 1.0000 0.7881 0.7882 0.8007 1.0000\n N N8 1.0000 0.7881 0.2118 0.1993 1.0000\n O O1 1.0000 0.9284 0.9499 0.6059 1.0000\n O O2 1.0000 0.8182 0.2959 0.3941 1.0000\n O O3 1.0000 0.1818 0.2041 0.8941 1.0000\n O O4 1.0000 0.1818 0.7959 0.1059 1.0000\n O O5 1.0000 0.8498 0.7018 0.6518 1.0000\n O O6 1.0000 0.9572 0.0532 0.3482 1.0000\n O O7 1.0000 0.0428 0.4468 0.8482 1.0000\n O O8 1.0000 0.0428 0.5532 0.1518 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "44c1912b-9f4d-48c4-8e4e-8be2213a3851", "mp_id": "mp-1193658", "action_prompt": "Rotate all surrounding atoms within 3.8964 angstrom of the center atom at index 18 by 182.6480 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y3Te3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Te3N\n_chemical_formula_sum 'Y12 Te12 N4'\n_cell_volume 798.9635\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0239 0.6021 0.1377 1\n Y Y1 1 0.5239 0.3979 0.3623 1\n Y Y2 1 0.9761 0.3979 0.8623 1\n Y Y3 1 0.4761 0.6021 0.6377 1\n Y Y4 1 0.4122 0.8382 0.2054 1\n Y Y5 1 0.9122 0.1618 0.2946 1\n Y Y6 1 0.5878 0.1618 0.7946 1\n Y Y7 1 0.0878 0.8382 0.7054 1\n Y Y8 1 0.7093 0.7660 0.3473 1\n Y Y9 1 0.2093 0.2340 0.1527 1\n Y Y10 1 0.2907 0.2340 0.6527 1\n Y Y11 1 0.7907 0.7660 0.8473 1\n Te Te12 1 0.9790 0.7778 0.4126 1\n Te Te13 1 0.4790 0.2222 0.0874 1\n Te Te14 1 0.0210 0.2222 0.5874 1\n Te Te15 1 0.5210 0.7778 0.9126 1\n Te Te16 1 0.2666 0.5081 0.3117 1\n Te Te17 1 0.7666 0.4919 0.1883 1\n Te Te18 1 0.7334 0.4919 0.6883 1\n Te Te19 1 0.2334 0.5081 0.8117 1\n Te Te20 1 0.3064 0.9539 0.4819 1\n Te Te21 1 0.8064 0.0461 0.0181 1\n Te Te22 1 0.6936 0.0461 0.5181 1\n Te Te23 1 0.1936 0.9539 0.9819 1\n N N24 1 0.5348 0.6731 0.3769 1\n N N25 1 0.0348 0.3269 0.1231 1\n N N26 1 0.4652 0.3269 0.6231 1\n N N27 1 0.9652 0.6731 0.8769 1\n", "output": "data_image0\n_chemical_formula_structural Y12Te12N4\n_chemical_formula_sum \"Y12 Te12 N4\"\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0239 0.6021 0.1377 1.0000\n Y Y2 1.0000 0.5239 0.3979 0.3623 1.0000\n Y Y3 1.0000 0.9761 0.5934 0.5161 1.0000\n Y Y4 1.0000 0.4761 0.3809 0.7347 1.0000\n Y Y5 1.0000 0.4122 0.8382 0.2054 1.0000\n Y Y6 1.0000 0.9122 0.1618 0.2946 1.0000\n Y Y7 1.0000 0.5878 0.8220 0.5957 1.0000\n Y Y8 1.0000 0.0878 0.8382 0.7054 1.0000\n Y Y9 1.0000 0.7093 0.2046 0.0218 1.0000\n Y Y10 1.0000 0.2093 0.2340 0.1527 1.0000\n Y Y11 1.0000 0.2907 0.2340 0.6527 1.0000\n Y Y12 1.0000 0.7907 0.2306 0.5145 1.0000\n Te Te1 1.0000 0.9790 0.7778 0.4126 1.0000\n Te Te2 1.0000 0.4790 0.2222 0.0874 1.0000\n Te Te3 1.0000 0.0210 0.2222 0.5874 1.0000\n Te Te4 1.0000 0.5210 0.7778 0.9126 1.0000\n Te Te5 1.0000 0.2666 0.5081 0.3117 1.0000\n Te Te6 1.0000 0.7666 0.4919 0.1883 1.0000\n Te Te7 1.0000 0.7334 0.4919 0.6883 1.0000\n Te Te8 1.0000 0.2334 0.5081 0.8117 1.0000\n Te Te9 1.0000 0.3064 0.9539 0.4819 1.0000\n Te Te10 1.0000 0.8064 0.0461 0.0181 1.0000\n Te Te11 1.0000 0.6936 0.0461 0.5181 1.0000\n Te Te12 1.0000 0.1936 0.9539 0.9819 1.0000\n N N1 1.0000 0.5348 0.2976 0.9960 1.0000\n N N2 1.0000 0.0348 0.3269 0.1231 1.0000\n N N3 1.0000 0.4652 0.6507 0.7621 1.0000\n N N4 1.0000 0.9652 0.3235 0.4888 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "01d09225-6543-4dab-88f7-ba2ddc4e2629", "mp_id": "mp-1193669", "action_prompt": "Rotate all surrounding atoms within 3.1816 angstrom of the center atom at index 17 by 189.3285 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hf9Re4As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf9Re4As\n_chemical_formula_sum 'Hf18 Re8 As2'\n_cell_volume 550.3842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.8085 0.6170 0.5498 1\n Hf Hf1 1 0.8085 0.1915 0.5498 1\n Hf Hf2 1 0.3830 0.1915 0.5498 1\n Hf Hf3 1 0.1915 0.3830 0.4502 1\n Hf Hf4 1 0.1915 0.8085 0.4502 1\n Hf Hf5 1 0.6170 0.8085 0.4502 1\n Hf Hf6 1 0.1915 0.3830 0.0498 1\n Hf Hf7 1 0.1915 0.8085 0.0498 1\n Hf Hf8 1 0.6170 0.8085 0.0498 1\n Hf Hf9 1 0.8085 0.6170 0.9502 1\n Hf Hf10 1 0.8085 0.1915 0.9502 1\n Hf Hf11 1 0.3830 0.1915 0.9502 1\n Hf Hf12 1 0.4557 0.9115 0.7500 1\n Hf Hf13 1 0.4557 0.5443 0.7500 1\n Hf Hf14 1 0.0885 0.5443 0.7500 1\n Hf Hf15 1 0.5443 0.0885 0.2500 1\n Hf Hf16 1 0.5443 0.4557 0.2500 1\n Hf Hf17 1 0.9115 0.4557 0.2500 1\n Re Re18 1 0.1102 0.2206 0.7500 1\n Re Re19 1 0.1102 0.8898 0.7500 1\n Re Re20 1 0.7794 0.8898 0.7500 1\n Re Re21 1 0.8898 0.7794 0.2500 1\n Re Re22 1 0.8898 0.1102 0.2500 1\n Re Re23 1 0.2206 0.1102 0.2500 1\n Re Re24 1 -0.0000 -0.0000 0.5000 1\n Re Re25 1 -0.0000 -0.0000 0.0000 1\n As As26 1 0.6667 0.3333 0.7500 1\n As As27 1 0.3333 0.6667 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Hf18Re8As2\n_chemical_formula_sum \"Hf18 Re8 As2\"\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.8085 0.6170 0.5498 1.0000\n Hf Hf2 1.0000 0.8085 0.1915 0.5498 1.0000\n Hf Hf3 1.0000 0.3830 0.1915 0.5498 1.0000\n Hf Hf4 1.0000 0.1915 0.3830 0.4502 1.0000\n Hf Hf5 1.0000 0.1915 0.8085 0.4502 1.0000\n Hf Hf6 1.0000 0.6170 0.8085 0.4502 1.0000\n Hf Hf7 1.0000 0.1915 0.3830 0.0498 1.0000\n Hf Hf8 1.0000 0.1915 0.8085 0.0498 1.0000\n Hf Hf9 1.0000 0.6170 0.8085 0.0498 1.0000\n Hf Hf10 1.0000 0.8085 0.6170 0.9502 1.0000\n Hf Hf11 1.0000 0.8085 0.1915 0.9502 1.0000\n Hf Hf12 1.0000 0.3830 0.1915 0.9502 1.0000\n Hf Hf13 1.0000 0.4557 0.9115 0.7500 1.0000\n Hf Hf14 1.0000 0.4557 0.5443 0.7500 1.0000\n Hf Hf15 1.0000 0.0885 0.5443 0.7500 1.0000\n Hf Hf16 1.0000 0.9089 0.0885 0.2202 1.0000\n Hf Hf17 1.0000 0.2737 0.4557 0.1903 1.0000\n Hf Hf18 1.0000 0.9115 0.4557 0.2500 1.0000\n Re Re1 1.0000 0.1102 0.2206 0.7500 1.0000\n Re Re2 1.0000 0.1102 0.8898 0.7500 1.0000\n Re Re3 1.0000 0.7794 0.8898 0.7500 1.0000\n Re Re4 1.0000 0.2545 0.7794 0.2202 1.0000\n Re Re5 1.0000 0.5896 0.1102 0.2746 1.0000\n Re Re6 1.0000 0.2206 0.1102 0.2500 1.0000\n Re Re7 1.0000 0.0000 0.0000 0.5000 1.0000\n Re Re8 1.0000 0.0000 0.0000 0.0000 1.0000\n As As1 1.0000 0.6667 0.3333 0.7500 1.0000\n As As2 1.0000 0.6916 0.6667 0.1389 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3457e3d1-9a3e-4267-b15a-3a4e4173dd5e", "mp_id": "mp-1193753", "action_prompt": "Rotate all surrounding atoms within 3.1295 angstrom of the center atom at index 24 by 66.5001 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HfNF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNF5\n_chemical_formula_sum 'Hf4 N4 F20'\n_cell_volume 514.2567\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.7556 0.7556 0.2468 1\n Hf Hf1 1 0.7444 0.7444 0.7468 1\n Hf Hf2 1 0.2444 0.2444 0.7532 1\n Hf Hf3 1 0.2556 0.2556 0.2532 1\n N N4 1 0.2725 0.7275 0.5000 1\n N N5 1 0.2275 0.7725 0.0000 1\n N N6 1 0.7275 0.2725 0.5000 1\n N N7 1 0.7725 0.2275 0.0000 1\n F F8 1 0.5030 0.5030 0.2457 1\n F F9 1 0.9970 0.9970 0.7457 1\n F F10 1 0.4970 0.4970 0.7543 1\n F F11 1 0.0030 0.0030 0.2543 1\n F F12 1 0.7461 0.7461 0.0024 1\n F F13 1 0.7539 0.7539 0.5024 1\n F F14 1 0.2539 0.2539 0.9976 1\n F F15 1 0.2461 0.2461 0.4976 1\n F F16 1 0.8766 0.6191 0.2713 1\n F F17 1 0.6234 0.8809 0.7713 1\n F F18 1 0.1234 0.3809 0.7287 1\n F F19 1 0.3766 0.1191 0.2287 1\n F F20 1 0.6191 0.8766 0.2713 1\n F F21 1 0.8809 0.6234 0.7713 1\n F F22 1 0.3809 0.1234 0.7287 1\n F F23 1 0.1191 0.3766 0.2287 1\n F F24 1 0.3634 0.6366 0.5000 1\n F F25 1 0.1366 0.8634 0.0000 1\n F F26 1 0.6366 0.3634 0.5000 1\n F F27 1 0.8634 0.1366 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Hf4N4F20\n_chemical_formula_sum \"Hf4 N4 F20\"\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.7556 0.7556 0.2468 1.0000\n Hf Hf2 1.0000 0.7444 0.7444 0.7468 1.0000\n Hf Hf3 1.0000 0.2444 0.2444 0.7532 1.0000\n Hf Hf4 1.0000 0.2556 0.2556 0.2532 1.0000\n N N1 1.0000 0.4755 0.8212 0.5000 1.0000\n N N2 1.0000 0.2275 0.7725 0.0000 1.0000\n N N3 1.0000 0.7275 0.2725 0.5000 1.0000\n N N4 1.0000 0.7725 0.2275 0.0000 1.0000\n F F1 1.0000 0.1980 0.3590 0.2457 1.0000\n F F2 1.0000 0.9970 0.9970 0.7457 1.0000\n F F3 1.0000 0.1924 0.3598 0.7543 1.0000\n F F4 1.0000 0.0030 0.0030 0.2543 1.0000\n F F5 1.0000 0.7461 0.7461 0.0024 1.0000\n F F6 1.0000 0.4274 0.3297 0.5024 1.0000\n F F7 1.0000 0.2539 0.2539 0.9976 1.0000\n F F8 1.0000 0.9630 0.3891 0.4976 1.0000\n F F9 1.0000 0.8766 0.6191 0.2713 1.0000\n F F10 1.0000 0.5844 0.5912 0.7713 1.0000\n F F11 1.0000 0.1271 0.6496 0.7287 1.0000\n F F12 1.0000 0.3766 0.1191 0.2287 1.0000\n F F13 1.0000 0.5805 0.5917 0.2713 1.0000\n F F14 1.0000 0.8809 0.6234 0.7713 1.0000\n F F15 1.0000 0.3809 0.1234 0.7287 1.0000\n F F16 1.0000 0.1232 0.6501 0.2287 1.0000\n F F17 1.0000 0.3634 0.6366 0.5000 1.0000\n F F18 1.0000 0.1366 0.8634 0.0000 1.0000\n F F19 1.0000 0.6366 0.3634 0.5000 1.0000\n F F20 1.0000 0.8634 0.1366 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "62470940-e9e5-4446-948f-30601f7bcb7b", "mp_id": "mp-1194315", "action_prompt": "Rotate all surrounding atoms within 3.5287 angstrom of the center atom at index 8 by 192.2809 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiP\n_chemical_formula_sum 'Ni14 P14'\n_cell_volume 346.2825\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5088 0.3843 0.4253 1\n Ni Ni1 1 0.3843 0.5088 0.4253 1\n Ni Ni2 1 0.4912 0.6157 0.9253 1\n Ni Ni3 1 0.6157 0.4912 0.9253 1\n Ni Ni4 1 0.7954 0.0923 0.4115 1\n Ni Ni5 1 0.0923 0.7954 0.4115 1\n Ni Ni6 1 0.2046 0.9077 0.9115 1\n Ni Ni7 1 0.9077 0.2046 0.9115 1\n Ni Ni8 1 0.3518 0.7646 0.3792 1\n Ni Ni9 1 0.7646 0.3518 0.3792 1\n Ni Ni10 1 0.6482 0.2354 0.8792 1\n Ni Ni11 1 0.2354 0.6482 0.8792 1\n Ni Ni12 1 0.9505 0.9505 0.8975 1\n Ni Ni13 1 0.0495 0.0495 0.3975 1\n P P14 1 0.2539 0.1171 0.0959 1\n P P15 1 0.1171 0.2539 0.0959 1\n P P16 1 0.7461 0.8829 0.5959 1\n P P17 1 0.8829 0.7461 0.5959 1\n P P18 1 0.5474 0.8386 0.0679 1\n P P19 1 0.8386 0.5474 0.0679 1\n P P20 1 0.4526 0.1614 0.5679 1\n P P21 1 0.1614 0.4526 0.5679 1\n P P22 1 0.4037 0.9825 0.2223 1\n P P23 1 0.9825 0.4037 0.2223 1\n P P24 1 0.5963 0.0175 0.7223 1\n P P25 1 0.0175 0.5963 0.7223 1\n P P26 1 0.6874 0.6874 0.2345 1\n P P27 1 0.3126 0.3126 0.7345 1\n", "output": "data_image0\n_chemical_formula_structural Ni14P14\n_chemical_formula_sum \"Ni14 P14\"\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5088 0.3843 0.4253 1.0000\n Ni Ni2 1.0000 0.8238 0.0062 0.2700 1.0000\n Ni Ni3 1.0000 0.4912 0.6157 0.9253 1.0000\n Ni Ni4 1.0000 0.6157 0.4912 0.9253 1.0000\n Ni Ni5 1.0000 0.9649 0.4157 0.1789 1.0000\n Ni Ni6 1.0000 0.0923 0.7954 0.4115 1.0000\n Ni Ni7 1.0000 0.2046 0.9077 0.9115 1.0000\n Ni Ni8 1.0000 0.9077 0.2046 0.9115 1.0000\n Ni Ni9 1.0000 0.3518 0.7646 0.3792 1.0000\n Ni Ni10 1.0000 0.7646 0.3518 0.3792 1.0000\n Ni Ni11 1.0000 0.6482 0.2354 0.8792 1.0000\n Ni Ni12 1.0000 0.3591 0.7882 0.8615 1.0000\n Ni Ni13 1.0000 0.9505 0.9505 0.8975 1.0000\n Ni Ni14 1.0000 0.0495 0.0495 0.3975 1.0000\n P P1 1.0000 0.2539 0.1171 0.0959 1.0000\n P P2 1.0000 0.1171 0.2539 0.0959 1.0000\n P P3 1.0000 0.7461 0.8829 0.5959 1.0000\n P P4 1.0000 0.8829 0.7461 0.5959 1.0000\n P P5 1.0000 0.4677 0.7484 0.7020 1.0000\n P P6 1.0000 0.8386 0.5474 0.0679 1.0000\n P P7 1.0000 0.4526 0.1614 0.5679 1.0000\n P P8 1.0000 0.6764 0.0354 0.1165 1.0000\n P P9 1.0000 0.0479 0.5799 0.5873 1.0000\n P P10 1.0000 0.6380 0.1455 0.4420 1.0000\n P P11 1.0000 0.8469 0.4328 0.8565 1.0000\n P P12 1.0000 0.2568 0.8672 0.0018 1.0000\n P P13 1.0000 0.6874 0.6874 0.2345 1.0000\n P P14 1.0000 0.3126 0.3126 0.7345 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d9058f48-dad1-438a-853a-977bfa8ab4f5", "mp_id": "mp-1194467", "action_prompt": "Rotate all surrounding atoms within 3.1924 angstrom of the center atom at index 9 by 298.5353 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hf10SiMo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf10SiMo3\n_chemical_formula_sum 'Hf20 Si2 Mo6'\n_cell_volume 573.1397\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2002 0.7998 0.4553 1\n Hf Hf1 1 0.2002 0.4003 0.4553 1\n Hf Hf2 1 0.5997 0.7998 0.4553 1\n Hf Hf3 1 0.7998 0.2002 0.5447 1\n Hf Hf4 1 0.7998 0.5997 0.5447 1\n Hf Hf5 1 0.4003 0.2002 0.5447 1\n Hf Hf6 1 0.7998 0.2002 0.9553 1\n Hf Hf7 1 0.7998 0.5997 0.9553 1\n Hf Hf8 1 0.4003 0.2002 0.9553 1\n Hf Hf9 1 0.2002 0.7998 0.0447 1\n Hf Hf10 1 0.2002 0.4003 0.0447 1\n Hf Hf11 1 0.5997 0.7998 0.0447 1\n Hf Hf12 1 0.5381 0.4619 0.2500 1\n Hf Hf13 1 0.5381 0.0762 0.2500 1\n Hf Hf14 1 0.9238 0.4619 0.2500 1\n Hf Hf15 1 0.4619 0.5381 0.7500 1\n Hf Hf16 1 0.4619 0.9238 0.7500 1\n Hf Hf17 1 0.0762 0.5381 0.7500 1\n Hf Hf18 1 0.0000 0.0000 0.5000 1\n Hf Hf19 1 0.0000 0.0000 0.0000 1\n Si Si20 1 0.3333 0.6667 0.2500 1\n Si Si21 1 0.6667 0.3333 0.7500 1\n Mo Mo22 1 0.8843 0.1157 0.2500 1\n Mo Mo23 1 0.8843 0.7687 0.2500 1\n Mo Mo24 1 0.2313 0.1157 0.2500 1\n Mo Mo25 1 0.1157 0.8843 0.7500 1\n Mo Mo26 1 0.1157 0.2313 0.7500 1\n Mo Mo27 1 0.7687 0.8843 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Hf20Si2Mo6\n_chemical_formula_sum \"Hf20 Si2 Mo6\"\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.2002 0.7998 0.4553 1.0000\n Hf Hf2 1.0000 0.2002 0.4003 0.4553 1.0000\n Hf Hf3 1.0000 0.5997 0.7998 0.4553 1.0000\n Hf Hf4 1.0000 0.7998 0.2002 0.5447 1.0000\n Hf Hf5 1.0000 0.7998 0.5997 0.5447 1.0000\n Hf Hf6 1.0000 0.4003 0.2002 0.5447 1.0000\n Hf Hf7 1.0000 0.7998 0.2002 0.9553 1.0000\n Hf Hf8 1.0000 0.9938 0.4141 0.9553 1.0000\n Hf Hf9 1.0000 0.0056 0.0206 0.9553 1.0000\n Hf Hf10 1.0000 0.2002 0.7998 0.0447 1.0000\n Hf Hf11 1.0000 0.2002 0.4003 0.0447 1.0000\n Hf Hf12 1.0000 0.5997 0.7998 0.0447 1.0000\n Hf Hf13 1.0000 0.5381 0.4619 0.2500 1.0000\n Hf Hf14 1.0000 0.5381 0.0762 0.2500 1.0000\n Hf Hf15 1.0000 0.9238 0.4619 0.2500 1.0000\n Hf Hf16 1.0000 0.4619 0.5381 0.7500 1.0000\n Hf Hf17 1.0000 0.4619 0.9238 0.7500 1.0000\n Hf Hf18 1.0000 0.0762 0.5381 0.7500 1.0000\n Hf Hf19 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf20 1.0000 0.8144 0.6204 0.0000 1.0000\n Si Si1 1.0000 0.4664 0.9389 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.8843 0.1157 0.2500 1.0000\n Mo Mo2 1.0000 0.9056 0.4948 0.2500 1.0000\n Mo Mo3 1.0000 0.9249 0.8516 0.2500 1.0000\n Mo Mo4 1.0000 0.0312 0.7116 0.7500 1.0000\n Mo Mo5 1.0000 0.1157 0.2313 0.7500 1.0000\n Mo Mo6 1.0000 0.7687 0.8843 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9581c447-fd02-4ca0-9384-fd5fe16cfc86", "mp_id": "mp-1194648", "action_prompt": "Rotate all surrounding atoms within 1.6043 angstrom of the center atom at index 28 by 60.7771 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SiH12C6(NO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH12C6(NO2)4\n_chemical_formula_sum 'Si2 H24 C12 N8 O16'\n_cell_volume 779.8754\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2168 0.7571 0.8321 1\n Si Si1 1 0.7832 0.2429 0.1679 1\n H H2 1 0.9602 0.8057 0.9603 1\n H H3 1 0.0398 0.1943 0.0397 1\n H H4 1 0.8912 0.7444 0.8423 1\n H H5 1 0.1088 0.2556 0.1577 1\n H H6 1 0.1868 0.6543 0.6580 1\n H H7 1 0.8132 0.3457 0.3420 1\n H H8 1 0.1438 0.8815 0.6464 1\n H H9 1 0.8562 0.1185 0.3536 1\n H H10 1 0.4842 0.8782 0.8491 1\n H H11 1 0.5158 0.1218 0.1509 1\n H H12 1 0.2977 0.0433 0.8439 1\n H H13 1 0.7023 0.9567 0.1561 1\n H H14 1 0.3366 0.9029 0.9612 1\n H H15 1 0.6634 0.0971 0.0388 1\n H H16 1 0.2182 0.4430 0.8628 1\n H H17 1 0.7818 0.5570 0.1372 1\n H H18 1 0.2838 0.5226 0.9749 1\n H H19 1 0.7162 0.4774 0.0251 1\n H H20 1 0.4323 0.4938 0.8637 1\n H H21 1 0.5677 0.5062 0.1363 1\n H H22 1 0.7070 0.2549 0.6637 1\n H H23 1 0.2930 0.7451 0.3363 1\n H H24 1 0.6904 0.8105 0.5825 1\n H H25 1 0.3096 0.1895 0.4175 1\n C C26 1 0.4502 0.7456 0.5458 1\n C C27 1 0.5498 0.2544 0.4542 1\n C C28 1 0.8217 0.0429 0.7593 1\n C C29 1 0.1783 0.9571 0.2407 1\n C C30 1 0.2273 0.7678 0.6834 1\n C C31 1 0.7726 0.2322 0.3166 1\n C C32 1 0.9759 0.8205 0.8744 1\n C C33 1 0.0241 0.1795 0.1256 1\n C C34 1 0.2945 0.5325 0.8890 1\n C C35 1 0.7055 0.4675 0.1110 1\n C C36 1 0.3461 0.9109 0.8753 1\n C C37 1 0.6539 0.0891 0.1247 1\n N N38 1 0.7656 0.2187 0.7342 1\n N N39 1 0.2344 0.7813 0.2658 1\n N N40 1 0.6218 0.7773 0.5248 1\n N N41 1 0.3782 0.2227 0.4752 1\n N N42 1 0.7230 0.7461 0.4335 1\n N N43 1 0.2770 0.2539 0.5665 1\n N N44 1 0.8158 0.3566 0.7751 1\n N N45 1 0.1842 0.6434 0.2249 1\n O O46 1 0.9132 0.0036 0.8450 1\n O O47 1 0.0868 0.9964 0.1550 1\n O O48 1 0.4090 0.7743 0.6462 1\n O O49 1 0.5910 0.2257 0.3538 1\n O O50 1 0.7810 0.9427 0.7036 1\n O O51 1 0.2190 0.0573 0.2964 1\n O O52 1 0.3554 0.7037 0.4852 1\n O O53 1 0.6446 0.2963 0.5148 1\n O O54 1 0.6552 0.7012 0.3600 1\n O O55 1 0.3448 0.2988 0.6400 1\n O O56 1 0.8759 0.7706 0.4356 1\n O O57 1 0.1241 0.2294 0.5644 1\n O O58 1 0.8919 0.3326 0.8577 1\n O O59 1 0.1081 0.6674 0.1423 1\n O O60 1 0.7731 0.4963 0.7226 1\n O O61 1 0.2269 0.5037 0.2774 1\n", "output": "data_image0\n_chemical_formula_structural Si2H24C12N8O16\n_chemical_formula_sum \"Si2 H24 C12 N8 O16\"\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2168 0.7571 0.8321 1.0000\n Si Si2 1.0000 0.7832 0.2429 0.1679 1.0000\n H H1 1.0000 0.9602 0.8057 0.9603 1.0000\n H H2 1.0000 0.0398 0.1943 0.0397 1.0000\n H H3 1.0000 0.8912 0.7444 0.8423 1.0000\n H H4 1.0000 0.1088 0.2556 0.1577 1.0000\n H H5 1.0000 0.1868 0.6543 0.6580 1.0000\n H H6 1.0000 0.8131 0.3457 0.3420 1.0000\n H H7 1.0000 0.1438 0.8815 0.6464 1.0000\n H H8 1.0000 0.8562 0.1185 0.3536 1.0000\n H H9 1.0000 0.4842 0.8782 0.8491 1.0000\n H H10 1.0000 0.5158 0.1218 0.1509 1.0000\n H H11 1.0000 0.2977 0.0433 0.8439 1.0000\n H H12 1.0000 0.7023 0.9567 0.1561 1.0000\n H H13 1.0000 0.3366 0.9029 0.9612 1.0000\n H H14 1.0000 0.6634 0.0971 0.0388 1.0000\n H H15 1.0000 0.2182 0.4430 0.8628 1.0000\n H H16 1.0000 0.7818 0.5570 0.1372 1.0000\n H H17 1.0000 0.2838 0.5226 0.9749 1.0000\n H H18 1.0000 0.7162 0.4774 0.0251 1.0000\n H H19 1.0000 0.4323 0.4938 0.8637 1.0000\n H H20 1.0000 0.5677 0.5062 0.1363 1.0000\n H H21 1.0000 0.7070 0.2549 0.6637 1.0000\n H H22 1.0000 0.2930 0.7451 0.3363 1.0000\n H H23 1.0000 0.6904 0.8105 0.5825 1.0000\n H H24 1.0000 0.3096 0.1895 0.4175 1.0000\n C C1 1.0000 0.4502 0.7456 0.5458 1.0000\n C C2 1.0000 0.5498 0.2544 0.4542 1.0000\n C C3 1.0000 0.8217 0.0429 0.7593 1.0000\n C C4 1.0000 0.1783 0.9571 0.2407 1.0000\n C C5 1.0000 0.2274 0.7678 0.6834 1.0000\n C C6 1.0000 0.7726 0.2322 0.3166 1.0000\n C C7 1.0000 0.9759 0.8205 0.8744 1.0000\n C C8 1.0000 0.0241 0.1795 0.1256 1.0000\n C C9 1.0000 0.2945 0.5325 0.8890 1.0000\n C C10 1.0000 0.7055 0.4675 0.1110 1.0000\n C C11 1.0000 0.3461 0.9109 0.8753 1.0000\n C C12 1.0000 0.6539 0.0891 0.1247 1.0000\n N N1 1.0000 0.6481 0.1071 0.7342 1.0000\n N N2 1.0000 0.2344 0.7813 0.2658 1.0000\n N N3 1.0000 0.6218 0.7773 0.5248 1.0000\n N N4 1.0000 0.3782 0.2227 0.4752 1.0000\n N N5 1.0000 0.7230 0.7461 0.4335 1.0000\n N N6 1.0000 0.2770 0.2539 0.5665 1.0000\n N N7 1.0000 0.8158 0.3566 0.7751 1.0000\n N N8 1.0000 0.1842 0.6434 0.2249 1.0000\n O O1 1.0000 0.8699 0.0975 0.8450 1.0000\n O O2 1.0000 0.0868 0.9964 0.1550 1.0000\n O O3 1.0000 0.4090 0.7743 0.6462 1.0000\n O O4 1.0000 0.5910 0.2257 0.3538 1.0000\n O O5 1.0000 0.0005 0.5846 0.7036 1.0000\n O O6 1.0000 0.2190 0.0573 0.2964 1.0000\n O O7 1.0000 0.3554 0.7037 0.4852 1.0000\n O O8 1.0000 0.6446 0.2963 0.5148 1.0000\n O O9 1.0000 0.6552 0.7012 0.3600 1.0000\n O O10 1.0000 0.3448 0.2988 0.6400 1.0000\n O O11 1.0000 0.8759 0.7706 0.4356 1.0000\n O O12 1.0000 0.1241 0.2294 0.5644 1.0000\n O O13 1.0000 0.8919 0.3326 0.8577 1.0000\n O O14 1.0000 0.1081 0.6674 0.1423 1.0000\n O O15 1.0000 0.7731 0.4963 0.7226 1.0000\n O O16 1.0000 0.2269 0.5037 0.2774 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "af9d79fa-4bb7-45c1-90dc-d6a7f10a8aee", "mp_id": "mp-1194808", "action_prompt": "Rotate all surrounding atoms within 3.9613 angstrom of the center atom at index 30 by 190.2975 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KGd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(BH4)4\n_chemical_formula_sum 'K2 Gd2 B8 H32'\n_cell_volume 487.0453\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5000 0.5000 0.0000 1\n K K1 1 0.5000 0.0000 0.5000 1\n Gd Gd2 1 0.0000 0.0000 0.0000 1\n Gd Gd3 1 0.0000 0.5000 0.5000 1\n B B4 1 0.8862 0.7272 0.8110 1\n B B5 1 0.1138 0.2272 0.6890 1\n B B6 1 0.1138 0.2728 0.1890 1\n B B7 1 0.8862 0.7728 0.3110 1\n B B8 1 0.6722 0.3793 0.4016 1\n B B9 1 0.3278 0.8793 0.0984 1\n B B10 1 0.3278 0.6207 0.5984 1\n B B11 1 0.6722 0.1207 0.9016 1\n H H12 1 0.8926 0.7340 0.9723 1\n H H13 1 0.1074 0.2340 0.5277 1\n H H14 1 0.1074 0.2660 0.0277 1\n H H15 1 0.8926 0.7660 0.4723 1\n H H16 1 0.9933 0.8249 0.7721 1\n H H17 1 0.0067 0.3249 0.7279 1\n H H18 1 0.0067 0.1751 0.2279 1\n H H19 1 0.9933 0.6751 0.2721 1\n H H20 1 0.9365 0.5887 0.7842 1\n H H21 1 0.0635 0.0887 0.7158 1\n H H22 1 0.0635 0.4113 0.2158 1\n H H23 1 0.9365 0.9113 0.2842 1\n H H24 1 0.7390 0.7561 0.7323 1\n H H25 1 0.2610 0.2561 0.7677 1\n H H26 1 0.2610 0.2439 0.2677 1\n H H27 1 0.7390 0.7439 0.2323 1\n H H28 1 0.5843 0.2571 0.3875 1\n H H29 1 0.4157 0.7571 0.1125 1\n H H30 1 0.4157 0.7429 0.6125 1\n H H31 1 0.5843 0.2429 0.8875 1\n H H32 1 0.5825 0.4969 0.3505 1\n H H33 1 0.4175 0.9969 0.1495 1\n H H34 1 0.4175 0.5031 0.6495 1\n H H35 1 0.5825 0.0031 0.8505 1\n H H36 1 0.7426 0.4001 0.5583 1\n H H37 1 0.2574 0.9001 0.9417 1\n H H38 1 0.2574 0.5999 0.4417 1\n H H39 1 0.7426 0.0999 0.0583 1\n H H40 1 0.7871 0.3586 0.3132 1\n H H41 1 0.2129 0.8586 0.1868 1\n H H42 1 0.2129 0.6414 0.6868 1\n H H43 1 0.7871 0.1414 0.8132 1\n", "output": "data_image0\n_chemical_formula_structural K2Gd2B8H32\n_chemical_formula_sum \"K2 Gd2 B8 H32\"\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7357 0.0826 0.1681 1.0000\n K K2 1.0000 0.5159 0.4923 0.5790 1.0000\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.0355 0.0004 0.6761 1.0000\n B B1 1.0000 0.8061 0.7257 0.4142 1.0000\n B B2 1.0000 0.1138 0.2272 0.6890 1.0000\n B B3 1.0000 0.1138 0.2728 0.1890 1.0000\n B B4 1.0000 0.8862 0.7728 0.3110 1.0000\n B B5 1.0000 0.6722 0.3793 0.4016 1.0000\n B B6 1.0000 0.3278 0.8793 0.0984 1.0000\n B B7 1.0000 0.3287 0.8655 0.6027 1.0000\n B B8 1.0000 0.6722 0.1207 0.9016 1.0000\n H H1 1.0000 0.8926 0.7340 0.9723 1.0000\n H H2 1.0000 0.1074 0.2340 0.5277 1.0000\n H H3 1.0000 0.1074 0.2660 0.0277 1.0000\n H H4 1.0000 0.8926 0.7660 0.4723 1.0000\n H H5 1.0000 0.9327 0.6359 0.4715 1.0000\n H H6 1.0000 0.0067 0.3249 0.7279 1.0000\n H H7 1.0000 0.0067 0.1751 0.2279 1.0000\n H H8 1.0000 0.1270 0.8656 0.9344 1.0000\n H H9 1.0000 0.9365 0.5887 0.7842 1.0000\n H H10 1.0000 0.0635 0.0887 0.7158 1.0000\n H H11 1.0000 0.0635 0.4113 0.2158 1.0000\n H H12 1.0000 0.9365 0.9113 0.2842 1.0000\n H H13 1.0000 0.6916 0.7102 0.4973 1.0000\n H H14 1.0000 0.2610 0.2561 0.7677 1.0000\n H H15 1.0000 0.2610 0.2439 0.2677 1.0000\n H H16 1.0000 0.7390 0.7439 0.2323 1.0000\n H H17 1.0000 0.5843 0.2571 0.3875 1.0000\n H H18 1.0000 0.6165 0.8112 0.1073 1.0000\n H H19 1.0000 0.4157 0.7429 0.6125 1.0000\n H H20 1.0000 0.5843 0.2429 0.8875 1.0000\n H H21 1.0000 0.6778 0.0280 0.8226 1.0000\n H H22 1.0000 0.4175 0.9969 0.1495 1.0000\n H H23 1.0000 0.3933 0.9727 0.5296 1.0000\n H H24 1.0000 0.4582 0.4316 0.2347 1.0000\n H H25 1.0000 0.7509 0.0891 0.5994 1.0000\n H H26 1.0000 0.1318 0.5341 0.3192 1.0000\n H H27 1.0000 0.3202 0.9116 0.7529 1.0000\n H H28 1.0000 0.7426 0.0999 0.0583 1.0000\n H H29 1.0000 0.7871 0.3586 0.3132 1.0000\n H H30 1.0000 0.3879 0.6991 0.0539 1.0000\n H H31 1.0000 0.1792 0.8305 0.5198 1.0000\n H H32 1.0000 0.7871 0.1414 0.8132 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e5aa31a4-3edd-479c-977a-5c201b97dbee", "mp_id": "mp-1194897", "action_prompt": "Rotate all surrounding atoms within 1.4179 angstrom of the center atom at index 13 by 268.3311 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2LuC2O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2LuC2O6F\n_chemical_formula_sum 'Na8 Lu4 C8 O24 F4'\n_cell_volume 571.9046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4798 0.2993 0.8789 1\n Na Na1 1 0.7007 0.5202 0.6211 1\n Na Na2 1 0.5202 0.7007 0.1211 1\n Na Na3 1 0.2993 0.4798 0.3789 1\n Na Na4 1 0.8489 0.6635 0.8624 1\n Na Na5 1 0.3365 0.1511 0.6376 1\n Na Na6 1 0.1511 0.3365 0.1376 1\n Na Na7 1 0.6635 0.8489 0.3624 1\n Lu Lu8 1 0.0968 0.7834 0.6274 1\n Lu Lu9 1 0.2166 0.9032 0.8726 1\n Lu Lu10 1 0.9032 0.2166 0.3726 1\n Lu Lu11 1 0.7834 0.0968 0.1274 1\n C C12 1 0.6446 0.2354 0.6154 1\n C C13 1 0.7646 0.3554 0.8846 1\n C C14 1 0.3554 0.7646 0.3846 1\n C C15 1 0.2354 0.6446 0.1154 1\n C C16 1 0.8761 0.7092 0.5816 1\n C C17 1 0.2908 0.1239 0.9184 1\n C C18 1 0.1239 0.2908 0.4184 1\n C C19 1 0.7092 0.8761 0.0816 1\n O O20 1 0.4322 0.4211 0.5832 1\n O O21 1 0.5789 0.5678 0.9168 1\n O O22 1 0.5678 0.5789 0.4168 1\n O O23 1 0.4211 0.4322 0.0832 1\n O O24 1 0.7035 0.0964 0.7000 1\n O O25 1 0.9036 0.2965 0.8000 1\n O O26 1 0.2965 0.9036 0.3000 1\n O O27 1 0.0964 0.7035 0.2000 1\n O O28 1 0.1825 0.8263 0.4372 1\n O O29 1 0.1737 0.8175 0.0628 1\n O O30 1 0.8175 0.1737 0.5628 1\n O O31 1 0.8263 0.1825 0.9372 1\n O O32 1 0.0069 0.6088 0.6770 1\n O O33 1 0.3912 0.9931 0.8230 1\n O O34 1 0.9931 0.3912 0.3230 1\n O O35 1 0.6088 0.0069 0.1770 1\n O O36 1 0.9285 0.7668 0.4959 1\n O O37 1 0.2332 0.0715 0.0041 1\n O O38 1 0.0715 0.2332 0.5041 1\n O O39 1 0.7668 0.9285 0.9959 1\n O O40 1 0.7031 0.7581 0.5717 1\n O O41 1 0.2419 0.2969 0.9283 1\n O O42 1 0.2969 0.2419 0.4283 1\n O O43 1 0.7581 0.7031 0.0717 1\n F F44 1 0.1846 0.6990 0.8183 1\n F F45 1 0.3010 0.8154 0.6817 1\n F F46 1 0.8154 0.3010 0.1817 1\n F F47 1 0.6990 0.1846 0.3183 1\n", "output": "data_image0\n_chemical_formula_structural Na8Lu4C8O24F4\n_chemical_formula_sum \"Na8 Lu4 C8 O24 F4\"\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4798 0.2993 0.8789 1.0000\n Na Na2 1.0000 0.7007 0.5202 0.6211 1.0000\n Na Na3 1.0000 0.5202 0.7007 0.1211 1.0000\n Na Na4 1.0000 0.2993 0.4798 0.3789 1.0000\n Na Na5 1.0000 0.8489 0.6635 0.8624 1.0000\n Na Na6 1.0000 0.3365 0.1511 0.6376 1.0000\n Na Na7 1.0000 0.1511 0.3365 0.1376 1.0000\n Na Na8 1.0000 0.6635 0.8489 0.3624 1.0000\n Lu Lu1 1.0000 0.0968 0.7834 0.6274 1.0000\n Lu Lu2 1.0000 0.2166 0.9032 0.8726 1.0000\n Lu Lu3 1.0000 0.9032 0.2166 0.3726 1.0000\n Lu Lu4 1.0000 0.7834 0.0968 0.1274 1.0000\n C C1 1.0000 0.6446 0.2354 0.6154 1.0000\n C C2 1.0000 0.7646 0.3554 0.8846 1.0000\n C C3 1.0000 0.3554 0.7646 0.3846 1.0000\n C C4 1.0000 0.2354 0.6446 0.1154 1.0000\n C C5 1.0000 0.8761 0.7092 0.5816 1.0000\n C C6 1.0000 0.2908 0.1239 0.9184 1.0000\n C C7 1.0000 0.1239 0.2908 0.4184 1.0000\n C C8 1.0000 0.7092 0.8761 0.0816 1.0000\n O O1 1.0000 0.4322 0.4211 0.5832 1.0000\n O O2 1.0000 0.8793 0.3771 0.9168 1.0000\n O O3 1.0000 0.5678 0.5789 0.4168 1.0000\n O O4 1.0000 0.4211 0.4322 0.0832 1.0000\n O O5 1.0000 0.7035 0.0964 0.7000 1.0000\n O O6 1.0000 0.8363 0.2170 0.8000 1.0000\n O O7 1.0000 0.2965 0.9036 0.3000 1.0000\n O O8 1.0000 0.0964 0.7035 0.2000 1.0000\n O O9 1.0000 0.1825 0.8263 0.4372 1.0000\n O O10 1.0000 0.1737 0.8175 0.0628 1.0000\n O O11 1.0000 0.8175 0.1737 0.5628 1.0000\n O O12 1.0000 0.5654 0.4730 0.9372 1.0000\n O O13 1.0000 0.0069 0.6088 0.6770 1.0000\n O O14 1.0000 0.3912 0.9931 0.8230 1.0000\n O O15 1.0000 0.9931 0.3912 0.3230 1.0000\n O O16 1.0000 0.6088 0.0069 0.1770 1.0000\n O O17 1.0000 0.9285 0.7668 0.4959 1.0000\n O O18 1.0000 0.2332 0.0715 0.0041 1.0000\n O O19 1.0000 0.0715 0.2332 0.5041 1.0000\n O O20 1.0000 0.7668 0.9285 0.9959 1.0000\n O O21 1.0000 0.7031 0.7581 0.5717 1.0000\n O O22 1.0000 0.2419 0.2969 0.9283 1.0000\n O O23 1.0000 0.2969 0.2419 0.4283 1.0000\n O O24 1.0000 0.7581 0.7031 0.0717 1.0000\n F F1 1.0000 0.1846 0.6990 0.8183 1.0000\n F F2 1.0000 0.3010 0.8154 0.6817 1.0000\n F F3 1.0000 0.8154 0.3010 0.1817 1.0000\n F F4 1.0000 0.6990 0.1846 0.3183 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fda1916a-555f-4751-969e-a17b9898c364", "mp_id": "mp-1194954", "action_prompt": "Rotate all surrounding atoms within 3.7214 angstrom of the center atom at index 4 by 78.2889 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaNb2H7O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNb2H7O9\n_chemical_formula_sum 'Na4 Nb8 H28 O36'\n_cell_volume 834.5627\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2509 0.4680 0.3408 1\n Na Na1 1 0.7509 0.5320 0.1592 1\n Na Na2 1 0.7491 0.5320 0.6592 1\n Na Na3 1 0.2491 0.4680 0.8408 1\n Nb Nb4 1 0.2800 0.8327 0.4052 1\n Nb Nb5 1 0.7800 0.1673 0.0948 1\n Nb Nb6 1 0.7200 0.1673 0.5948 1\n Nb Nb7 1 0.2200 0.8327 0.9052 1\n Nb Nb8 1 0.1819 0.9998 0.6080 1\n Nb Nb9 1 0.6819 0.0002 0.8920 1\n Nb Nb10 1 0.8181 0.0002 0.3920 1\n Nb Nb11 1 0.3181 0.9998 0.1080 1\n H H12 1 0.7881 0.8718 0.6118 1\n H H13 1 0.2881 0.1282 0.8882 1\n H H14 1 0.2119 0.1282 0.3882 1\n H H15 1 0.7119 0.8718 0.1118 1\n H H16 1 0.5077 0.2239 0.3634 1\n H H17 1 0.0077 0.7761 0.1366 1\n H H18 1 0.4923 0.7761 0.6366 1\n H H19 1 0.9923 0.2239 0.8634 1\n H H20 1 0.4126 0.2236 0.2512 1\n H H21 1 0.9126 0.7764 0.2488 1\n H H22 1 0.5874 0.7764 0.7488 1\n H H23 1 0.0874 0.2236 0.7512 1\n H H24 1 0.3838 0.3809 0.5571 1\n H H25 1 0.8838 0.6191 0.9429 1\n H H26 1 0.6162 0.6191 0.4429 1\n H H27 1 0.1162 0.3809 0.0571 1\n H H28 1 0.1636 0.3143 0.5592 1\n H H29 1 0.6636 0.6857 0.9408 1\n H H30 1 0.8364 0.6857 0.4409 1\n H H31 1 0.3364 0.3143 0.0592 1\n H H32 1 0.3395 0.6524 0.1353 1\n H H33 1 0.8395 0.3476 0.3647 1\n H H34 1 0.6605 0.3476 0.8647 1\n H H35 1 0.1605 0.6524 0.6353 1\n H H36 1 0.3384 0.5034 0.1154 1\n H H37 1 0.8384 0.4966 0.3846 1\n H H38 1 0.6616 0.4966 0.8846 1\n H H39 1 0.1616 0.5034 0.6154 1\n O O40 1 0.2531 0.8245 0.5603 1\n O O41 1 0.7531 0.1755 0.9397 1\n O O42 1 0.7469 0.1755 0.4397 1\n O O43 1 0.2469 0.8245 0.0603 1\n O O44 1 0.0257 0.1712 0.6180 1\n O O45 1 0.5257 0.8288 0.8820 1\n O O46 1 0.9743 0.8288 0.3820 1\n O O47 1 0.4743 0.1712 0.1180 1\n O O48 1 0.1916 0.9267 0.7498 1\n O O49 1 0.6916 0.0733 0.7502 1\n O O50 1 0.8084 0.0733 0.2502 1\n O O51 1 0.3084 0.9267 0.2498 1\n O O52 1 0.4387 0.0829 0.5853 1\n O O53 1 0.9387 0.9171 0.9147 1\n O O54 1 0.5613 0.9171 0.4147 1\n O O55 1 0.0613 0.0829 0.0853 1\n O O56 1 0.3584 0.6652 0.3967 1\n O O57 1 0.8584 0.3348 0.1033 1\n O O58 1 0.6416 0.3348 0.6033 1\n O O59 1 0.1416 0.6652 0.8967 1\n O O60 1 0.8627 0.9501 0.5707 1\n O O61 1 0.3627 0.0499 0.9293 1\n O O62 1 0.1373 0.0499 0.4293 1\n O O63 1 0.6373 0.9501 0.0707 1\n O O64 1 0.3821 0.2492 0.3205 1\n O O65 1 0.8821 0.7508 0.1795 1\n O O66 1 0.6179 0.7508 0.6795 1\n O O67 1 0.1179 0.2492 0.8205 1\n O O68 1 0.2398 0.3994 0.5334 1\n O O69 1 0.7398 0.6006 0.9666 1\n O O70 1 0.7602 0.6006 0.4666 1\n O O71 1 0.2602 0.3994 0.0334 1\n O O72 1 0.3819 0.5610 0.1676 1\n O O73 1 0.8819 0.4390 0.3324 1\n O O74 1 0.6181 0.4390 0.8324 1\n O O75 1 0.1181 0.5610 0.6676 1\n", "output": "data_image0\n_chemical_formula_structural Na4Nb8H28O36\n_chemical_formula_sum \"Na4 Nb8 H28 O36\"\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2509 0.4680 0.3408 1.0000\n Na Na2 1.0000 0.7509 0.5320 0.1592 1.0000\n Na Na3 1.0000 0.7491 0.5320 0.6592 1.0000\n Na Na4 1.0000 0.2491 0.4680 0.8408 1.0000\n Nb Nb1 1.0000 0.2800 0.8327 0.4052 1.0000\n Nb Nb2 1.0000 0.7800 0.1673 0.0947 1.0000\n Nb Nb3 1.0000 0.7200 0.1673 0.5948 1.0000\n Nb Nb4 1.0000 0.2200 0.8327 0.9052 1.0000\n Nb Nb5 1.0000 0.1819 0.5813 0.6123 1.0000\n Nb Nb6 1.0000 0.6819 0.0002 0.8920 1.0000\n Nb Nb7 1.0000 0.8181 0.8249 0.7489 1.0000\n Nb Nb8 1.0000 0.3181 0.9998 0.1080 1.0000\n H H1 1.0000 0.7881 0.8718 0.6118 1.0000\n H H2 1.0000 0.2881 0.1282 0.8882 1.0000\n H H3 1.0000 0.2119 0.8335 0.8476 1.0000\n H H4 1.0000 0.7119 0.8718 0.1118 1.0000\n H H5 1.0000 0.5077 0.2239 0.3634 1.0000\n H H6 1.0000 0.0077 0.7761 0.1366 1.0000\n H H7 1.0000 0.4923 0.5387 0.4480 1.0000\n H H8 1.0000 0.9923 0.2239 0.8634 1.0000\n H H9 1.0000 0.4126 0.2236 0.2512 1.0000\n H H10 1.0000 0.9126 0.0288 0.3023 1.0000\n H H11 1.0000 0.5874 0.7764 0.7488 1.0000\n H H12 1.0000 0.0874 0.2236 0.7512 1.0000\n H H13 1.0000 0.3838 0.3809 0.5571 1.0000\n H H14 1.0000 0.8838 0.6191 0.9429 1.0000\n H H15 1.0000 0.6162 0.7789 0.2523 1.0000\n H H16 1.0000 0.1162 0.3809 0.0571 1.0000\n H H17 1.0000 0.1636 0.3143 0.5592 1.0000\n H H18 1.0000 0.6636 0.6857 0.9408 1.0000\n H H19 1.0000 0.8364 0.7834 0.3036 1.0000\n H H20 1.0000 0.3364 0.3143 0.0592 1.0000\n H H21 1.0000 0.3395 0.6524 0.1353 1.0000\n H H22 1.0000 0.8395 0.3476 0.3647 1.0000\n H H23 1.0000 0.6605 0.3476 0.8647 1.0000\n H H24 1.0000 0.1605 0.5366 0.3508 1.0000\n H H25 1.0000 0.3384 0.5034 0.1154 1.0000\n H H26 1.0000 0.8384 0.4966 0.3846 1.0000\n H H27 1.0000 0.6616 0.4966 0.8846 1.0000\n H H28 1.0000 0.1616 0.5034 0.6154 1.0000\n O O1 1.0000 0.2531 0.6365 0.4572 1.0000\n O O2 1.0000 0.7531 0.1755 0.9397 1.0000\n O O3 1.0000 0.7469 0.1755 0.4397 1.0000\n O O4 1.0000 0.2469 0.8245 0.0603 1.0000\n O O5 1.0000 0.0257 0.1712 0.6180 1.0000\n O O6 1.0000 0.5257 0.8288 0.8820 1.0000\n O O7 1.0000 0.9743 0.8619 0.3934 1.0000\n O O8 1.0000 0.4743 0.1712 0.1180 1.0000\n O O9 1.0000 0.1916 0.9267 0.7498 1.0000\n O O10 1.0000 0.6916 0.0733 0.7502 1.0000\n O O11 1.0000 0.8084 0.0733 0.2502 1.0000\n O O12 1.0000 0.3084 0.0319 0.4203 1.0000\n O O13 1.0000 0.4387 0.0829 0.5853 1.0000\n O O14 1.0000 0.9387 0.9171 0.9147 1.0000\n O O15 1.0000 0.5613 0.8233 0.4748 1.0000\n O O16 1.0000 0.0613 0.0829 0.0853 1.0000\n O O17 1.0000 0.3584 0.8386 0.2710 1.0000\n O O18 1.0000 0.8584 0.3348 0.1033 1.0000\n O O19 1.0000 0.6416 0.3348 0.6033 1.0000\n O O20 1.0000 0.1416 0.6652 0.8967 1.0000\n O O21 1.0000 0.8627 0.9501 0.5707 1.0000\n O O22 1.0000 0.3627 0.0499 0.9293 1.0000\n O O23 1.0000 0.1373 0.7791 0.8019 1.0000\n O O24 1.0000 0.6373 0.9501 0.0707 1.0000\n O O25 1.0000 0.3821 0.2492 0.3205 1.0000\n O O26 1.0000 0.8821 0.7508 0.1795 1.0000\n O O27 1.0000 0.6179 0.7508 0.6795 1.0000\n O O28 1.0000 0.1179 0.2492 0.8205 1.0000\n O O29 1.0000 0.2398 0.3994 0.5334 1.0000\n O O30 1.0000 0.7398 0.6006 0.9666 1.0000\n O O31 1.0000 0.7602 0.6006 0.4666 1.0000\n O O32 1.0000 0.2602 0.3994 0.0334 1.0000\n O O33 1.0000 0.3819 0.5610 0.1676 1.0000\n O O34 1.0000 0.8819 0.4390 0.3324 1.0000\n O O35 1.0000 0.6181 0.4390 0.8324 1.0000\n O O36 1.0000 0.1181 0.5610 0.6676 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7ab5130a-1b36-46c4-a438-186bb3f3d2df", "mp_id": "mp-1195087", "action_prompt": "Rotate all surrounding atoms within 3.9072 angstrom of the center atom at index 31 by 224.3575 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tl4PbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl4PbSe3\n_chemical_formula_sum 'Tl16 Pb4 Se12'\n_cell_volume 957.0813\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3284 0.3827 0.4038 1\n Tl Tl1 1 0.6716 0.3827 0.9038 1\n Tl Tl2 1 0.3284 0.6173 0.9038 1\n Tl Tl3 1 0.6716 0.6173 0.4038 1\n Tl Tl4 1 0.8827 0.8284 0.9038 1\n Tl Tl5 1 0.1173 0.8284 0.4038 1\n Tl Tl6 1 0.8827 0.1716 0.4038 1\n Tl Tl7 1 0.1173 0.1716 0.9038 1\n Tl Tl8 1 0.1716 0.1173 0.5962 1\n Tl Tl9 1 0.8284 0.1173 0.0962 1\n Tl Tl10 1 0.1716 0.8827 0.0962 1\n Tl Tl11 1 0.8284 0.8827 0.5962 1\n Tl Tl12 1 0.6173 0.6716 0.0962 1\n Tl Tl13 1 0.3827 0.6716 0.5962 1\n Tl Tl14 1 0.6173 0.3284 0.5962 1\n Tl Tl15 1 0.3827 0.3284 0.0962 1\n Pb Pb16 1 0.0000 0.5000 0.2113 1\n Pb Pb17 1 0.0000 0.5000 0.7113 1\n Pb Pb18 1 0.5000 0.0000 0.7887 1\n Pb Pb19 1 0.5000 0.0000 0.2887 1\n Se Se20 1 0.0000 0.5000 0.4955 1\n Se Se21 1 0.0000 0.5000 0.9955 1\n Se Se22 1 0.5000 0.0000 0.5045 1\n Se Se23 1 0.5000 0.0000 0.0045 1\n Se Se24 1 0.3279 0.6721 0.2500 1\n Se Se25 1 0.6721 0.6721 0.7500 1\n Se Se26 1 0.3279 0.3279 0.7500 1\n Se Se27 1 0.6721 0.3279 0.2500 1\n Se Se28 1 0.1721 0.8279 0.7500 1\n Se Se29 1 0.8279 0.8279 0.2500 1\n Se Se30 1 0.1721 0.1721 0.2500 1\n Se Se31 1 0.8279 0.1721 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Tl16Pb4Se12\n_chemical_formula_sum \"Tl16 Pb4 Se12\"\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.3284 0.3827 0.4038 1.0000\n Tl Tl2 1.0000 0.6716 0.1858 0.5437 1.0000\n Tl Tl3 1.0000 0.3284 0.6173 0.9038 1.0000\n Tl Tl4 1.0000 0.6716 0.6173 0.4038 1.0000\n Tl Tl5 1.0000 0.8827 0.8671 0.3398 1.0000\n Tl Tl6 1.0000 0.1173 0.8284 0.4038 1.0000\n Tl Tl7 1.0000 0.8827 0.1716 0.4038 1.0000\n Tl Tl8 1.0000 0.1173 0.3368 0.6403 1.0000\n Tl Tl9 1.0000 0.1716 0.0469 0.8850 1.0000\n Tl Tl10 1.0000 0.8284 0.1173 0.0962 1.0000\n Tl Tl11 1.0000 0.1716 0.8827 0.0962 1.0000\n Tl Tl12 1.0000 0.8284 0.4996 0.5349 1.0000\n Tl Tl13 1.0000 0.6173 0.6716 0.0962 1.0000\n Tl Tl14 1.0000 0.3827 0.6716 0.5962 1.0000\n Tl Tl15 1.0000 0.6173 0.8959 0.7884 1.0000\n Tl Tl16 1.0000 0.3827 0.3284 0.0962 1.0000\n Pb Pb1 1.0000 0.0000 0.5000 0.2113 1.0000\n Pb Pb2 1.0000 0.0000 0.8962 0.6277 1.0000\n Pb Pb3 1.0000 0.5000 0.3365 0.8010 1.0000\n Pb Pb4 1.0000 0.5000 0.0000 0.2887 1.0000\n Se Se1 1.0000 0.0000 0.5000 0.4955 1.0000\n Se Se2 1.0000 0.0000 0.5000 0.9955 1.0000\n Se Se3 1.0000 0.5000 0.0000 0.5045 1.0000\n Se Se4 1.0000 0.5000 0.0000 0.0045 1.0000\n Se Se5 1.0000 0.3279 0.6721 0.2500 1.0000\n Se Se6 1.0000 0.6721 0.6721 0.7500 1.0000\n Se Se7 1.0000 0.3279 0.3279 0.7500 1.0000\n Se Se8 1.0000 0.6721 0.3279 0.2500 1.0000\n Se Se9 1.0000 0.1721 0.8279 0.7500 1.0000\n Se Se10 1.0000 0.8279 0.8279 0.2500 1.0000\n Se Se11 1.0000 0.1721 0.1721 0.2500 1.0000\n Se Se12 1.0000 0.8279 0.1721 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0d60aa45-5803-4741-8e04-cc5467e8e930", "mp_id": "mp-1195106", "action_prompt": "Rotate all surrounding atoms within 2.9638 angstrom of the center atom at index 17 by 255.8242 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H8C5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C5\n_chemical_formula_sum 'H32 C20'\n_cell_volume 439.2790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.8108 0.4479 0.6635 1\n H H1 1 0.3108 0.0521 0.8365 1\n H H2 1 0.1892 0.5521 0.6635 1\n H H3 1 0.6892 0.9479 0.8365 1\n H H4 1 0.4479 0.1892 0.3365 1\n H H5 1 0.0521 0.6892 0.1635 1\n H H6 1 0.5521 0.8108 0.3365 1\n H H7 1 0.9479 0.3108 0.1635 1\n H H8 1 0.5198 0.6271 0.7623 1\n H H9 1 0.0198 0.8729 0.7377 1\n H H10 1 0.4802 0.3729 0.7623 1\n H H11 1 0.9802 0.1271 0.7377 1\n H H12 1 0.6271 0.4802 0.2377 1\n H H13 1 0.8729 0.9802 0.2623 1\n H H14 1 0.3729 0.5198 0.2377 1\n H H15 1 0.1271 0.0198 0.2623 1\n H H16 1 0.7333 0.7808 0.5670 1\n H H17 1 0.2334 0.7192 0.9330 1\n H H18 1 0.2666 0.2192 0.5670 1\n H H19 1 0.7667 0.2808 0.9330 1\n H H20 1 0.7808 0.2666 0.4330 1\n H H21 1 0.7192 0.7667 0.0670 1\n H H22 1 0.2192 0.7333 0.4330 1\n H H23 1 0.2808 0.2334 0.0670 1\n H H24 1 0.8431 0.6310 0.4350 1\n H H25 1 0.3431 0.8690 0.0650 1\n H H26 1 0.1569 0.3690 0.4350 1\n H H27 1 0.6569 0.1310 0.0650 1\n H H28 1 0.6310 0.1569 0.5650 1\n H H29 1 0.8690 0.6569 0.9350 1\n H H30 1 0.3690 0.8431 0.5650 1\n H H31 1 0.1310 0.3431 0.9350 1\n C C32 1 0.6805 0.4698 0.5960 1\n C C33 1 0.1805 0.0302 0.9040 1\n C C34 1 0.3195 0.5302 0.5960 1\n C C35 1 0.8195 0.9698 0.9040 1\n C C36 1 0.4698 0.3195 0.4040 1\n C C37 1 0.0302 0.8195 0.0960 1\n C C38 1 0.5302 0.6805 0.4040 1\n C C39 1 0.9698 0.1805 0.0960 1\n C C40 1 0.7104 0.6503 0.5004 1\n C C41 1 0.2104 0.8497 0.9996 1\n C C42 1 0.2896 0.3497 0.5004 1\n C C43 1 0.7896 0.1503 0.9996 1\n C C44 1 0.6503 0.2896 0.4996 1\n C C45 1 0.8497 0.7896 0.0004 1\n C C46 1 0.3497 0.7104 0.4996 1\n C C47 1 0.1503 0.2104 0.0004 1\n C C48 1 0.5000 0.5000 0.6913 1\n C C49 1 0.0000 0.0000 0.8087 1\n C C50 1 0.5000 0.5000 0.3087 1\n C C51 1 0.0000 0.0000 0.1913 1\n", "output": "data_image0\n_chemical_formula_structural H32C20\n_chemical_formula_sum \"H32 C20\"\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.8108 0.4479 0.6635 1.0000\n H H2 1.0000 0.8612 0.9577 0.8365 1.0000\n H H3 1.0000 0.4062 0.7174 0.6635 1.0000\n H H4 1.0000 0.6892 0.9479 0.8365 1.0000\n H H5 1.0000 0.4479 0.1892 0.3365 1.0000\n H H6 1.0000 0.3068 0.5508 0.1635 1.0000\n H H7 1.0000 0.5521 0.8108 0.3365 1.0000\n H H8 1.0000 0.9479 0.3108 0.1635 1.0000\n H H9 1.0000 0.2525 0.0195 0.7623 1.0000\n H H10 1.0000 0.1367 0.4745 0.7377 1.0000\n H H11 1.0000 0.4802 0.3729 0.7623 1.0000\n H H12 1.0000 0.9802 0.1271 0.7377 1.0000\n H H13 1.0000 0.6271 0.4802 0.2377 1.0000\n H H14 1.0000 0.8729 0.9802 0.2623 1.0000\n H H15 1.0000 0.3729 0.5198 0.2377 1.0000\n H H16 1.0000 0.1271 0.0198 0.2623 1.0000\n H H17 1.0000 0.7333 0.7808 0.5670 1.0000\n H H18 1.0000 0.2334 0.7192 0.9330 1.0000\n H H19 1.0000 0.2666 0.2192 0.5670 1.0000\n H H20 1.0000 0.7667 0.2808 0.9330 1.0000\n H H21 1.0000 0.7808 0.2666 0.4330 1.0000\n H H22 1.0000 0.7192 0.7667 0.0670 1.0000\n H H23 1.0000 0.2192 0.7333 0.4330 1.0000\n H H24 1.0000 0.2808 0.2334 0.0670 1.0000\n H H25 1.0000 0.8431 0.6310 0.4350 1.0000\n H H26 1.0000 0.0613 0.7890 0.0650 1.0000\n H H27 1.0000 0.1569 0.3690 0.4350 1.0000\n H H28 1.0000 0.6569 0.1310 0.0650 1.0000\n H H29 1.0000 0.6310 0.1569 0.5650 1.0000\n H H30 1.0000 0.1382 0.3508 0.9350 1.0000\n H H31 1.0000 0.3690 0.8431 0.5650 1.0000\n H H32 1.0000 0.6230 0.7121 0.9350 1.0000\n C C1 1.0000 0.6805 0.4698 0.5960 1.0000\n C C2 1.0000 0.9144 0.8367 0.9040 1.0000\n C C3 1.0000 0.3195 0.5302 0.5960 1.0000\n C C4 1.0000 0.8195 0.9698 0.9040 1.0000\n C C5 1.0000 0.4698 0.3195 0.4040 1.0000\n C C6 1.0000 0.1859 0.4977 0.0960 1.0000\n C C7 1.0000 0.5302 0.6805 0.4040 1.0000\n C C8 1.0000 0.9698 0.1805 0.0960 1.0000\n C C9 1.0000 0.7104 0.6503 0.5004 1.0000\n C C10 1.0000 0.1125 0.6650 0.9996 1.0000\n C C11 1.0000 0.2896 0.3497 0.5004 1.0000\n C C12 1.0000 0.7896 0.1503 0.9996 1.0000\n C C13 1.0000 0.6503 0.2896 0.4996 1.0000\n C C14 1.0000 0.0142 0.2996 0.0004 1.0000\n C C15 1.0000 0.3497 0.7104 0.4996 1.0000\n C C16 1.0000 0.1503 0.2104 0.0004 1.0000\n C C17 1.0000 0.5000 0.5000 0.6913 1.0000\n C C18 1.0000 0.9878 0.6691 0.8087 1.0000\n C C19 1.0000 0.5000 0.5000 0.3087 1.0000\n C C20 1.0000 0.0000 0.0000 0.1913 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "136606c8-e0fc-44f3-aa4c-1f7744f120f6", "mp_id": "mp-1195319", "action_prompt": "Rotate all surrounding atoms within 3.3698 angstrom of the center atom at index 7 by 172.7207 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H6C3S(NO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6C3S(NO)2\n_chemical_formula_sum 'H24 C12 S4 N8 O8'\n_cell_volume 781.7460\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3853 0.6257 0.0685 1\n H H1 1 0.3853 0.8743 0.5685 1\n H H2 1 0.6147 0.3743 0.9315 1\n H H3 1 0.6147 0.1257 0.4315 1\n H H4 1 0.4723 0.7761 0.0169 1\n H H5 1 0.4723 0.7239 0.5169 1\n H H6 1 0.5277 0.2239 0.9831 1\n H H7 1 0.5277 0.2761 0.4831 1\n H H8 1 0.2840 0.1644 0.1307 1\n H H9 1 0.2840 0.3356 0.6307 1\n H H10 1 0.7160 0.8356 0.8693 1\n H H11 1 0.7160 0.6644 0.3693 1\n H H12 1 0.0168 0.5410 0.1282 1\n H H13 1 0.0168 0.9590 0.6282 1\n H H14 1 0.9832 0.4590 0.8718 1\n H H15 1 0.9832 0.0410 0.3718 1\n H H16 1 0.0291 0.6709 0.2403 1\n H H17 1 0.0291 0.8291 0.7403 1\n H H18 1 0.9709 0.3291 0.7597 1\n H H19 1 0.9709 0.1709 0.2597 1\n H H20 1 0.1832 0.5142 0.2619 1\n H H21 1 0.1832 0.9858 0.7619 1\n H H22 1 0.8168 0.4858 0.7381 1\n H H23 1 0.8168 0.0142 0.2381 1\n C C24 1 0.0896 0.6287 0.2063 1\n C C25 1 0.0896 0.8713 0.7063 1\n C C26 1 0.9104 0.3713 0.7937 1\n C C27 1 0.9104 0.1287 0.2937 1\n C C28 1 0.3835 0.9944 0.0703 1\n C C29 1 0.3835 0.5056 0.5703 1\n C C30 1 0.6165 0.0056 0.9297 1\n C C31 1 0.6165 0.4944 0.4297 1\n C C32 1 0.2486 0.8070 0.1389 1\n C C33 1 0.2486 0.6930 0.6389 1\n C C34 1 0.7514 0.1930 0.8611 1\n C C35 1 0.7514 0.3070 0.3611 1\n S S36 1 0.1513 0.9109 0.1906 1\n S S37 1 0.1513 0.5891 0.6906 1\n S S38 1 0.8487 0.0891 0.8094 1\n S S39 1 0.8487 0.4109 0.3094 1\n N N40 1 0.4164 0.7793 0.0507 1\n N N41 1 0.4164 0.7207 0.5506 1\n N N42 1 0.5836 0.2207 0.9494 1\n N N43 1 0.5836 0.2793 0.4494 1\n N N44 1 0.3050 0.9961 0.1165 1\n N N45 1 0.3050 0.5039 0.6165 1\n N N46 1 0.6950 0.0039 0.8835 1\n N N47 1 0.6950 0.4961 0.3835 1\n O O48 1 0.4165 0.1901 0.0508 1\n O O49 1 0.4165 0.3099 0.5508 1\n O O50 1 0.5835 0.8099 0.9492 1\n O O51 1 0.5835 0.6901 0.4492 1\n O O52 1 0.2618 0.5936 0.1250 1\n O O53 1 0.2618 0.9064 0.6250 1\n O O54 1 0.7382 0.4064 0.8750 1\n O O55 1 0.7382 0.0936 0.3750 1\n", "output": "data_image0\n_chemical_formula_structural H24C12S4N8O8\n_chemical_formula_sum \"H24 C12 S4 N8 O8\"\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3853 0.6257 0.0685 1.0000\n H H2 1.0000 0.3853 0.8743 0.5685 1.0000\n H H3 1.0000 0.6147 0.3743 0.9315 1.0000\n H H4 1.0000 0.4602 0.1257 0.5490 1.0000\n H H5 1.0000 0.4723 0.7761 0.0169 1.0000\n H H6 1.0000 0.5704 0.7239 0.4402 1.0000\n H H7 1.0000 0.5277 0.2239 0.9831 1.0000\n H H8 1.0000 0.5277 0.2761 0.4831 1.0000\n H H9 1.0000 0.2840 0.1644 0.1307 1.0000\n H H10 1.0000 0.2840 0.3356 0.6307 1.0000\n H H11 1.0000 0.7160 0.8356 0.8693 1.0000\n H H12 1.0000 0.7160 0.6644 0.3693 1.0000\n H H13 1.0000 0.0168 0.5410 0.1282 1.0000\n H H14 1.0000 0.0168 0.9590 0.6282 1.0000\n H H15 1.0000 0.9832 0.4590 0.8718 1.0000\n H H16 1.0000 0.9832 0.0410 0.3718 1.0000\n H H17 1.0000 0.0291 0.6709 0.2403 1.0000\n H H18 1.0000 0.0291 0.8291 0.7403 1.0000\n H H19 1.0000 0.9709 0.3291 0.7597 1.0000\n H H20 1.0000 0.9709 0.1709 0.2597 1.0000\n H H21 1.0000 0.1832 0.5142 0.2619 1.0000\n H H22 1.0000 0.1832 0.9858 0.7619 1.0000\n H H23 1.0000 0.8168 0.4858 0.7381 1.0000\n H H24 1.0000 0.8168 0.0142 0.2381 1.0000\n C C1 1.0000 0.0896 0.6287 0.2063 1.0000\n C C2 1.0000 0.0896 0.8713 0.7063 1.0000\n C C3 1.0000 0.9104 0.3713 0.7937 1.0000\n C C4 1.0000 0.9104 0.1287 0.2937 1.0000\n C C5 1.0000 0.3835 0.9944 0.0703 1.0000\n C C6 1.0000 0.6391 0.5056 0.3722 1.0000\n C C7 1.0000 0.6165 0.0056 0.9297 1.0000\n C C8 1.0000 0.4589 0.4944 0.5511 1.0000\n C C9 1.0000 0.2486 0.8070 0.1389 1.0000\n C C10 1.0000 0.2486 0.6930 0.6389 1.0000\n C C11 1.0000 0.7514 0.1930 0.8611 1.0000\n C C12 1.0000 0.7514 0.3070 0.3611 1.0000\n S S1 1.0000 0.1513 0.9109 0.1906 1.0000\n S S2 1.0000 0.1513 0.5891 0.6906 1.0000\n S S3 1.0000 0.8487 0.0891 0.8094 1.0000\n S S4 1.0000 0.8487 0.4109 0.3094 1.0000\n N N1 1.0000 0.4164 0.7793 0.0507 1.0000\n N N2 1.0000 0.6136 0.7207 0.3972 1.0000\n N N3 1.0000 0.5836 0.2207 0.9494 1.0000\n N N4 1.0000 0.4844 0.2793 0.5261 1.0000\n N N5 1.0000 0.3050 0.9961 0.1165 1.0000\n N N6 1.0000 0.3050 0.5039 0.6165 1.0000\n N N7 1.0000 0.6950 0.0039 0.8835 1.0000\n N N8 1.0000 0.3980 0.4961 0.6102 1.0000\n O O1 1.0000 0.4165 0.1901 0.0508 1.0000\n O O2 1.0000 0.6135 0.3099 0.3971 1.0000\n O O3 1.0000 0.5835 0.8099 0.9492 1.0000\n O O4 1.0000 0.4846 0.6901 0.5263 1.0000\n O O5 1.0000 0.2618 0.5936 0.1250 1.0000\n O O6 1.0000 0.2618 0.9064 0.6250 1.0000\n O O7 1.0000 0.7382 0.4064 0.8750 1.0000\n O O8 1.0000 0.7382 0.0936 0.3750 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7b014ef7-cb62-49b4-a31e-8069de439d6a", "mp_id": "mp-1195337", "action_prompt": "Rotate all surrounding atoms within 3.0066 angstrom of the center atom at index 31 by 179.0111 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ir(SeBr3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir(SeBr3)3\n_chemical_formula_sum 'Ir4 Se12 Br36'\n_cell_volume 1681.7920\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.2446 0.7474 0.4938 1\n Ir Ir1 1 0.2554 0.2474 0.9938 1\n Ir Ir2 1 0.7554 0.2526 0.5062 1\n Ir Ir3 1 0.7446 0.7526 0.0062 1\n Se Se4 1 0.2591 0.8729 0.6231 1\n Se Se5 1 0.2409 0.3729 0.1231 1\n Se Se6 1 0.7409 0.1271 0.3769 1\n Se Se7 1 0.7591 0.6271 0.8769 1\n Se Se8 1 0.1957 0.5917 0.5864 1\n Se Se9 1 0.3043 0.0917 0.0864 1\n Se Se10 1 0.8043 0.4083 0.4136 1\n Se Se11 1 0.6957 0.9083 0.9136 1\n Se Se12 1 0.0113 0.7864 0.4569 1\n Se Se13 1 0.4887 0.2864 0.9569 1\n Se Se14 1 0.9887 0.2136 0.5431 1\n Se Se15 1 0.5113 0.7136 0.0431 1\n Br Br16 1 0.4990 0.7561 0.5294 1\n Br Br17 1 0.0010 0.2561 0.0294 1\n Br Br18 1 0.5010 0.2439 0.4706 1\n Br Br19 1 -0.0010 0.7439 0.9706 1\n Br Br20 1 0.2733 0.5933 0.3764 1\n Br Br21 1 0.2267 0.0933 0.8764 1\n Br Br22 1 0.7267 0.4067 0.6236 1\n Br Br23 1 0.7733 0.9067 0.1236 1\n Br Br24 1 0.2634 0.8867 0.3662 1\n Br Br25 1 0.2366 0.3867 0.8662 1\n Br Br26 1 0.7366 0.1133 0.6338 1\n Br Br27 1 0.7634 0.6133 0.1338 1\n Br Br28 1 0.0327 0.9374 0.6555 1\n Br Br29 1 0.4673 0.4374 0.1555 1\n Br Br30 1 0.9673 0.0626 0.3445 1\n Br Br31 1 0.5327 0.5626 0.8445 1\n Br Br32 1 0.3534 0.0403 0.5753 1\n Br Br33 1 0.1466 0.5403 0.0753 1\n Br Br34 1 0.6466 0.9597 0.4247 1\n Br Br35 1 0.8534 0.4597 0.9247 1\n Br Br36 1 0.1496 0.6505 0.7448 1\n Br Br37 1 0.3504 0.1505 0.2448 1\n Br Br38 1 0.8504 0.3495 0.2552 1\n Br Br39 1 0.6496 0.8495 0.7552 1\n Br Br40 1 0.3987 0.4930 0.6126 1\n Br Br41 1 0.1013 -0.0070 0.1126 1\n Br Br42 1 0.6013 0.5070 0.3874 1\n Br Br43 1 0.8987 0.0070 0.8874 1\n Br Br44 1 0.8699 0.6726 0.5518 1\n Br Br45 1 0.6301 0.1726 0.0518 1\n Br Br46 1 0.1301 0.3274 0.4482 1\n Br Br47 1 0.3699 0.8274 0.9482 1\n Br Br48 1 0.9393 0.7125 0.3104 1\n Br Br49 1 0.5607 0.2125 0.8104 1\n Br Br50 1 0.0607 0.2875 0.6896 1\n Br Br51 1 0.4393 0.7875 0.1896 1\n", "output": "data_image0\n_chemical_formula_structural Ir4Se12Br36\n_chemical_formula_sum \"Ir4 Se12 Br36\"\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0000 0.2446 0.7474 0.4938 1.0000\n Ir Ir2 1.0000 0.2554 0.2474 0.9938 1.0000\n Ir Ir3 1.0000 0.7554 0.2526 0.5062 1.0000\n Ir Ir4 1.0000 0.7446 0.7526 0.0062 1.0000\n Se Se1 1.0000 0.2591 0.8729 0.6231 1.0000\n Se Se2 1.0000 0.2409 0.3729 0.1231 1.0000\n Se Se3 1.0000 0.7409 0.1271 0.3769 1.0000\n Se Se4 1.0000 0.3077 0.4960 0.8769 1.0000\n Se Se5 1.0000 0.1957 0.5917 0.5864 1.0000\n Se Se6 1.0000 0.3043 0.0917 0.0864 1.0000\n Se Se7 1.0000 0.8043 0.4083 0.4136 1.0000\n Se Se8 1.0000 0.6957 0.9083 0.9136 1.0000\n Se Se9 1.0000 0.0113 0.7864 0.4569 1.0000\n Se Se10 1.0000 0.4887 0.2864 0.9569 1.0000\n Se Se11 1.0000 0.9887 0.2136 0.5431 1.0000\n Se Se12 1.0000 0.5113 0.7136 0.0431 1.0000\n Br Br1 1.0000 0.4990 0.7561 0.5294 1.0000\n Br Br2 1.0000 0.0010 0.2561 0.0294 1.0000\n Br Br3 1.0000 0.5010 0.2439 0.4706 1.0000\n Br Br4 1.0000 0.9990 0.7439 0.9706 1.0000\n Br Br5 1.0000 0.2733 0.5933 0.3764 1.0000\n Br Br6 1.0000 0.2267 0.0933 0.8764 1.0000\n Br Br7 1.0000 0.7267 0.4067 0.6236 1.0000\n Br Br8 1.0000 0.7733 0.9067 0.1236 1.0000\n Br Br9 1.0000 0.2634 0.8867 0.3662 1.0000\n Br Br10 1.0000 0.2366 0.3867 0.8662 1.0000\n Br Br11 1.0000 0.7366 0.1133 0.6338 1.0000\n Br Br12 1.0000 0.7634 0.6133 0.1338 1.0000\n Br Br13 1.0000 0.0327 0.9374 0.6555 1.0000\n Br Br14 1.0000 0.4673 0.4374 0.1555 1.0000\n Br Br15 1.0000 0.9673 0.0626 0.3445 1.0000\n Br Br16 1.0000 0.5327 0.5626 0.8445 1.0000\n Br Br17 1.0000 0.3534 0.0403 0.5753 1.0000\n Br Br18 1.0000 0.1466 0.5403 0.0753 1.0000\n Br Br19 1.0000 0.6466 0.9597 0.4247 1.0000\n Br Br20 1.0000 0.8534 0.4597 0.9247 1.0000\n Br Br21 1.0000 0.1496 0.6505 0.7448 1.0000\n Br Br22 1.0000 0.3504 0.1505 0.2448 1.0000\n Br Br23 1.0000 0.8504 0.3495 0.2552 1.0000\n Br Br24 1.0000 0.6496 0.8495 0.7552 1.0000\n Br Br25 1.0000 0.3987 0.4930 0.6126 1.0000\n Br Br26 1.0000 0.1013 0.9930 0.1126 1.0000\n Br Br27 1.0000 0.6013 0.5070 0.3874 1.0000\n Br Br28 1.0000 0.8987 0.0070 0.8874 1.0000\n Br Br29 1.0000 0.8699 0.6726 0.5518 1.0000\n Br Br30 1.0000 0.6301 0.1726 0.0518 1.0000\n Br Br31 1.0000 0.1301 0.3274 0.4482 1.0000\n Br Br32 1.0000 0.3699 0.8274 0.9482 1.0000\n Br Br33 1.0000 0.9393 0.7125 0.3104 1.0000\n Br Br34 1.0000 0.5607 0.2125 0.8104 1.0000\n Br Br35 1.0000 0.0607 0.2875 0.6896 1.0000\n Br Br36 1.0000 0.4393 0.7875 0.1896 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d4190e90-ecd9-4dea-94a6-0c15bb03d140", "mp_id": "mp-1195540", "action_prompt": "Rotate all surrounding atoms within 3.3932 angstrom of the center atom at index 11 by 185.8536 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy3(Al3Ru)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3(Al3Ru)4\n_chemical_formula_sum 'Dy6 Al24 Ru8'\n_cell_volume 631.1897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1931 0.8069 0.2500 1\n Dy Dy1 1 0.1931 0.3863 0.2500 1\n Dy Dy2 1 0.6137 0.8069 0.2500 1\n Dy Dy3 1 0.8069 0.1931 0.7500 1\n Dy Dy4 1 0.8069 0.6137 0.7500 1\n Dy Dy5 1 0.3863 0.1931 0.7500 1\n Al Al6 1 0.5611 0.4389 0.2500 1\n Al Al7 1 0.5611 0.1221 0.2500 1\n Al Al8 1 0.8779 0.4389 0.2500 1\n Al Al9 1 0.4389 0.5611 0.7500 1\n Al Al10 1 0.4389 0.8779 0.7500 1\n Al Al11 1 0.1221 0.5611 0.7500 1\n Al Al12 1 0.3247 0.1624 0.4232 1\n Al Al13 1 0.8376 0.1624 0.4232 1\n Al Al14 1 0.8376 0.6753 0.4232 1\n Al Al15 1 0.6753 0.8376 0.5768 1\n Al Al16 1 0.1624 0.8376 0.5768 1\n Al Al17 1 0.1624 0.3247 0.5769 1\n Al Al18 1 0.6753 0.8376 0.9232 1\n Al Al19 1 0.1624 0.8376 0.9232 1\n Al Al20 1 0.1624 0.3247 0.9232 1\n Al Al21 1 0.3247 0.1624 0.0768 1\n Al Al22 1 0.8376 0.1624 0.0768 1\n Al Al23 1 0.8376 0.6753 0.0768 1\n Al Al24 1 0.6667 0.3333 0.5091 1\n Al Al25 1 0.3333 0.6667 0.4909 1\n Al Al26 1 0.3333 0.6667 0.0091 1\n Al Al27 1 0.6667 0.3333 0.9909 1\n Al Al28 1 -0.0000 -0.0000 0.2500 1\n Al Al29 1 0.0000 0.0000 0.7500 1\n Ru Ru30 1 0.0000 0.0000 0.5000 1\n Ru Ru31 1 -0.0000 -0.0000 -0.0000 1\n Ru Ru32 1 0.5000 0.5000 0.5000 1\n Ru Ru33 1 0.5000 -0.0000 0.5000 1\n Ru Ru34 1 0.0000 0.5000 0.5000 1\n Ru Ru35 1 0.5000 0.5000 0.0000 1\n Ru Ru36 1 0.5000 -0.0000 0.0000 1\n Ru Ru37 1 0.0000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Dy6Al24Ru8\n_chemical_formula_sum \"Dy6 Al24 Ru8\"\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1931 0.8069 0.2500 1.0000\n Dy Dy2 1.0000 0.1931 0.3863 0.2500 1.0000\n Dy Dy3 1.0000 0.6137 0.8069 0.2500 1.0000\n Dy Dy4 1.0000 0.5246 0.0294 0.7500 1.0000\n Dy Dy5 1.0000 0.4750 0.5862 0.7500 1.0000\n Dy Dy6 1.0000 0.3863 0.1931 0.7500 1.0000\n Al Al1 1.0000 0.5611 0.4389 0.2500 1.0000\n Al Al2 1.0000 0.5611 0.1221 0.2500 1.0000\n Al Al3 1.0000 0.8779 0.4389 0.2500 1.0000\n Al Al4 1.0000 0.8256 0.5984 0.7500 1.0000\n Al Al5 1.0000 0.7883 0.2645 0.7500 1.0000\n Al Al6 1.0000 0.1221 0.5611 0.7500 1.0000\n Al Al7 1.0000 0.3247 0.1624 0.4232 1.0000\n Al Al8 1.0000 0.8376 0.1624 0.4232 1.0000\n Al Al9 1.0000 0.8376 0.6753 0.4232 1.0000\n Al Al10 1.0000 0.6753 0.8376 0.5768 1.0000\n Al Al11 1.0000 0.0519 0.2744 0.5768 1.0000\n Al Al12 1.0000 0.1123 0.8148 0.5769 1.0000\n Al Al13 1.0000 0.6753 0.8376 0.9232 1.0000\n Al Al14 1.0000 0.0519 0.2744 0.9232 1.0000\n Al Al15 1.0000 0.1123 0.8148 0.9232 1.0000\n Al Al16 1.0000 0.3247 0.1624 0.0768 1.0000\n Al Al17 1.0000 0.8376 0.1624 0.0768 1.0000\n Al Al18 1.0000 0.8376 0.6753 0.0768 1.0000\n Al Al19 1.0000 0.6667 0.3333 0.5091 1.0000\n Al Al20 1.0000 0.9120 0.4747 0.4909 1.0000\n Al Al21 1.0000 0.9120 0.4747 0.0091 1.0000\n Al Al22 1.0000 0.6667 0.3333 0.9909 1.0000\n Al Al23 1.0000 1.0000 1.0000 0.2500 1.0000\n Al Al24 1.0000 0.0000 0.0000 0.7500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru2 1.0000 1.0000 1.0000 1.0000 1.0000\n Ru Ru3 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru4 1.0000 0.5000 1.0000 0.5000 1.0000\n Ru Ru5 1.0000 0.2436 0.6110 0.5000 1.0000\n Ru Ru6 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru7 1.0000 0.5000 1.0000 0.0000 1.0000\n Ru Ru8 1.0000 0.2436 0.6110 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cb176abf-896f-45f7-90d1-520833afe1ee", "mp_id": "mp-1195827", "action_prompt": "Rotate all surrounding atoms within 3.9679 angstrom of the center atom at index 6 by 283.3094 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrLiAlF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiAlF6\n_chemical_formula_sum 'Sr4 Li4 Al4 F24'\n_cell_volume 449.2585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7464 0.7394 0.0000 1\n Sr Sr1 1 0.2536 0.2394 0.5000 1\n Sr Sr2 1 0.2536 0.2606 1.0000 1\n Sr Sr3 1 0.7464 0.7606 0.5000 1\n Li Li4 1 0.7380 0.0839 0.7536 1\n Li Li5 1 0.2620 0.5839 0.7464 1\n Li Li6 1 0.2620 0.9161 0.2464 1\n Li Li7 1 0.7380 0.4161 0.2536 1\n Al Al8 1 0.7606 0.0827 0.2504 1\n Al Al9 1 0.2394 0.5827 0.2496 1\n Al Al10 1 0.2394 0.9173 0.7496 1\n Al Al11 1 0.7606 0.4173 0.7504 1\n F F12 1 0.8749 0.2389 0.3532 1\n F F13 1 0.1251 0.7389 0.1468 1\n F F14 1 0.1251 0.7611 0.6468 1\n F F15 1 0.8749 0.2611 0.8532 1\n F F16 1 0.4721 0.0612 0.3537 1\n F F17 1 0.5279 0.5612 0.1463 1\n F F18 1 0.5279 0.9388 0.6463 1\n F F19 1 0.4721 0.4388 0.8537 1\n F F20 1 0.6181 0.2325 0.1514 1\n F F21 1 0.3819 0.7325 0.3486 1\n F F22 1 0.3819 0.7675 0.8486 1\n F F23 1 0.6181 0.2675 0.6514 1\n F F24 1 0.0543 0.0786 0.1508 1\n F F25 1 0.9457 0.5786 0.3492 1\n F F26 1 0.9457 0.9214 0.8492 1\n F F27 1 0.0543 0.4214 0.6508 1\n F F28 1 0.9371 0.9467 0.3520 1\n F F29 1 0.0629 0.4467 0.1480 1\n F F30 1 0.0629 0.0533 0.6480 1\n F F31 1 0.9371 0.5533 0.8520 1\n F F32 1 0.6031 0.9381 0.1501 1\n F F33 1 0.3969 0.4381 0.3499 1\n F F34 1 0.3969 0.0619 0.8499 1\n F F35 1 0.6031 0.5619 0.6501 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Li4Al4F24\n_chemical_formula_sum \"Sr4 Li4 Al4 F24\"\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8625 0.7394 0.4223 1.0000\n Sr Sr2 1.0000 0.7581 0.2394 0.2999 1.0000\n Sr Sr3 1.0000 0.7686 0.2606 0.4135 1.0000\n Sr Sr4 1.0000 0.8730 0.7606 0.5358 1.0000\n Li Li1 1.0000 0.7380 0.0839 0.7536 1.0000\n Li Li2 1.0000 0.2620 0.5839 0.7464 1.0000\n Li Li3 1.0000 0.2620 0.9161 0.2464 1.0000\n Li Li4 1.0000 0.7380 0.4161 0.2536 1.0000\n Al Al1 1.0000 0.3704 0.0827 0.4859 1.0000\n Al Al2 1.0000 0.2502 0.5827 0.2363 1.0000\n Al Al3 1.0000 0.2394 0.9173 0.7496 1.0000\n Al Al4 1.0000 0.7606 0.4173 0.7504 1.0000\n F F1 1.0000 0.1936 0.2389 0.5639 1.0000\n F F2 1.0000 0.4270 0.7389 0.1583 1.0000\n F F3 1.0000 0.1251 0.7611 0.6468 1.0000\n F F4 1.0000 0.8749 0.2611 0.8532 1.0000\n F F5 1.0000 0.0986 0.0612 0.3713 1.0000\n F F6 1.0000 0.5220 0.5612 0.3509 1.0000\n F F7 1.0000 0.5279 0.9388 0.6463 1.0000\n F F8 1.0000 0.4721 0.4388 0.8537 1.0000\n F F9 1.0000 0.5329 0.2325 0.3952 1.0000\n F F10 1.0000 0.0877 0.7325 0.3270 1.0000\n F F11 1.0000 0.3819 0.7675 0.8486 1.0000\n F F12 1.0000 0.6181 0.2675 0.6514 1.0000\n F F13 1.0000 0.4027 0.0786 0.1253 1.0000\n F F14 1.0000 0.2179 0.5786 0.5969 1.0000\n F F15 1.0000 0.9457 0.9214 0.8492 1.0000\n F F16 1.0000 0.0543 0.4214 0.6508 1.0000\n F F17 1.0000 0.2105 0.9467 0.5934 1.0000\n F F18 1.0000 0.0629 0.4467 0.1480 1.0000\n F F19 1.0000 0.0629 0.0533 0.6480 1.0000\n F F20 1.0000 0.9371 0.5533 0.8520 1.0000\n F F21 1.0000 0.5320 0.9381 0.3877 1.0000\n F F22 1.0000 0.3969 0.4381 0.3499 1.0000\n F F23 1.0000 0.3969 0.0619 0.8499 1.0000\n F F24 1.0000 0.6031 0.5619 0.6501 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cdaf137e-a3c5-426e-8541-d33e33160048", "mp_id": "mp-1195929", "action_prompt": "Rotate all surrounding atoms within 2.7870 angstrom of the center atom at index 29 by 170.5366 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_P3Pb5IO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Pb5IO12\n_chemical_formula_sum 'P6 Pb10 I2 O24'\n_cell_volume 698.8990\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.9603 0.5856 0.7500 1\n P P1 1 0.6253 0.0397 0.7500 1\n P P2 1 0.4144 0.3747 0.7500 1\n P P3 1 0.0397 0.4144 0.2500 1\n P P4 1 0.3747 0.9603 0.2500 1\n P P5 1 0.5856 0.6253 0.2500 1\n Pb Pb6 1 0.3333 0.6667 0.9954 1\n Pb Pb7 1 0.6667 0.3333 0.4954 1\n Pb Pb8 1 0.6667 0.3333 0.0046 1\n Pb Pb9 1 0.3333 0.6667 0.5046 1\n Pb Pb10 1 0.7430 0.7251 0.7500 1\n Pb Pb11 1 0.9821 0.2570 0.7500 1\n Pb Pb12 1 0.2749 0.0179 0.7500 1\n Pb Pb13 1 0.2570 0.2749 0.2500 1\n Pb Pb14 1 0.0179 0.7430 0.2500 1\n Pb Pb15 1 0.7251 0.9821 0.2500 1\n I I16 1 0.0000 0.0000 0.0000 1\n I I17 1 0.0000 0.0000 0.5000 1\n O O18 1 0.1294 0.6427 0.7500 1\n O O19 1 0.5134 0.8706 0.7500 1\n O O20 1 0.3573 0.4866 0.7500 1\n O O21 1 0.8706 0.3573 0.2500 1\n O O22 1 0.4866 0.1294 0.2500 1\n O O23 1 0.6427 0.5134 0.2500 1\n O O24 1 0.8694 0.4083 0.7500 1\n O O25 1 0.5389 0.1306 0.7500 1\n O O26 1 0.5917 0.4611 0.7500 1\n O O27 1 0.1306 0.5917 0.2500 1\n O O28 1 0.4611 0.8694 0.2500 1\n O O29 1 0.4083 0.5389 0.2500 1\n O O30 1 0.9065 0.6339 0.9187 1\n O O31 1 0.7275 0.0935 0.9187 1\n O O32 1 0.3661 0.2725 0.9187 1\n O O33 1 0.0935 0.3661 0.4187 1\n O O34 1 0.2725 0.9065 0.4187 1\n O O35 1 0.6339 0.7275 0.4187 1\n O O36 1 0.0935 0.3661 0.0813 1\n O O37 1 0.2725 0.9065 0.0813 1\n O O38 1 0.6339 0.7275 0.0813 1\n O O39 1 0.9065 0.6339 0.5813 1\n O O40 1 0.7275 0.0935 0.5813 1\n O O41 1 0.3661 0.2725 0.5813 1\n", "output": "data_image0\n_chemical_formula_structural P6Pb10I2O24\n_chemical_formula_sum \"P6 Pb10 I2 O24\"\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.9603 0.5856 0.7500 1.0000\n P P2 1.0000 0.6253 0.0397 0.7500 1.0000\n P P3 1.0000 0.4144 0.3747 0.7500 1.0000\n P P4 1.0000 0.0397 0.4144 0.2500 1.0000\n P P5 1.0000 0.3747 0.9603 0.2500 1.0000\n P P6 1.0000 0.4998 0.4537 0.2329 1.0000\n Pb Pb1 1.0000 0.2574 0.5148 0.4895 1.0000\n Pb Pb2 1.0000 0.6667 0.3333 0.4954 1.0000\n Pb Pb3 1.0000 0.6667 0.3333 0.0046 1.0000\n Pb Pb4 1.0000 0.2239 0.4477 0.9736 1.0000\n Pb Pb5 1.0000 0.7430 0.7251 0.7500 1.0000\n Pb Pb6 1.0000 0.9821 0.2570 0.7500 1.0000\n Pb Pb7 1.0000 0.2749 0.0179 0.7500 1.0000\n Pb Pb8 1.0000 0.5193 0.7994 0.3022 1.0000\n Pb Pb9 1.0000 0.0179 0.7430 0.2500 1.0000\n Pb Pb10 1.0000 0.7251 0.9821 0.2500 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1294 0.6427 0.7500 1.0000\n O O2 1.0000 0.5134 0.8706 0.7500 1.0000\n O O3 1.0000 0.3573 0.4866 0.7500 1.0000\n O O4 1.0000 0.8706 0.3573 0.2500 1.0000\n O O5 1.0000 0.4866 0.1294 0.2500 1.0000\n O O6 1.0000 0.6681 0.5641 0.2551 1.0000\n O O7 1.0000 0.8694 0.4083 0.7500 1.0000\n O O8 1.0000 0.5389 0.1306 0.7500 1.0000\n O O9 1.0000 0.5917 0.4611 0.7500 1.0000\n O O10 1.0000 0.1306 0.5917 0.2500 1.0000\n O O11 1.0000 0.4611 0.8694 0.2500 1.0000\n O O12 1.0000 0.4083 0.5389 0.2500 1.0000\n O O13 1.0000 0.9065 0.6339 0.9187 1.0000\n O O14 1.0000 0.7275 0.0935 0.9187 1.0000\n O O15 1.0000 0.3661 0.2725 0.9187 1.0000\n O O16 1.0000 0.0935 0.3661 0.4187 1.0000\n O O17 1.0000 0.2725 0.9065 0.4187 1.0000\n O O18 1.0000 0.4582 0.3760 0.0463 1.0000\n O O19 1.0000 0.0935 0.3661 0.0813 1.0000\n O O20 1.0000 0.2725 0.9065 0.0813 1.0000\n O O21 1.0000 0.4352 0.3299 0.3791 1.0000\n O O22 1.0000 0.9065 0.6339 0.5813 1.0000\n O O23 1.0000 0.7275 0.0935 0.5813 1.0000\n O O24 1.0000 0.3661 0.2725 0.5813 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6a80af87-da26-4382-93d1-d3fdb4e809a0", "mp_id": "mp-1195965", "action_prompt": "Rotate all surrounding atoms within 1.8855 angstrom of the center atom at index 21 by 101.2510 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AuCl4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuCl4O3\n_chemical_formula_sum 'Au4 Cl16 O12'\n_cell_volume 887.1992\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.5160 0.2556 0.9918 1\n Au Au1 1 0.0160 0.7444 0.5082 1\n Au Au2 1 0.4840 0.7444 0.0082 1\n Au Au3 1 0.9840 0.2556 0.4918 1\n Cl Cl4 1 0.6166 0.2306 0.1784 1\n Cl Cl5 1 0.1166 0.7694 0.3216 1\n Cl Cl6 1 0.3834 0.7694 0.8216 1\n Cl Cl7 1 0.8834 0.2306 0.6784 1\n Cl Cl8 1 0.3550 0.1260 0.1351 1\n Cl Cl9 1 0.8550 0.8740 0.3649 1\n Cl Cl10 1 0.6450 0.8740 0.8649 1\n Cl Cl11 1 0.1450 0.1260 0.6351 1\n Cl Cl12 1 0.6917 0.3751 0.8766 1\n Cl Cl13 1 0.1917 0.6249 0.6234 1\n Cl Cl14 1 0.3083 0.6249 0.1234 1\n Cl Cl15 1 0.8083 0.3751 0.3766 1\n Cl Cl16 1 0.4222 0.2858 0.8017 1\n Cl Cl17 1 0.9222 0.7142 0.6983 1\n Cl Cl18 1 0.5778 0.7142 0.1983 1\n Cl Cl19 1 0.0778 0.2858 0.3017 1\n O O20 1 0.3912 0.5185 0.3875 1\n O O21 1 0.8912 0.4815 0.1125 1\n O O22 1 0.6088 0.4815 0.6125 1\n O O23 1 0.1088 0.5185 0.8875 1\n O O24 1 0.0935 0.3278 0.9684 1\n O O25 1 0.5935 0.6722 0.5316 1\n O O26 1 0.9065 0.6722 0.0316 1\n O O27 1 0.4065 0.3278 0.4684 1\n O O28 1 0.4112 0.2314 0.4114 1\n O O29 1 0.9112 0.7686 0.0886 1\n O O30 1 0.5888 0.7686 0.5886 1\n O O31 1 0.0888 0.2314 0.9114 1\n", "output": "data_image0\n_chemical_formula_structural Au4Cl16O12\n_chemical_formula_sum \"Au4 Cl16 O12\"\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1.0000 0.5160 0.2556 0.9918 1.0000\n Au Au2 1.0000 0.0160 0.7444 0.5082 1.0000\n Au Au3 1.0000 0.4840 0.7444 0.0082 1.0000\n Au Au4 1.0000 0.9840 0.2556 0.4918 1.0000\n Cl Cl1 1.0000 0.6166 0.2306 0.1784 1.0000\n Cl Cl2 1.0000 0.1166 0.7694 0.3216 1.0000\n Cl Cl3 1.0000 0.3834 0.7694 0.8216 1.0000\n Cl Cl4 1.0000 0.8834 0.2306 0.6784 1.0000\n Cl Cl5 1.0000 0.3550 0.1260 0.1351 1.0000\n Cl Cl6 1.0000 0.8550 0.8740 0.3649 1.0000\n Cl Cl7 1.0000 0.6450 0.8740 0.8649 1.0000\n Cl Cl8 1.0000 0.1450 0.1260 0.6351 1.0000\n Cl Cl9 1.0000 0.6917 0.3751 0.8766 1.0000\n Cl Cl10 1.0000 0.1917 0.6249 0.6234 1.0000\n Cl Cl11 1.0000 0.3083 0.6249 0.1234 1.0000\n Cl Cl12 1.0000 0.8083 0.3751 0.3766 1.0000\n Cl Cl13 1.0000 0.4222 0.2858 0.8017 1.0000\n Cl Cl14 1.0000 0.9222 0.7142 0.6983 1.0000\n Cl Cl15 1.0000 0.5778 0.7142 0.1983 1.0000\n Cl Cl16 1.0000 0.0778 0.2858 0.3017 1.0000\n O O1 1.0000 0.3912 0.5185 0.3875 1.0000\n O O2 1.0000 0.8912 0.4815 0.1125 1.0000\n O O3 1.0000 0.6088 0.4815 0.6125 1.0000\n O O4 1.0000 0.1088 0.5185 0.8875 1.0000\n O O5 1.0000 0.0935 0.3278 0.9684 1.0000\n O O6 1.0000 0.5935 0.6722 0.5316 1.0000\n O O7 1.0000 0.9773 0.4997 0.0316 1.0000\n O O8 1.0000 0.4065 0.3278 0.4684 1.0000\n O O9 1.0000 0.4112 0.2314 0.4114 1.0000\n O O10 1.0000 0.9112 0.7686 0.0886 1.0000\n O O11 1.0000 0.5888 0.7686 0.5886 1.0000\n O O12 1.0000 0.0888 0.2314 0.9114 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "65a0e04a-6cd3-49c3-a9e5-d0ac92378f3e", "mp_id": "mp-1195967", "action_prompt": "Rotate all surrounding atoms within 3.5932 angstrom of the center atom at index 14 by 312.4299 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrUP2(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrUP2(HO5)2\n_chemical_formula_sum 'Sr2 U2 P4 H4 O20'\n_cell_volume 497.8205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3130 0.2319 0.9042 1\n Sr Sr1 1 0.6870 0.7681 0.0958 1\n U U2 1 0.2294 0.8192 0.4719 1\n U U3 1 0.7706 0.1808 0.5281 1\n P P4 1 0.2393 0.0650 0.2448 1\n P P5 1 0.7607 0.9350 0.7552 1\n P P6 1 0.2956 0.4902 0.6604 1\n P P7 1 0.7044 0.5098 0.3396 1\n H H8 1 0.2133 0.2251 0.2943 1\n H H9 1 0.7867 0.7749 0.7057 1\n H H10 1 0.3819 0.4491 0.5488 1\n H H11 1 0.6181 0.5509 0.4512 1\n O O12 1 0.2683 0.0531 0.0854 1\n O O13 1 0.7317 0.9469 0.9146 1\n O O14 1 0.4190 0.0712 0.3919 1\n O O15 1 0.5810 0.9288 0.6081 1\n O O16 1 0.4394 0.5186 0.8342 1\n O O17 1 0.5606 0.4814 0.1658 1\n O O18 1 0.2548 0.6561 0.6416 1\n O O19 1 0.7452 0.3439 0.3584 1\n O O20 1 0.0632 0.9123 0.2404 1\n O O21 1 0.9368 0.0877 0.7596 1\n O O22 1 0.2384 0.9976 0.6357 1\n O O23 1 0.7616 0.0024 0.3643 1\n O O24 1 0.2360 0.6477 0.3150 1\n O O25 1 0.7640 0.3523 0.6850 1\n O O26 1 0.8968 0.6744 0.3924 1\n O O27 1 0.1032 0.3256 0.6076 1\n O O28 1 0.9452 0.5885 0.9775 1\n O O29 1 0.0548 0.4115 0.0225 1\n O O30 1 0.7012 0.2277 0.0109 1\n O O31 1 0.2988 0.7723 0.9891 1\n", "output": "data_image0\n_chemical_formula_structural Sr2U2P4H4O20\n_chemical_formula_sum \"Sr2 U2 P4 H4 O20\"\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3130 0.2319 0.9042 1.0000\n Sr Sr2 1.0000 0.6870 0.7681 0.0958 1.0000\n U U1 1.0000 0.9050 0.4460 0.9205 1.0000\n U U2 1.0000 0.7538 0.2307 0.4396 1.0000\n P P1 1.0000 0.2059 0.9450 0.2584 1.0000\n P P2 1.0000 0.7607 0.9350 0.7552 1.0000\n P P3 1.0000 0.2956 0.4902 0.6604 1.0000\n P P4 1.0000 0.7044 0.5098 0.3396 1.0000\n H H1 1.0000 0.1184 0.0524 0.1879 1.0000\n H H2 1.0000 0.7867 0.7749 0.7057 1.0000\n H H3 1.0000 0.2468 0.3585 0.2630 1.0000\n H H4 1.0000 0.6181 0.5509 0.4512 1.0000\n O O1 1.0000 0.2009 0.8061 0.1175 1.0000\n O O2 1.0000 0.7317 0.9469 0.9146 1.0000\n O O3 1.0000 0.4190 0.0712 0.3919 1.0000\n O O4 1.0000 0.2398 0.6055 0.9682 1.0000\n O O5 1.0000 0.4394 0.5186 0.8342 1.0000\n O O6 1.0000 0.5606 0.4814 0.1658 1.0000\n O O7 1.0000 0.2548 0.6561 0.6416 1.0000\n O O8 1.0000 0.6115 0.1552 0.1612 1.0000\n O O9 1.0000 0.6388 0.2896 0.6352 1.0000\n O O10 1.0000 0.9368 0.0877 0.7596 1.0000\n O O11 1.0000 0.8724 0.6570 0.9437 1.0000\n O O12 1.0000 0.7865 0.0198 0.4163 1.0000\n O O13 1.0000 0.9518 0.2436 0.8986 1.0000\n O O14 1.0000 0.7070 0.4332 0.4615 1.0000\n O O15 1.0000 0.8968 0.6744 0.3924 1.0000\n O O16 1.0000 0.1032 0.3256 0.6076 1.0000\n O O17 1.0000 0.9452 0.5885 0.9775 1.0000\n O O18 1.0000 0.0548 0.4115 0.0225 1.0000\n O O19 1.0000 0.7012 0.2277 0.0109 1.0000\n O O20 1.0000 0.2988 0.7723 0.9891 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f6129a9a-f795-415b-835d-98172599b5a7", "mp_id": "mp-1196244", "action_prompt": "Rotate all surrounding atoms within 3.5482 angstrom of the center atom at index 56 by 294.0016 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn7Zn4Si2(AsO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn7Zn4Si2(AsO12)2\n_chemical_formula_sum 'Mn14 Zn8 Si4 As4 O48'\n_cell_volume 910.9822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.6669 0.3338 0.5000 1\n Mn Mn3 1 0.1669 0.3338 0.0000 1\n Mn Mn4 1 0.3331 0.6662 0.5000 1\n Mn Mn5 1 0.8331 0.6662 0.0000 1\n Mn Mn6 1 0.8467 0.1827 0.3681 1\n Mn Mn7 1 0.3360 0.1827 0.6319 1\n Mn Mn8 1 0.8360 0.1827 0.8681 1\n Mn Mn9 1 0.3467 0.1827 0.1319 1\n Mn Mn10 1 0.1533 0.8173 0.6319 1\n Mn Mn11 1 0.6640 0.8173 0.3681 1\n Mn Mn12 1 0.1640 0.8173 0.1319 1\n Mn Mn13 1 0.6533 0.8173 0.8681 1\n Zn Zn14 1 0.3161 0.3480 0.3838 1\n Zn Zn15 1 0.0319 0.3480 0.6162 1\n Zn Zn16 1 0.5319 0.3480 0.8838 1\n Zn Zn17 1 0.8161 0.3480 0.1162 1\n Zn Zn18 1 0.6839 0.6520 0.6162 1\n Zn Zn19 1 0.9681 0.6520 0.3838 1\n Zn Zn20 1 0.4681 0.6520 0.1162 1\n Zn Zn21 1 0.1839 0.6520 0.8838 1\n Si Si22 1 0.1375 0.5000 0.2500 1\n Si Si23 1 0.3625 0.5000 0.7500 1\n Si Si24 1 0.8625 0.5000 0.7500 1\n Si Si25 1 0.6375 0.5000 0.2500 1\n As As26 1 0.1211 0.0000 0.3643 1\n As As27 1 0.8789 0.0000 0.6357 1\n As As28 1 0.3789 0.0000 0.8643 1\n As As29 1 0.6211 0.0000 0.1357 1\n O O30 1 0.7659 0.0000 0.5144 1\n O O31 1 0.2341 0.0000 0.4856 1\n O O32 1 0.7341 0.0000 0.0144 1\n O O33 1 0.2659 0.0000 0.9856 1\n O O34 1 0.0888 0.1586 0.3658 1\n O O35 1 0.0699 0.1586 0.6342 1\n O O36 1 0.5699 0.1586 0.8658 1\n O O37 1 0.5888 0.1586 0.1342 1\n O O38 1 0.9112 0.8414 0.6342 1\n O O39 1 0.9301 0.8414 0.3658 1\n O O40 1 0.4301 0.8414 0.1342 1\n O O41 1 0.4112 0.8414 0.8658 1\n O O42 1 0.7386 0.4956 0.3694 1\n O O43 1 0.7570 0.4956 0.6306 1\n O O44 1 0.2570 0.4956 0.8694 1\n O O45 1 0.2386 0.4956 0.1306 1\n O O46 1 0.2614 0.5044 0.6306 1\n O O47 1 0.2430 0.5044 0.3694 1\n O O48 1 0.7430 0.5044 0.1306 1\n O O49 1 0.7614 0.5044 0.8694 1\n O O50 1 0.7447 0.0000 0.2562 1\n O O51 1 0.2553 0.0000 0.7438 1\n O O52 1 0.7553 0.0000 0.7562 1\n O O53 1 0.2447 0.0000 0.2438 1\n O O54 1 0.9568 0.3485 0.2476 1\n O O55 1 0.3916 0.3485 0.7524 1\n O O56 1 0.8916 0.3485 0.7476 1\n O O57 1 0.4568 0.3485 0.2524 1\n O O58 1 0.0432 0.6515 0.7524 1\n O O59 1 0.6084 0.6515 0.2476 1\n O O60 1 0.1084 0.6515 0.2524 1\n O O61 1 0.5432 0.6515 0.7476 1\n O O62 1 0.8879 0.3267 0.4856 1\n O O63 1 0.4388 0.3267 0.5144 1\n O O64 1 0.9388 0.3267 0.9856 1\n O O65 1 0.3879 0.3267 0.0144 1\n O O66 1 0.1121 0.6733 0.5144 1\n O O67 1 0.5612 0.6733 0.4856 1\n O O68 1 0.0612 0.6733 0.0144 1\n O O69 1 0.6121 0.6733 0.9856 1\n O O70 1 0.6146 0.1586 0.3919 1\n O O71 1 0.5440 0.1586 0.6081 1\n O O72 1 0.0440 0.1586 0.8919 1\n O O73 1 0.1146 0.1586 0.1081 1\n O O74 1 0.3854 0.8414 0.6081 1\n O O75 1 0.4560 0.8414 0.3919 1\n O O76 1 0.9560 0.8414 0.1081 1\n O O77 1 0.8854 0.8414 0.8919 1\n", "output": "data_image0\n_chemical_formula_structural Mn14Zn8Si4As4O48\n_chemical_formula_sum \"Mn14 Zn8 Si4 As4 O48\"\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.8816 0.5333 0.5000 1.0000\n Mn Mn4 1.0000 0.1669 0.3338 0.0000 1.0000\n Mn Mn5 1.0000 0.3331 0.6662 0.5000 1.0000\n Mn Mn6 1.0000 0.8331 0.6662 0.0000 1.0000\n Mn Mn7 1.0000 0.8467 0.1827 0.3681 1.0000\n Mn Mn8 1.0000 0.3360 0.1827 0.6319 1.0000\n Mn Mn9 1.0000 0.6994 0.2571 0.8681 1.0000\n Mn Mn10 1.0000 0.3467 0.1827 0.1319 1.0000\n Mn Mn11 1.0000 0.1533 0.8173 0.6319 1.0000\n Mn Mn12 1.0000 0.6640 0.8173 0.3681 1.0000\n Mn Mn13 1.0000 0.1640 0.8173 0.1319 1.0000\n Mn Mn14 1.0000 0.6533 0.8173 0.8681 1.0000\n Zn Zn1 1.0000 0.3161 0.3480 0.3838 1.0000\n Zn Zn2 1.0000 0.9186 0.1025 0.6162 1.0000\n Zn Zn3 1.0000 0.9026 0.6637 0.8838 1.0000\n Zn Zn4 1.0000 0.8161 0.3480 0.1162 1.0000\n Zn Zn5 1.0000 0.6839 0.6520 0.6162 1.0000\n Zn Zn6 1.0000 0.9681 0.6520 0.3838 1.0000\n Zn Zn7 1.0000 0.4681 0.6520 0.1162 1.0000\n Zn Zn8 1.0000 0.2695 0.2261 0.8838 1.0000\n Si Si1 1.0000 0.1375 0.5000 0.2500 1.0000\n Si Si2 1.0000 0.3625 0.5000 0.7500 1.0000\n Si Si3 1.0000 0.0699 0.5022 0.7500 1.0000\n Si Si4 1.0000 0.6375 0.5000 0.2500 1.0000\n As As1 1.0000 0.1211 0.0000 0.3643 1.0000\n As As2 1.0000 0.8789 0.0000 0.6357 1.0000\n As As3 1.0000 0.3789 0.0000 0.8643 1.0000\n As As4 1.0000 0.6211 0.0000 0.1357 1.0000\n O O1 1.0000 0.7659 0.0000 0.5144 1.0000\n O O2 1.0000 0.2341 0.0000 0.4856 1.0000\n O O3 1.0000 0.7341 0.0000 0.0144 1.0000\n O O4 1.0000 0.2659 0.0000 0.9856 1.0000\n O O5 1.0000 0.0888 0.1586 0.3658 1.0000\n O O6 1.0000 0.6957 0.9090 0.6342 1.0000\n O O7 1.0000 0.6797 0.4703 0.8658 1.0000\n O O8 1.0000 0.5888 0.1586 0.1342 1.0000\n O O9 1.0000 0.9112 0.8414 0.6342 1.0000\n O O10 1.0000 0.9301 0.8414 0.3658 1.0000\n O O11 1.0000 0.4301 0.8414 0.1342 1.0000\n O O12 1.0000 0.4112 0.8414 0.8658 1.0000\n O O13 1.0000 0.7386 0.4956 0.3694 1.0000\n O O14 1.0000 0.0681 0.5910 0.6306 1.0000\n O O15 1.0000 0.0841 0.0298 0.8694 1.0000\n O O16 1.0000 0.2386 0.4956 0.1306 1.0000\n O O17 1.0000 0.0943 0.0334 0.6306 1.0000\n O O18 1.0000 0.2430 0.5044 0.3694 1.0000\n O O19 1.0000 0.7430 0.5044 0.1306 1.0000\n O O20 1.0000 0.0783 0.5946 0.8694 1.0000\n O O21 1.0000 0.7447 0.0000 0.2562 1.0000\n O O22 1.0000 0.2553 0.0000 0.7438 1.0000\n O O23 1.0000 0.4881 0.1734 0.7562 1.0000\n O O24 1.0000 0.2447 0.0000 0.2438 1.0000\n O O25 1.0000 0.9568 0.3485 0.2476 1.0000\n O O26 1.0000 0.3916 0.3485 0.7524 1.0000\n O O27 1.0000 0.8916 0.3485 0.7476 1.0000\n O O28 1.0000 0.4568 0.3485 0.2524 1.0000\n O O29 1.0000 0.2735 0.3492 0.7524 1.0000\n O O30 1.0000 0.6084 0.6515 0.2476 1.0000\n O O31 1.0000 0.1084 0.6515 0.2524 1.0000\n O O32 1.0000 0.5432 0.6515 0.7476 1.0000\n O O33 1.0000 0.8663 0.3334 0.4856 1.0000\n O O34 1.0000 0.4388 0.3267 0.5144 1.0000\n O O35 1.0000 0.8647 0.2887 0.9856 1.0000\n O O36 1.0000 0.3879 0.3267 0.0144 1.0000\n O O37 1.0000 0.1121 0.6733 0.5144 1.0000\n O O38 1.0000 0.5612 0.6733 0.4856 1.0000\n O O39 1.0000 0.0612 0.6733 0.0144 1.0000\n O O40 1.0000 0.6121 0.6733 0.9856 1.0000\n O O41 1.0000 0.6146 0.1586 0.3919 1.0000\n O O42 1.0000 0.6805 0.4930 0.6081 1.0000\n O O43 1.0000 0.6965 0.9317 0.8919 1.0000\n O O44 1.0000 0.1146 0.1586 0.1081 1.0000\n O O45 1.0000 0.3854 0.8414 0.6081 1.0000\n O O46 1.0000 0.4560 0.8414 0.3919 1.0000\n O O47 1.0000 0.9560 0.8414 0.1081 1.0000\n O O48 1.0000 0.8854 0.8414 0.8919 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cac93f6d-81f0-4b71-bab2-3d2f2f99dc7c", "mp_id": "mp-1196468", "action_prompt": "Rotate all surrounding atoms within 3.4636 angstrom of the center atom at index 36 by 301.3337 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2S3O20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2S3O20\n_chemical_formula_sum 'Pr4 S6 O40'\n_cell_volume 808.0446\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8466 0.8063 0.3838 1\n Pr Pr1 1 0.1937 0.1534 0.1162 1\n Pr Pr2 1 0.1534 0.1937 0.6162 1\n Pr Pr3 1 0.8063 0.8466 0.8838 1\n S S4 1 0.2261 0.1673 0.4108 1\n S S5 1 0.8327 0.7739 0.0892 1\n S S6 1 0.7739 0.8327 0.5892 1\n S S7 1 0.1673 0.2261 0.9108 1\n S S8 1 0.3255 0.6745 0.2500 1\n S S9 1 0.6745 0.3255 0.7500 1\n O O10 1 0.2266 0.0870 0.4891 1\n O O11 1 0.9130 0.7734 0.0109 1\n O O12 1 0.7734 0.9130 0.5109 1\n O O13 1 0.0870 0.2266 0.9891 1\n O O14 1 0.0727 0.4141 0.4080 1\n O O15 1 0.5859 0.9273 0.0920 1\n O O16 1 0.9273 0.5859 0.5920 1\n O O17 1 0.4141 0.0727 0.9080 1\n O O18 1 0.1628 0.0667 0.3612 1\n O O19 1 0.9333 0.8372 0.1388 1\n O O20 1 0.8372 0.9333 0.6388 1\n O O21 1 0.0667 0.1628 0.8612 1\n O O22 1 0.4554 0.0981 0.3861 1\n O O23 1 0.9019 0.5446 0.1139 1\n O O24 1 0.5446 0.9019 0.6139 1\n O O25 1 0.0981 0.4554 0.8861 1\n O O26 1 0.4070 0.5001 0.1950 1\n O O27 1 0.4999 0.5930 0.3050 1\n O O28 1 0.5930 0.4999 0.8050 1\n O O29 1 0.5001 0.4070 0.6950 1\n O O30 1 0.1198 0.7219 0.2903 1\n O O31 1 0.2781 0.8802 0.2097 1\n O O32 1 0.8802 0.2781 0.7097 1\n O O33 1 0.7219 0.1198 0.7903 1\n O O34 1 0.8288 0.1556 0.3766 1\n O O35 1 0.8444 0.1712 0.1234 1\n O O36 1 0.1712 0.8444 0.6234 1\n O O37 1 0.1556 0.8288 0.8766 1\n O O38 1 0.6660 0.7522 0.2920 1\n O O39 1 0.2478 0.3340 0.2080 1\n O O40 1 0.3340 0.2478 0.7080 1\n O O41 1 0.7522 0.6660 0.7920 1\n O O42 1 0.2468 0.6397 0.4628 1\n O O43 1 0.3603 0.7532 0.0372 1\n O O44 1 0.7532 0.3603 0.5372 1\n O O45 1 0.6397 0.2468 0.9628 1\n O O46 1 0.6682 0.5265 0.4949 1\n O O47 1 0.4735 0.3318 0.0051 1\n O O48 1 0.3318 0.4735 0.5051 1\n O O49 1 0.5265 0.6682 0.9949 1\n", "output": "data_image0\n_chemical_formula_structural Pr4S6O40\n_chemical_formula_sum \"Pr4 S6 O40\"\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.8466 0.8063 0.3838 1.0000\n Pr Pr2 1.0000 0.1937 0.1534 0.1162 1.0000\n Pr Pr3 1.0000 0.9556 0.4612 0.8044 1.0000\n Pr Pr4 1.0000 0.8063 0.8466 0.8838 1.0000\n S S1 1.0000 0.2261 0.1673 0.4108 1.0000\n S S2 1.0000 0.8327 0.7739 0.0892 1.0000\n S S3 1.0000 0.8174 0.7496 0.6103 1.0000\n S S4 1.0000 0.1673 0.2261 0.9108 1.0000\n S S5 1.0000 0.3255 0.6745 0.2500 1.0000\n S S6 1.0000 0.6745 0.3255 0.7500 1.0000\n O O1 1.0000 0.1701 0.0734 0.7737 1.0000\n O O2 1.0000 0.9130 0.7734 0.0109 1.0000\n O O3 1.0000 0.7734 0.9130 0.5109 1.0000\n O O4 1.0000 0.0870 0.2266 0.9891 1.0000\n O O5 1.0000 0.0727 0.4141 0.4080 1.0000\n O O6 1.0000 0.5859 0.9273 0.0920 1.0000\n O O7 1.0000 0.8880 0.6187 0.6816 1.0000\n O O8 1.0000 0.4141 0.0727 0.9080 1.0000\n O O9 1.0000 0.1628 0.0667 0.3612 1.0000\n O O10 1.0000 0.9333 0.8372 0.1388 1.0000\n O O11 1.0000 0.8442 0.9342 0.6056 1.0000\n O O12 1.0000 0.0667 0.1628 0.8612 1.0000\n O O13 1.0000 0.4554 0.0981 0.3861 1.0000\n O O14 1.0000 0.9019 0.5446 0.1139 1.0000\n O O15 1.0000 0.5760 0.8522 0.6025 1.0000\n O O16 1.0000 0.0981 0.4554 0.8861 1.0000\n O O17 1.0000 0.4070 0.5001 0.1950 1.0000\n O O18 1.0000 0.4999 0.5930 0.3050 1.0000\n O O19 1.0000 0.5930 0.4999 0.8050 1.0000\n O O20 1.0000 0.2616 0.7841 0.7817 1.0000\n O O21 1.0000 0.1198 0.7219 0.2903 1.0000\n O O22 1.0000 0.2781 0.8802 0.2097 1.0000\n O O23 1.0000 0.5804 0.7496 0.8253 1.0000\n O O24 1.0000 0.7219 0.1198 0.7903 1.0000\n O O25 1.0000 0.8288 0.1556 0.3766 1.0000\n O O26 1.0000 0.8444 0.1712 0.1234 1.0000\n O O27 1.0000 0.1712 0.8444 0.6234 1.0000\n O O28 1.0000 0.1556 0.8288 0.8766 1.0000\n O O29 1.0000 0.6660 0.7522 0.2920 1.0000\n O O30 1.0000 0.2478 0.3340 0.2080 1.0000\n O O31 1.0000 0.3340 0.2478 0.7080 1.0000\n O O32 1.0000 0.7522 0.6660 0.7920 1.0000\n O O33 1.0000 0.4030 0.3154 0.6044 1.0000\n O O34 1.0000 0.3603 0.7532 0.0372 1.0000\n O O35 1.0000 0.7532 0.3603 0.5372 1.0000\n O O36 1.0000 0.6397 0.2468 0.9628 1.0000\n O O37 1.0000 0.6682 0.5265 0.4949 1.0000\n O O38 1.0000 0.4735 0.3318 0.0051 1.0000\n O O39 1.0000 0.3767 0.3314 0.6718 1.0000\n O O40 1.0000 0.5265 0.6682 0.9949 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8387bda6-eedc-40dd-bd67-6483f6857a0b", "mp_id": "mp-1196513", "action_prompt": "Rotate all surrounding atoms within 2.5970 angstrom of the center atom at index 45 by 179.7567 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ScGe2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGe2Ru\n_chemical_formula_sum 'Sc12 Ge24 Ru12'\n_cell_volume 799.4572\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.2409 0.8243 0.4501 1\n Sc Sc1 1 0.2409 0.1757 0.5499 1\n Sc Sc2 1 0.7591 0.3243 0.0499 1\n Sc Sc3 1 0.7591 0.6757 0.9501 1\n Sc Sc4 1 0.7591 0.1757 0.5499 1\n Sc Sc5 1 0.7591 0.8243 0.4501 1\n Sc Sc6 1 0.2409 0.6757 0.9501 1\n Sc Sc7 1 0.2409 0.3243 0.0499 1\n Sc Sc8 1 0.0000 0.8355 0.1784 1\n Sc Sc9 1 0.0000 0.1645 0.8216 1\n Sc Sc10 1 0.0000 0.3355 0.3216 1\n Sc Sc11 1 0.0000 0.6645 0.6784 1\n Ge Ge12 1 0.3449 0.8392 0.1802 1\n Ge Ge13 1 0.3449 0.1608 0.8198 1\n Ge Ge14 1 0.6551 0.3392 0.3198 1\n Ge Ge15 1 0.6551 0.6608 0.6802 1\n Ge Ge16 1 0.6551 0.1608 0.8198 1\n Ge Ge17 1 0.6551 0.8392 0.1802 1\n Ge Ge18 1 0.3449 0.6608 0.6802 1\n Ge Ge19 1 0.3449 0.3392 0.3198 1\n Ge Ge20 1 0.5000 0.5373 0.1171 1\n Ge Ge21 1 0.5000 0.4627 0.8829 1\n Ge Ge22 1 0.5000 0.0373 0.3829 1\n Ge Ge23 1 0.5000 0.9627 0.6171 1\n Ge Ge24 1 0.0000 0.5367 0.1175 1\n Ge Ge25 1 0.0000 0.4633 0.8825 1\n Ge Ge26 1 0.0000 0.0367 0.3825 1\n Ge Ge27 1 0.0000 0.9633 0.6175 1\n Ge Ge28 1 0.5000 0.6303 0.4045 1\n Ge Ge29 1 0.5000 0.3697 0.5955 1\n Ge Ge30 1 0.5000 0.1303 0.0955 1\n Ge Ge31 1 0.5000 0.8697 0.9045 1\n Ge Ge32 1 0.0000 0.6327 0.3983 1\n Ge Ge33 1 0.0000 0.3673 0.6017 1\n Ge Ge34 1 0.0000 0.1327 0.1017 1\n Ge Ge35 1 0.0000 0.8673 0.8983 1\n Ru Ru36 1 0.2492 0.5889 0.2382 1\n Ru Ru37 1 0.2492 0.4111 0.7618 1\n Ru Ru38 1 0.7508 0.0889 0.2618 1\n Ru Ru39 1 0.7508 0.9111 0.7382 1\n Ru Ru40 1 0.7508 0.4111 0.7618 1\n Ru Ru41 1 0.7508 0.5889 0.2382 1\n Ru Ru42 1 0.2492 0.9111 0.7382 1\n Ru Ru43 1 0.2492 0.0889 0.2618 1\n Ru Ru44 1 0.2463 0.5000 0.5000 1\n Ru Ru45 1 0.7537 0.0000 0.0000 1\n Ru Ru46 1 0.7537 0.5000 0.5000 1\n Ru Ru47 1 0.2463 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Sc12Ge24Ru12\n_chemical_formula_sum \"Sc12 Ge24 Ru12\"\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.2409 0.8243 0.4501 1.0000\n Sc Sc2 1.0000 0.2409 0.1757 0.5499 1.0000\n Sc Sc3 1.0000 0.7591 0.3243 0.0499 1.0000\n Sc Sc4 1.0000 0.7591 0.6757 0.9501 1.0000\n Sc Sc5 1.0000 0.7591 0.1757 0.5499 1.0000\n Sc Sc6 1.0000 0.7591 0.8243 0.4501 1.0000\n Sc Sc7 1.0000 0.2409 0.6757 0.9501 1.0000\n Sc Sc8 1.0000 0.2409 0.3243 0.0499 1.0000\n Sc Sc9 1.0000 0.0000 0.8355 0.1784 1.0000\n Sc Sc10 1.0000 0.0000 0.1645 0.8216 1.0000\n Sc Sc11 1.0000 0.0000 0.3355 0.3216 1.0000\n Sc Sc12 1.0000 0.0000 0.6645 0.6784 1.0000\n Ge Ge1 1.0000 0.3449 0.8392 0.1802 1.0000\n Ge Ge2 1.0000 0.3449 0.1608 0.8198 1.0000\n Ge Ge3 1.0000 0.6551 0.3392 0.3198 1.0000\n Ge Ge4 1.0000 0.6551 0.6608 0.6802 1.0000\n Ge Ge5 1.0000 0.8530 0.8396 0.8198 1.0000\n Ge Ge6 1.0000 0.8563 0.1612 0.1802 1.0000\n Ge Ge7 1.0000 0.3449 0.6608 0.6802 1.0000\n Ge Ge8 1.0000 0.3449 0.3392 0.3198 1.0000\n Ge Ge9 1.0000 0.5000 0.5373 0.1171 1.0000\n Ge Ge10 1.0000 0.5000 0.4627 0.8829 1.0000\n Ge Ge11 1.0000 0.5000 0.0373 0.3829 1.0000\n Ge Ge12 1.0000 0.5000 0.9627 0.6171 1.0000\n Ge Ge13 1.0000 0.0000 0.5367 0.1175 1.0000\n Ge Ge14 1.0000 0.0000 0.4633 0.8825 1.0000\n Ge Ge15 1.0000 0.0000 0.0367 0.3825 1.0000\n Ge Ge16 1.0000 0.0000 0.9633 0.6175 1.0000\n Ge Ge17 1.0000 0.5000 0.6303 0.4045 1.0000\n Ge Ge18 1.0000 0.5000 0.3697 0.5955 1.0000\n Ge Ge19 1.0000 0.5000 0.1303 0.0955 1.0000\n Ge Ge20 1.0000 0.5000 0.8697 0.9045 1.0000\n Ge Ge21 1.0000 0.0000 0.6327 0.3983 1.0000\n Ge Ge22 1.0000 0.0000 0.3673 0.6017 1.0000\n Ge Ge23 1.0000 0.5080 0.8701 0.1017 1.0000\n Ge Ge24 1.0000 0.5116 0.1355 0.8983 1.0000\n Ru Ru1 1.0000 0.2492 0.5889 0.2382 1.0000\n Ru Ru2 1.0000 0.2492 0.4111 0.7618 1.0000\n Ru Ru3 1.0000 0.7508 0.0889 0.2618 1.0000\n Ru Ru4 1.0000 0.7508 0.9111 0.7382 1.0000\n Ru Ru5 1.0000 0.7508 0.4111 0.7618 1.0000\n Ru Ru6 1.0000 0.7508 0.5889 0.2382 1.0000\n Ru Ru7 1.0000 0.2492 0.9111 0.7382 1.0000\n Ru Ru8 1.0000 0.2492 0.0889 0.2618 1.0000\n Ru Ru9 1.0000 0.2463 0.5000 0.5000 1.0000\n Ru Ru10 1.0000 0.7537 0.0000 0.0000 1.0000\n Ru Ru11 1.0000 0.7537 0.5000 0.5000 1.0000\n Ru Ru12 1.0000 0.2463 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ee89e510-eef8-4c95-991a-e7f83ffdac49", "mp_id": "mp-1196514", "action_prompt": "Rotate all surrounding atoms within 3.0006 angstrom of the center atom at index 22 by 242.4998 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KS3\n_chemical_formula_sum 'K8 S24'\n_cell_volume 903.0721\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8020 0.6382 0.0195 1\n K K1 1 0.3020 0.8618 0.5195 1\n K K2 1 0.1980 0.3618 0.9805 1\n K K3 1 0.6980 0.1382 0.4805 1\n K K4 1 0.7146 0.6149 0.4172 1\n K K5 1 0.2146 0.8851 0.9172 1\n K K6 1 0.2854 0.3851 0.5828 1\n K K7 1 0.7854 0.1149 0.0828 1\n S S8 1 0.7037 0.3742 0.9947 1\n S S9 1 0.2037 0.1258 0.4947 1\n S S10 1 0.2963 0.6258 0.0053 1\n S S11 1 0.7963 0.8742 0.5053 1\n S S12 1 0.6898 0.4174 0.1572 1\n S S13 1 0.1898 0.0826 0.6572 1\n S S14 1 0.3102 0.5826 0.8428 1\n S S15 1 0.8102 0.9174 0.3428 1\n S S16 1 0.8976 0.3259 0.2770 1\n S S17 1 0.3976 0.1741 0.7770 1\n S S18 1 0.1024 0.6741 0.7230 1\n S S19 1 0.6024 0.8259 0.2230 1\n S S20 1 0.2129 0.3861 0.2731 1\n S S21 1 0.7129 0.1139 0.7731 1\n S S22 1 0.7871 0.6139 0.7269 1\n S S23 1 0.2871 0.8861 0.2269 1\n S S24 1 0.2023 0.5551 0.2764 1\n S S25 1 0.7023 0.9449 0.7764 1\n S S26 1 0.7977 0.4449 0.7236 1\n S S27 1 0.2977 0.0551 0.2236 1\n S S28 1 0.2194 0.6109 0.4388 1\n S S29 1 0.7194 0.8891 0.9388 1\n S S30 1 0.7806 0.3891 0.5612 1\n S S31 1 0.2806 0.1109 0.0612 1\n", "output": "data_image0\n_chemical_formula_structural K8S24\n_chemical_formula_sum \"K8 S24\"\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8020 0.6382 0.0195 1.0000\n K K2 1.0000 0.3020 0.8618 0.5195 1.0000\n K K3 1.0000 0.1980 0.3618 0.9805 1.0000\n K K4 1.0000 0.6980 0.1382 0.4805 1.0000\n K K5 1.0000 0.7146 0.6149 0.4172 1.0000\n K K6 1.0000 0.2146 0.8851 0.9172 1.0000\n K K7 1.0000 0.2854 0.3851 0.5828 1.0000\n K K8 1.0000 0.7854 0.1149 0.0828 1.0000\n S S1 1.0000 0.7037 0.3742 0.9947 1.0000\n S S2 1.0000 0.2037 0.1258 0.4947 1.0000\n S S3 1.0000 0.2963 0.6258 0.0053 1.0000\n S S4 1.0000 0.7963 0.8742 0.5053 1.0000\n S S5 1.0000 0.6898 0.4174 0.1572 1.0000\n S S6 1.0000 0.1898 0.0826 0.6572 1.0000\n S S7 1.0000 0.3102 0.5826 0.8428 1.0000\n S S8 1.0000 0.8102 0.9174 0.3428 1.0000\n S S9 1.0000 0.8976 0.3259 0.2770 1.0000\n S S10 1.0000 0.3976 0.1741 0.7770 1.0000\n S S11 1.0000 0.9503 0.6741 0.3903 1.0000\n S S12 1.0000 0.6024 0.8259 0.2230 1.0000\n S S13 1.0000 0.2129 0.3861 0.2731 1.0000\n S S14 1.0000 0.7129 0.1139 0.7731 1.0000\n S S15 1.0000 0.7871 0.6139 0.7269 1.0000\n S S16 1.0000 0.2871 0.8861 0.2269 1.0000\n S S17 1.0000 0.2023 0.5551 0.2764 1.0000\n S S18 1.0000 0.7023 0.9449 0.7764 1.0000\n S S19 1.0000 0.7904 0.4449 0.7344 1.0000\n S S20 1.0000 0.2977 0.0551 0.2236 1.0000\n S S21 1.0000 0.2194 0.6109 0.4388 1.0000\n S S22 1.0000 0.7194 0.8891 0.9388 1.0000\n S S23 1.0000 0.7806 0.3891 0.5612 1.0000\n S S24 1.0000 0.2806 0.1109 0.0612 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "190601ef-ce24-405e-9b6f-b1a7d3bc71ef", "mp_id": "mp-1197108", "action_prompt": "Rotate all surrounding atoms within 3.7083 angstrom of the center atom at index 60 by 311.1892 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2Cd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cd(BH4)4\n_chemical_formula_sum 'K8 Cd4 B16 H64'\n_cell_volume 1115.6360\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7461 0.8872 0.9920 1\n K K1 1 0.2461 0.6128 0.4920 1\n K K2 1 0.2539 0.1128 0.0080 1\n K K3 1 0.7539 0.3872 0.5080 1\n K K4 1 0.2056 0.0770 0.3381 1\n K K5 1 0.7056 0.4230 0.8381 1\n K K6 1 0.7944 0.9230 0.6619 1\n K K7 1 0.2944 0.5770 0.1619 1\n Cd Cd8 1 0.7961 0.3415 0.1858 1\n Cd Cd9 1 0.2961 0.1585 0.6858 1\n Cd Cd10 1 0.2039 0.6585 0.8142 1\n Cd Cd11 1 0.7039 0.8415 0.3142 1\n B B12 1 0.4827 0.8962 0.1594 1\n B B13 1 0.9827 0.6038 0.6594 1\n B B14 1 0.5173 0.1038 0.8406 1\n B B15 1 0.0173 0.3962 0.3406 1\n B B16 1 0.2577 0.9692 0.5665 1\n B B17 1 0.7577 0.5308 0.0665 1\n B B18 1 0.7423 0.0308 0.4335 1\n B B19 1 0.2423 0.4692 0.9335 1\n B B20 1 0.9876 0.1968 0.7192 1\n B B21 1 0.4876 0.3032 0.2192 1\n B B22 1 0.0124 0.8032 0.2808 1\n B B23 1 0.5124 0.6968 0.7808 1\n B B24 1 0.0730 0.8413 0.9105 1\n B B25 1 0.5730 0.6587 0.4105 1\n B B26 1 0.9270 0.1587 0.0895 1\n B B27 1 0.4270 0.3413 0.5895 1\n H H28 1 0.3735 0.9756 0.1706 1\n H H29 1 0.8735 0.5244 0.6706 1\n H H30 1 0.6265 0.0244 0.8294 1\n H H31 1 0.1265 0.4756 0.3294 1\n H H32 1 0.4659 0.8107 0.2204 1\n H H33 1 0.9659 0.6893 0.7204 1\n H H34 1 0.5341 0.1893 0.7796 1\n H H35 1 0.0341 0.3107 0.2796 1\n H H36 1 0.4624 0.8450 0.0792 1\n H H37 1 0.9624 0.6550 0.5792 1\n H H38 1 0.5376 0.1550 0.9208 1\n H H39 1 0.0376 0.3450 0.4208 1\n H H40 1 0.6244 0.9510 0.1727 1\n H H41 1 0.1244 0.5490 0.6727 1\n H H42 1 0.3756 0.0490 0.8273 1\n H H43 1 0.8756 0.4510 0.3273 1\n H H44 1 0.3488 0.9041 0.5210 1\n H H45 1 0.8488 0.5959 0.0210 1\n H H46 1 0.6512 0.0959 0.4790 1\n H H47 1 0.1512 0.4041 0.9790 1\n H H48 1 0.3463 0.9760 0.6500 1\n H H49 1 0.8463 0.5240 0.1500 1\n H H50 1 0.6537 0.0240 0.3500 1\n H H51 1 0.1537 0.4760 0.8500 1\n H H52 1 0.2334 0.0743 0.5263 1\n H H53 1 0.7334 0.4257 0.0263 1\n H H54 1 0.7666 0.9257 0.4737 1\n H H55 1 0.2666 0.5743 0.9737 1\n H H56 1 0.1202 0.9202 0.5758 1\n H H57 1 0.6202 0.5798 0.0758 1\n H H58 1 0.8798 0.0798 0.4242 1\n H H59 1 0.3798 0.4202 0.9242 1\n H H60 1 0.1185 0.2370 0.7733 1\n H H61 1 0.6185 0.2630 0.2733 1\n H H62 1 0.8815 0.7630 0.2267 1\n H H63 1 0.3815 0.7370 0.7267 1\n H H64 1 0.0159 0.1515 0.6397 1\n H H65 1 0.5159 0.3485 0.1397 1\n H H66 1 0.9841 0.8485 0.3603 1\n H H67 1 0.4841 0.6515 0.8603 1\n H H68 1 0.9226 0.1169 0.7656 1\n H H69 1 0.4226 0.3831 0.2656 1\n H H70 1 0.0774 0.8831 0.2344 1\n H H71 1 0.5774 0.6169 0.7344 1\n H H72 1 0.8966 0.2909 0.6995 1\n H H73 1 0.3966 0.2091 0.1995 1\n H H74 1 0.1034 0.7091 0.3005 1\n H H75 1 0.6034 0.7909 0.8005 1\n H H76 1 0.9878 0.9311 0.8727 1\n H H77 1 0.4878 0.5689 0.3727 1\n H H78 1 0.0122 0.0689 0.1273 1\n H H79 1 0.5122 0.4311 0.6273 1\n H H80 1 0.1209 0.8570 0.9979 1\n H H81 1 0.6209 0.6430 0.4979 1\n H H82 1 0.8791 0.1430 0.0021 1\n H H83 1 0.3791 0.3570 0.5021 1\n H H84 1 0.9856 0.7431 0.9002 1\n H H85 1 0.4856 0.7569 0.4002 1\n H H86 1 0.0144 0.2569 0.0998 1\n H H87 1 0.5144 0.2431 0.5998 1\n H H88 1 0.2062 0.8400 0.8703 1\n H H89 1 0.7062 0.6600 0.3703 1\n H H90 1 0.7938 0.1600 0.1297 1\n H H91 1 0.2938 0.3400 0.6297 1\n", "output": "data_image0\n_chemical_formula_structural K8Cd4B16H64\n_chemical_formula_sum \"K8 Cd4 B16 H64\"\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7461 0.8872 0.9920 1.0000\n K K2 1.0000 0.2461 0.6128 0.4920 1.0000\n K K3 1.0000 0.2452 0.1128 0.4103 1.0000\n K K4 1.0000 0.7539 0.3872 0.5080 1.0000\n K K5 1.0000 0.2056 0.0770 0.3381 1.0000\n K K6 1.0000 0.7056 0.4230 0.8381 1.0000\n K K7 1.0000 0.7944 0.9230 0.6619 1.0000\n K K8 1.0000 0.2944 0.5770 0.1619 1.0000\n Cd Cd1 1.0000 0.7961 0.3415 0.1858 1.0000\n Cd Cd2 1.0000 0.3716 0.1585 0.8019 1.0000\n Cd Cd3 1.0000 0.2039 0.6585 0.8142 1.0000\n Cd Cd4 1.0000 0.7039 0.8415 0.3142 1.0000\n B B1 1.0000 0.4827 0.8962 0.1594 1.0000\n B B2 1.0000 0.9827 0.6038 0.6594 1.0000\n B B3 1.0000 0.3343 0.1038 0.9828 1.0000\n B B4 1.0000 0.0173 0.3962 0.3406 1.0000\n B B5 1.0000 0.2577 0.9692 0.5665 1.0000\n B B6 1.0000 0.7577 0.5308 0.0665 1.0000\n B B7 1.0000 0.7423 0.0308 0.4335 1.0000\n B B8 1.0000 0.9993 0.4692 0.9151 1.0000\n B B9 1.0000 0.8568 0.1968 0.1193 1.0000\n B B10 1.0000 0.4876 0.3032 0.2192 1.0000\n B B11 1.0000 0.0124 0.8032 0.2808 1.0000\n B B12 1.0000 0.5124 0.6968 0.7808 1.0000\n B B13 1.0000 0.0730 0.8413 0.9105 1.0000\n B B14 1.0000 0.5730 0.6587 0.4105 1.0000\n B B15 1.0000 0.9270 0.1587 0.0895 1.0000\n B B16 1.0000 0.4270 0.3413 0.5895 1.0000\n H H1 1.0000 0.3735 0.9756 0.1706 1.0000\n H H2 1.0000 0.8735 0.5244 0.6706 1.0000\n H H3 1.0000 0.6265 0.0244 0.8294 1.0000\n H H4 1.0000 0.1265 0.4756 0.3294 1.0000\n H H5 1.0000 0.4659 0.8107 0.2204 1.0000\n H H6 1.0000 0.9659 0.6893 0.7204 1.0000\n H H7 1.0000 0.4286 0.1893 0.9565 1.0000\n H H8 1.0000 0.0341 0.3107 0.2796 1.0000\n H H9 1.0000 0.4624 0.8450 0.0792 1.0000\n H H10 1.0000 0.9624 0.6550 0.5792 1.0000\n H H11 1.0000 0.2426 0.1550 0.0358 1.0000\n H H12 1.0000 0.0376 0.3450 0.4208 1.0000\n H H13 1.0000 0.6244 0.9510 0.1727 1.0000\n H H14 1.0000 0.2575 0.5490 0.7204 1.0000\n H H15 1.0000 0.2434 0.0490 0.9142 1.0000\n H H16 1.0000 0.8756 0.4510 0.3273 1.0000\n H H17 1.0000 0.3488 0.9041 0.5210 1.0000\n H H18 1.0000 0.8488 0.5959 0.0210 1.0000\n H H19 1.0000 0.6512 0.0959 0.4790 1.0000\n H H20 1.0000 0.8687 0.4041 0.9008 1.0000\n H H21 1.0000 0.3463 0.9760 0.6500 1.0000\n H H22 1.0000 0.8463 0.5240 0.1500 1.0000\n H H23 1.0000 0.6537 0.0240 0.3500 1.0000\n H H24 1.0000 0.0430 0.4760 0.8308 1.0000\n H H25 1.0000 0.2334 0.0743 0.5263 1.0000\n H H26 1.0000 0.7334 0.4257 0.0263 1.0000\n H H27 1.0000 0.7666 0.9257 0.4737 1.0000\n H H28 1.0000 0.2666 0.5743 0.9737 1.0000\n H H29 1.0000 0.1202 0.9202 0.5758 1.0000\n H H30 1.0000 0.6202 0.5798 0.0758 1.0000\n H H31 1.0000 0.8798 0.0798 0.4242 1.0000\n H H32 1.0000 0.1171 0.4202 0.9694 1.0000\n H H33 1.0000 0.1185 0.2370 0.7733 1.0000\n H H34 1.0000 0.6185 0.2630 0.2733 1.0000\n H H35 1.0000 0.8815 0.7630 0.2267 1.0000\n H H36 1.0000 0.3815 0.7370 0.7267 1.0000\n H H37 1.0000 0.2186 0.1515 0.6553 1.0000\n H H38 1.0000 0.5159 0.3485 0.1397 1.0000\n H H39 1.0000 0.9841 0.8485 0.3603 1.0000\n H H40 1.0000 0.4841 0.6515 0.8603 1.0000\n H H41 1.0000 0.7449 0.1169 0.1167 1.0000\n H H42 1.0000 0.4226 0.3831 0.2656 1.0000\n H H43 1.0000 0.0774 0.8831 0.2344 1.0000\n H H44 1.0000 0.5774 0.6169 0.7344 1.0000\n H H45 1.0000 0.8135 0.2909 0.0691 1.0000\n H H46 1.0000 0.3966 0.2091 0.1995 1.0000\n H H47 1.0000 0.1034 0.7091 0.3005 1.0000\n H H48 1.0000 0.6034 0.7909 0.8005 1.0000\n H H49 1.0000 0.6519 0.9311 0.2039 1.0000\n H H50 1.0000 0.4878 0.5689 0.3727 1.0000\n H H51 1.0000 0.0122 0.0689 0.1273 1.0000\n H H52 1.0000 0.5122 0.4311 0.6273 1.0000\n H H53 1.0000 0.1209 0.8570 0.9979 1.0000\n H H54 1.0000 0.6209 0.6430 0.4979 1.0000\n H H55 1.0000 0.8791 0.1430 0.0021 1.0000\n H H56 1.0000 0.3791 0.3570 0.5021 1.0000\n H H57 1.0000 0.9856 0.7431 0.9002 1.0000\n H H58 1.0000 0.4856 0.7569 0.4002 1.0000\n H H59 1.0000 0.0144 0.2569 0.0998 1.0000\n H H60 1.0000 0.5144 0.2431 0.5998 1.0000\n H H61 1.0000 0.2062 0.8400 0.8703 1.0000\n H H62 1.0000 0.7062 0.6600 0.3703 1.0000\n H H63 1.0000 0.7938 0.1600 0.1297 1.0000\n H H64 1.0000 0.4448 0.3400 0.7700 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fedbc89f-0101-4b7c-8229-9e42ec1f117e", "mp_id": "mp-1197227", "action_prompt": "Rotate all surrounding atoms within 2.5206 angstrom of the center atom at index 3 by 121.5074 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni19B10\n_chemical_formula_sum 'Dy3 Ni19 B10'\n_cell_volume 327.9035\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.6254 0.6254 0.6144 1\n Dy Dy2 1 0.3746 0.3746 0.3856 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6221 0.6221 0.1270 1\n Ni Ni5 1 0.3779 0.3779 0.8730 1\n Ni Ni6 1 0.1629 0.1629 0.2968 1\n Ni Ni7 1 0.8371 0.8371 0.7032 1\n Ni Ni8 1 0.1821 0.1821 0.7288 1\n Ni Ni9 1 0.8179 0.8179 0.2712 1\n Ni Ni10 1 0.4826 0.9549 0.3021 1\n Ni Ni11 1 0.9549 0.4826 0.3021 1\n Ni Ni12 1 0.5174 0.0451 0.6979 1\n Ni Ni13 1 0.0451 0.5174 0.6979 1\n Ni Ni14 1 0.1221 0.6228 0.0738 1\n Ni Ni15 1 0.6228 0.1221 0.0738 1\n Ni Ni16 1 0.8779 0.3772 0.9262 1\n Ni Ni17 1 0.3772 0.8779 0.9262 1\n Ni Ni18 1 0.7707 0.2889 0.3012 1\n Ni Ni19 1 0.2889 0.7707 0.3012 1\n Ni Ni20 1 0.2293 0.7111 0.6988 1\n Ni Ni21 1 0.7111 0.2293 0.6988 1\n B B22 1 0.3836 0.6164 0.0000 1\n B B23 1 0.6164 0.3836 0.0000 1\n B B24 1 0.6509 0.8572 0.9744 1\n B B25 1 0.8572 0.6509 0.9744 1\n B B26 1 0.3491 0.1428 0.0256 1\n B B27 1 0.1428 0.3491 0.0256 1\n B B28 1 0.9352 0.3006 0.5692 1\n B B29 1 0.3006 0.9352 0.5692 1\n B B30 1 0.0648 0.6994 0.4308 1\n B B31 1 0.6994 0.0648 0.4308 1\n", "output": "data_image0\n_chemical_formula_structural Dy3Ni19B10\n_chemical_formula_sum \"Dy3 Ni19 B10\"\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Dy Dy2 1.0000 0.6254 0.6254 0.6144 1.0000\n Dy Dy3 1.0000 0.3746 0.3746 0.3856 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6221 0.6221 0.1270 1.0000\n Ni Ni3 1.0000 0.3779 0.3779 0.8730 1.0000\n Ni Ni4 1.0000 0.1246 0.7113 0.2968 1.0000\n Ni Ni5 1.0000 0.6374 0.4814 0.7032 1.0000\n Ni Ni6 1.0000 0.1821 0.1821 0.7288 1.0000\n Ni Ni7 1.0000 0.8179 0.8179 0.2712 1.0000\n Ni Ni8 1.0000 0.4826 0.9549 0.3021 1.0000\n Ni Ni9 1.0000 0.9549 0.4826 0.3021 1.0000\n Ni Ni10 1.0000 0.5174 0.0451 0.6979 1.0000\n Ni Ni11 1.0000 0.0451 0.5174 0.6979 1.0000\n Ni Ni12 1.0000 0.1221 0.6228 0.0738 1.0000\n Ni Ni13 1.0000 0.6228 0.1221 0.0738 1.0000\n Ni Ni14 1.0000 0.8779 0.3772 0.9262 1.0000\n Ni Ni15 1.0000 0.3772 0.8779 0.9262 1.0000\n Ni Ni16 1.0000 0.7707 0.2889 0.3012 1.0000\n Ni Ni17 1.0000 0.2889 0.7707 0.3012 1.0000\n Ni Ni18 1.0000 0.2293 0.7111 0.6988 1.0000\n Ni Ni19 1.0000 0.7111 0.2293 0.6988 1.0000\n B B1 1.0000 0.3836 0.6164 0.0000 1.0000\n B B2 1.0000 0.6164 0.3836 0.0000 1.0000\n B B3 1.0000 0.6509 0.8572 0.9744 1.0000\n B B4 1.0000 0.8572 0.6509 0.9744 1.0000\n B B5 1.0000 0.3491 0.1428 0.0256 1.0000\n B B6 1.0000 0.1428 0.3491 0.0256 1.0000\n B B7 1.0000 0.1254 0.8676 0.5692 1.0000\n B B8 1.0000 0.8161 0.8950 0.5692 1.0000\n B B9 1.0000 0.6367 0.3252 0.4308 1.0000\n B B10 1.0000 0.9460 0.2977 0.4308 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c440ff7d-310a-4edb-b03c-a2b70a15accd", "mp_id": "mp-1197238", "action_prompt": "Rotate all surrounding atoms within 2.9319 angstrom of the center atom at index 13 by 88.2988 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_PrC2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrC2ClO7\n_chemical_formula_sum 'Pr4 C8 Cl4 O28'\n_cell_volume 767.9489\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.6135 0.3273 0.1561 1\n Pr Pr1 1 0.8865 0.3273 0.6561 1\n Pr Pr2 1 0.3865 0.6727 0.8439 1\n Pr Pr3 1 0.1135 0.6727 0.3439 1\n C C4 1 0.5324 0.8965 0.0464 1\n C C5 1 0.9676 0.8965 0.5464 1\n C C6 1 0.4676 0.1035 0.9536 1\n C C7 1 0.0324 0.1035 0.4536 1\n C C8 1 0.5842 0.7946 0.5567 1\n C C9 1 0.9158 0.7946 0.0567 1\n C C10 1 0.4158 0.2054 0.4433 1\n C C11 1 0.0842 0.2054 0.9433 1\n Cl Cl12 1 0.8019 0.1784 0.1569 1\n Cl Cl13 1 0.6981 0.1784 0.6569 1\n Cl Cl14 1 0.1981 0.8216 0.8431 1\n Cl Cl15 1 0.3019 0.8216 0.3431 1\n O O16 1 0.5227 0.7039 0.0208 1\n O O17 1 0.9773 0.7039 0.5208 1\n O O18 1 0.4773 0.2961 0.9792 1\n O O19 1 0.0227 0.2961 0.4792 1\n O O20 1 0.6049 0.9243 0.4373 1\n O O21 1 0.8951 0.9243 0.9373 1\n O O22 1 0.3951 0.0757 0.5627 1\n O O23 1 0.1049 0.0757 0.0627 1\n O O24 1 0.5882 0.9295 0.1382 1\n O O25 1 0.9118 0.9295 0.6382 1\n O O26 1 0.4118 0.0705 0.8618 1\n O O27 1 0.0882 0.0705 0.3618 1\n O O28 1 0.4441 0.3266 0.3253 1\n O O29 1 0.0559 0.3266 0.8253 1\n O O30 1 0.5559 0.6734 0.6747 1\n O O31 1 0.9441 0.6734 0.1747 1\n O O32 1 0.7111 0.3922 0.9341 1\n O O33 1 0.7889 0.3922 0.4341 1\n O O34 1 0.2889 0.6078 0.0659 1\n O O35 1 0.2111 0.6078 0.5659 1\n O O36 1 0.7415 0.5922 0.0891 1\n O O37 1 0.7585 0.5922 0.5891 1\n O O38 1 0.2585 0.4078 0.9109 1\n O O39 1 0.2415 0.4078 0.4109 1\n O O40 1 0.6551 0.4633 0.3520 1\n O O41 1 0.8449 0.4633 0.8520 1\n O O42 1 0.3449 0.5367 0.6480 1\n O O43 1 0.1551 0.5367 0.1480 1\n", "output": "data_image0\n_chemical_formula_structural Pr4C8Cl4O28\n_chemical_formula_sum \"Pr4 C8 Cl4 O28\"\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.6135 0.3273 0.1561 1.0000\n Pr Pr2 1.0000 0.7675 0.7457 0.6561 1.0000\n Pr Pr3 1.0000 0.3865 0.6727 0.8439 1.0000\n Pr Pr4 1.0000 0.1135 0.6727 0.3439 1.0000\n C C1 1.0000 0.5324 0.8965 0.0464 1.0000\n C C2 1.0000 0.9676 0.8965 0.5464 1.0000\n C C3 1.0000 0.4676 0.1035 0.9536 1.0000\n C C4 1.0000 0.0324 0.1035 0.4536 1.0000\n C C5 1.0000 0.5842 0.7946 0.5567 1.0000\n C C6 1.0000 0.9158 0.7946 0.0567 1.0000\n C C7 1.0000 0.4158 0.2054 0.4433 1.0000\n C C8 1.0000 0.0842 0.2054 0.9433 1.0000\n Cl Cl1 1.0000 0.8019 0.1784 0.1569 1.0000\n Cl Cl2 1.0000 0.6981 0.1784 0.6569 1.0000\n Cl Cl3 1.0000 0.1981 0.8216 0.8431 1.0000\n Cl Cl4 1.0000 0.3019 0.8216 0.3431 1.0000\n O O1 1.0000 0.5227 0.7039 0.0208 1.0000\n O O2 1.0000 0.9773 0.7039 0.5208 1.0000\n O O3 1.0000 0.4773 0.2961 0.9792 1.0000\n O O4 1.0000 0.0227 0.2961 0.4792 1.0000\n O O5 1.0000 0.6049 0.9243 0.4373 1.0000\n O O6 1.0000 0.8951 0.9243 0.9373 1.0000\n O O7 1.0000 0.3951 0.0757 0.5627 1.0000\n O O8 1.0000 0.1049 0.0757 0.0627 1.0000\n O O9 1.0000 0.5882 0.9295 0.1382 1.0000\n O O10 1.0000 0.9118 0.9295 0.6382 1.0000\n O O11 1.0000 0.4118 0.0705 0.8618 1.0000\n O O12 1.0000 0.0882 0.0705 0.3618 1.0000\n O O13 1.0000 0.4441 0.3266 0.3253 1.0000\n O O14 1.0000 0.0559 0.3266 0.8253 1.0000\n O O15 1.0000 0.5559 0.6734 0.6747 1.0000\n O O16 1.0000 0.9441 0.6734 0.1747 1.0000\n O O17 1.0000 0.7111 0.3922 0.9341 1.0000\n O O18 1.0000 0.7390 0.0951 0.4341 1.0000\n O O19 1.0000 0.2889 0.6078 0.0659 1.0000\n O O20 1.0000 0.2111 0.6078 0.5659 1.0000\n O O21 1.0000 0.7415 0.5922 0.0891 1.0000\n O O22 1.0000 0.8616 0.0873 0.5891 1.0000\n O O23 1.0000 0.2585 0.4078 0.9109 1.0000\n O O24 1.0000 0.2415 0.4078 0.4109 1.0000\n O O25 1.0000 0.7457 0.4526 0.3520 1.0000\n O O26 1.0000 0.8449 0.4633 0.8520 1.0000\n O O27 1.0000 0.3449 0.5367 0.6480 1.0000\n O O28 1.0000 0.1551 0.5367 0.1480 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "799f13db-edfa-4f7e-b18e-625f0a55b04e", "mp_id": "mp-1197636", "action_prompt": "Rotate all surrounding atoms within 2.3238 angstrom of the center atom at index 15 by 54.4244 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_B6P2H14N2O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6P2H14N2O19\n_chemical_formula_sum 'B6 P2 H14 N2 O19'\n_cell_volume 467.1754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0855 0.7321 0.2632 1\n B B1 1 0.9145 0.2679 0.7368 1\n B B2 1 0.8077 0.7011 0.4755 1\n B B3 1 0.1923 0.2989 0.5245 1\n B B4 1 0.7932 0.9352 0.3556 1\n B B5 1 0.2068 0.0648 0.6444 1\n P P6 1 0.6462 0.6819 0.1250 1\n P P7 1 0.3538 0.3181 0.8750 1\n H H8 1 0.2025 0.2513 0.1255 1\n H H9 1 0.7975 0.7487 0.8745 1\n H H10 1 0.1912 0.4787 0.4062 1\n H H11 1 0.8088 0.5213 0.5938 1\n H H12 1 0.9127 0.3674 0.1820 1\n H H13 1 0.0873 0.6326 0.8180 1\n H H14 1 0.4341 0.8914 0.5792 1\n H H15 1 0.5659 0.1086 0.4208 1\n H H16 1 0.9474 0.1985 0.2502 1\n H H17 1 0.0526 0.8015 0.7498 1\n H H18 1 0.1914 0.3106 0.2680 1\n H H19 1 0.8086 0.6894 0.7320 1\n H H20 1 0.6893 0.4984 0.0224 1\n H H21 1 0.3107 0.5016 0.9776 1\n N N22 1 0.0662 0.2813 0.2063 1\n N N23 1 0.9338 0.7187 0.7937 1\n O O24 1 0.4185 0.7081 0.2393 1\n O O25 1 0.5815 0.2919 0.7607 1\n O O26 1 0.6307 0.5136 0.1086 1\n O O27 1 0.3693 0.4864 0.8914 1\n O O28 1 0.9638 0.6733 0.1648 1\n O O29 1 0.0362 0.3267 0.8352 1\n O O30 1 0.5982 0.7714 0.0058 1\n O O31 1 0.4018 0.2286 0.9942 1\n O O32 1 0.9857 0.8819 0.2645 1\n O O33 1 0.0143 0.1181 0.7355 1\n O O34 1 0.0054 0.6464 0.3844 1\n O O35 1 0.9946 0.3536 0.6156 1\n O O36 1 0.2802 0.3765 0.4142 1\n O O37 1 0.7198 0.6235 0.5858 1\n O O38 1 0.2956 0.9210 0.6516 1\n O O39 1 0.7044 0.0790 0.3484 1\n O O40 1 0.6900 0.8452 0.4616 1\n O O41 1 0.3100 0.1548 0.5384 1\n O O42 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural B6P2H14N2O19\n_chemical_formula_sum \"B6 P2 H14 N2 O19\"\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.0855 0.7321 0.2632 1.0000\n B B2 1.0000 0.9145 0.2679 0.7368 1.0000\n B B3 1.0000 0.8077 0.7011 0.4755 1.0000\n B B4 1.0000 0.1923 0.2989 0.5245 1.0000\n B B5 1.0000 0.0717 0.6125 0.8039 1.0000\n B B6 1.0000 0.2068 0.0648 0.6444 1.0000\n P P1 1.0000 0.6462 0.6819 0.1250 1.0000\n P P2 1.0000 0.3538 0.3181 0.8750 1.0000\n H H1 1.0000 0.2025 0.2513 0.1255 1.0000\n H H2 1.0000 0.7975 0.7487 0.8745 1.0000\n H H3 1.0000 0.1912 0.4787 0.4062 1.0000\n H H4 1.0000 0.8088 0.5213 0.5938 1.0000\n H H5 1.0000 0.9127 0.3674 0.1820 1.0000\n H H6 1.0000 0.0873 0.6326 0.8180 1.0000\n H H7 1.0000 0.4341 0.8914 0.5792 1.0000\n H H8 1.0000 0.5659 0.1086 0.4208 1.0000\n H H9 1.0000 0.9474 0.1985 0.2502 1.0000\n H H10 1.0000 0.0526 0.8015 0.7498 1.0000\n H H11 1.0000 0.1914 0.3106 0.2680 1.0000\n H H12 1.0000 0.8086 0.6894 0.7320 1.0000\n H H13 1.0000 0.6893 0.4984 0.0224 1.0000\n H H14 1.0000 0.3107 0.5016 0.9776 1.0000\n N N1 1.0000 0.0662 0.2813 0.2063 1.0000\n N N2 1.0000 0.9338 0.7187 0.7937 1.0000\n O O1 1.0000 0.4185 0.7081 0.2393 1.0000\n O O2 1.0000 0.5815 0.2919 0.7607 1.0000\n O O3 1.0000 0.6307 0.5136 0.1086 1.0000\n O O4 1.0000 0.3693 0.4864 0.8914 1.0000\n O O5 1.0000 0.9638 0.6733 0.1648 1.0000\n O O6 1.0000 0.0362 0.3267 0.8352 1.0000\n O O7 1.0000 0.5982 0.7714 0.0058 1.0000\n O O8 1.0000 0.4018 0.2286 0.9942 1.0000\n O O9 1.0000 0.9857 0.8819 0.2645 1.0000\n O O10 1.0000 0.0143 0.1181 0.7355 1.0000\n O O11 1.0000 0.0054 0.6464 0.3844 1.0000\n O O12 1.0000 0.9946 0.3536 0.6156 1.0000\n O O13 1.0000 0.2802 0.3765 0.4142 1.0000\n O O14 1.0000 0.7198 0.6235 0.5858 1.0000\n O O15 1.0000 0.2956 0.9210 0.6516 1.0000\n O O16 1.0000 0.7013 0.0197 0.4071 1.0000\n O O17 1.0000 0.6900 0.8452 0.4616 1.0000\n O O18 1.0000 0.3144 0.2517 0.4445 1.0000\n O O19 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f57e4478-f393-433f-81e8-4d703aacead2", "mp_id": "mp-1197877", "action_prompt": "Rotate all surrounding atoms within 3.2401 angstrom of the center atom at index 23 by 81.8068 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La5Rh4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Rh4\n_chemical_formula_sum 'La20 Rh16'\n_cell_volume 911.1585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3394 0.8354 0.8780 1\n La La1 1 0.8394 0.6646 0.6220 1\n La La2 1 0.6606 0.1646 0.3780 1\n La La3 1 0.1606 0.3354 0.1220 1\n La La4 1 0.6606 0.1646 0.1220 1\n La La5 1 0.1606 0.3354 0.3780 1\n La La6 1 0.3394 0.8354 0.6220 1\n La La7 1 0.8394 0.6646 0.8780 1\n La La8 1 0.4961 0.3180 0.9095 1\n La La9 1 0.9961 0.1820 0.5905 1\n La La10 1 0.5039 0.6820 0.4095 1\n La La11 1 0.0039 0.8180 0.0905 1\n La La12 1 0.5039 0.6820 0.0905 1\n La La13 1 0.0039 0.8180 0.4095 1\n La La14 1 0.4961 0.3180 0.5905 1\n La La15 1 0.9961 0.1820 0.9095 1\n La La16 1 0.1856 0.4756 0.7500 1\n La La17 1 0.6856 0.0244 0.7500 1\n La La18 1 0.8144 0.5244 0.2500 1\n La La19 1 0.3144 0.9756 0.2500 1\n Rh Rh20 1 0.3125 0.0292 0.0412 1\n Rh Rh21 1 0.8125 0.4708 0.4588 1\n Rh Rh22 1 0.6875 0.9708 0.5412 1\n Rh Rh23 1 0.1875 0.5292 0.9588 1\n Rh Rh24 1 0.6875 0.9708 0.9588 1\n Rh Rh25 1 0.1875 0.5292 0.5412 1\n Rh Rh26 1 0.3125 0.0292 0.4588 1\n Rh Rh27 1 0.8125 0.4708 0.0412 1\n Rh Rh28 1 0.5302 0.6103 0.7500 1\n Rh Rh29 1 0.0302 0.8897 0.7500 1\n Rh Rh30 1 0.4698 0.3897 0.2500 1\n Rh Rh31 1 0.9698 0.1103 0.2500 1\n Rh Rh32 1 0.3011 0.1386 0.7500 1\n Rh Rh33 1 0.8011 0.3614 0.7500 1\n Rh Rh34 1 0.6989 0.8614 0.2500 1\n Rh Rh35 1 0.1989 0.6386 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural La20Rh16\n_chemical_formula_sum \"La20 Rh16\"\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3394 0.7327 0.0991 1.0000\n La La2 1.0000 0.8394 0.6646 0.6220 1.0000\n La La3 1.0000 0.6606 0.1646 0.3780 1.0000\n La La4 1.0000 0.1606 0.1558 0.7436 1.0000\n La La5 1.0000 0.6606 0.1646 0.1220 1.0000\n La La6 1.0000 0.1606 0.3354 0.3780 1.0000\n La La7 1.0000 0.3394 0.8354 0.6220 1.0000\n La La8 1.0000 0.8394 0.7084 0.0144 1.0000\n La La9 1.0000 0.4961 0.5967 0.8471 1.0000\n La La10 1.0000 0.9961 0.1820 0.5905 1.0000\n La La11 1.0000 0.5039 0.6820 0.4095 1.0000\n La La12 1.0000 0.0039 0.8180 0.0905 1.0000\n La La13 1.0000 0.5039 0.6820 0.0905 1.0000\n La La14 1.0000 0.0039 0.8180 0.4095 1.0000\n La La15 1.0000 0.4961 0.3180 0.5905 1.0000\n La La16 1.0000 0.9961 0.5774 0.7797 1.0000\n La La17 1.0000 0.1856 0.4756 0.7500 1.0000\n La La18 1.0000 0.6856 0.0244 0.7500 1.0000\n La La19 1.0000 0.8144 0.5244 0.2500 1.0000\n La La20 1.0000 0.3144 0.9756 0.2500 1.0000\n Rh Rh1 1.0000 0.3125 0.0292 0.0412 1.0000\n Rh Rh2 1.0000 0.8125 0.4708 0.4588 1.0000\n Rh Rh3 1.0000 0.6875 0.9708 0.5412 1.0000\n Rh Rh4 1.0000 0.1875 0.5292 0.9588 1.0000\n Rh Rh5 1.0000 0.6875 0.9708 0.9588 1.0000\n Rh Rh6 1.0000 0.1875 0.5292 0.5412 1.0000\n Rh Rh7 1.0000 0.3125 0.0292 0.4588 1.0000\n Rh Rh8 1.0000 0.8125 0.3350 0.7991 1.0000\n Rh Rh9 1.0000 0.5302 0.6103 0.7500 1.0000\n Rh Rh10 1.0000 0.0302 0.8897 0.7500 1.0000\n Rh Rh11 1.0000 0.4698 0.3897 0.2500 1.0000\n Rh Rh12 1.0000 0.9698 0.1103 0.2500 1.0000\n Rh Rh13 1.0000 0.3011 0.1386 0.7500 1.0000\n Rh Rh14 1.0000 0.8011 0.3614 0.7500 1.0000\n Rh Rh15 1.0000 0.6989 0.8614 0.2500 1.0000\n Rh Rh16 1.0000 0.1989 0.6386 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9059333c-0164-47b8-b9ad-d39eeada9101", "mp_id": "mp-1198057", "action_prompt": "Rotate all surrounding atoms within 3.3912 angstrom of the center atom at index 1 by 208.6279 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbBi2O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi2O5F\n_chemical_formula_sum 'Nb4 Bi8 O20 F4'\n_cell_volume 508.2756\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0110 0.5115 0.7532 1\n Nb Nb1 1 0.5110 0.4885 0.2468 1\n Nb Nb2 1 0.5110 0.9885 0.7532 1\n Nb Nb3 1 0.0110 0.0115 0.2468 1\n Bi Bi4 1 0.9916 0.0057 0.5755 1\n Bi Bi5 1 0.4916 0.9943 0.4245 1\n Bi Bi6 1 0.4916 0.4943 0.5755 1\n Bi Bi7 1 0.9916 0.5057 0.4245 1\n Bi Bi8 1 0.9907 0.9750 0.9243 1\n Bi Bi9 1 0.4907 0.0250 0.0757 1\n Bi Bi10 1 0.4907 0.5250 0.9243 1\n Bi Bi11 1 0.9907 0.4750 0.0757 1\n O O12 1 0.0393 0.5718 0.8627 1\n O O13 1 0.5393 0.4282 0.1373 1\n O O14 1 0.5393 0.9282 0.8627 1\n O O15 1 0.0393 0.0718 0.1373 1\n O O16 1 0.2529 0.7532 0.0022 1\n O O17 1 0.7529 0.2468 0.9978 1\n O O18 1 0.7529 0.7468 0.0022 1\n O O19 1 0.2529 0.2532 0.9978 1\n O O20 1 0.2525 0.7516 0.5032 1\n O O21 1 0.7525 0.2484 0.4968 1\n O O22 1 0.7525 0.7484 0.5032 1\n O O23 1 0.2525 0.2516 0.4968 1\n O O24 1 0.2373 0.2086 0.7529 1\n O O25 1 0.7373 0.7914 0.2471 1\n O O26 1 0.7373 0.2914 0.7529 1\n O O27 1 0.2373 0.7086 0.2471 1\n O O28 1 0.3267 0.7009 0.7210 1\n O O29 1 0.8267 0.2991 0.2790 1\n O O30 1 0.8267 0.7991 0.7210 1\n O O31 1 0.3267 0.2009 0.2790 1\n F F32 1 0.5221 0.0512 0.6227 1\n F F33 1 0.0221 0.9488 0.3773 1\n F F34 1 0.0221 0.4488 0.6227 1\n F F35 1 0.5221 0.5512 0.3773 1\n", "output": "data_image0\n_chemical_formula_structural Nb4Bi8O20F4\n_chemical_formula_sum \"Nb4 Bi8 O20 F4\"\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.0110 0.5115 0.7532 1.0000\n Nb Nb2 1.0000 0.5110 0.4885 0.2468 1.0000\n Nb Nb3 1.0000 0.5110 0.9885 0.7532 1.0000\n Nb Nb4 1.0000 0.0110 0.0115 0.2468 1.0000\n Bi Bi1 1.0000 0.9916 0.0057 0.5755 1.0000\n Bi Bi2 1.0000 0.4916 0.9943 0.4245 1.0000\n Bi Bi3 1.0000 0.4916 0.4943 0.5755 1.0000\n Bi Bi4 1.0000 0.9916 0.5057 0.4245 1.0000\n Bi Bi5 1.0000 0.9907 0.9750 0.9243 1.0000\n Bi Bi6 1.0000 0.4907 0.0250 0.0757 1.0000\n Bi Bi7 1.0000 0.4907 0.5250 0.9243 1.0000\n Bi Bi8 1.0000 0.9907 0.4750 0.0757 1.0000\n O O1 1.0000 0.0393 0.5718 0.8627 1.0000\n O O2 1.0000 0.3232 0.4282 0.3385 1.0000\n O O3 1.0000 0.5393 0.9282 0.8627 1.0000\n O O4 1.0000 0.0393 0.0718 0.1373 1.0000\n O O5 1.0000 0.2529 0.7532 0.0022 1.0000\n O O6 1.0000 0.7529 0.2468 0.9978 1.0000\n O O7 1.0000 0.7529 0.7468 0.0022 1.0000\n O O8 1.0000 0.2529 0.2532 0.9978 1.0000\n O O9 1.0000 0.2525 0.7516 0.5032 1.0000\n O O10 1.0000 0.7525 0.2484 0.4968 1.0000\n O O11 1.0000 0.7525 0.7484 0.5032 1.0000\n O O12 1.0000 0.2525 0.2516 0.4968 1.0000\n O O13 1.0000 0.2373 0.2086 0.7529 1.0000\n O O14 1.0000 0.3127 0.7914 0.2116 1.0000\n O O15 1.0000 0.7373 0.2914 0.7529 1.0000\n O O16 1.0000 0.7516 0.7086 0.2887 1.0000\n O O17 1.0000 0.3267 0.7009 0.7210 1.0000\n O O18 1.0000 0.2817 0.2991 0.1698 1.0000\n O O19 1.0000 0.8267 0.7991 0.7210 1.0000\n O O20 1.0000 0.7206 0.2009 0.2470 1.0000\n F F1 1.0000 0.5221 0.0512 0.6227 1.0000\n F F2 1.0000 0.0221 0.9488 0.3773 1.0000\n F F3 1.0000 0.0221 0.4488 0.6227 1.0000\n F F4 1.0000 0.6954 0.5512 0.1305 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "acb8e8a4-589b-40e6-98ac-d4dd13da0872", "mp_id": "mp-1198140", "action_prompt": "Rotate all surrounding atoms within 2.0142 angstrom of the center atom at index 45 by 201.8729 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V4Cd(SeO6)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4Cd(SeO6)3\n_chemical_formula_sum 'V8 Cd2 Se6 O36'\n_cell_volume 756.0150\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1577 0.3793 0.5192 1\n V V1 1 0.8423 0.6207 0.4808 1\n V V2 1 0.4609 0.5460 0.7096 1\n V V3 1 0.5391 0.4540 0.2904 1\n V V4 1 0.5653 0.6446 0.9391 1\n V V5 1 0.4347 0.3554 0.0609 1\n V V6 1 0.3282 0.2285 0.8348 1\n V V7 1 0.6718 0.7715 0.1652 1\n Cd Cd8 1 0.6782 0.2070 0.5749 1\n Cd Cd9 1 0.3218 0.7930 0.4251 1\n Se Se10 1 0.8149 0.2768 0.9423 1\n Se Se11 1 0.1851 0.7232 0.0577 1\n Se Se12 1 0.2067 0.0373 0.6292 1\n Se Se13 1 0.7933 0.9627 0.3708 1\n Se Se14 1 0.9968 0.5313 0.7717 1\n Se Se15 1 0.0032 0.4687 0.2283 1\n O O16 1 0.4138 0.4155 0.5935 1\n O O17 1 0.5862 0.5845 0.4065 1\n O O18 1 0.8542 0.3928 0.5038 1\n O O19 1 0.1458 0.6072 0.4962 1\n O O20 1 0.6109 0.0059 0.4367 1\n O O21 1 0.3891 0.9941 0.5633 1\n O O22 1 0.0517 0.1797 0.5775 1\n O O23 1 0.9483 0.8203 0.4225 1\n O O24 1 0.7494 0.4532 0.7079 1\n O O25 1 0.2506 0.5468 0.2920 1\n O O26 1 0.7026 0.2725 0.0346 1\n O O27 1 0.2974 0.7275 0.9654 1\n O O28 1 0.6224 0.1746 0.8555 1\n O O29 1 0.3776 0.8254 0.1445 1\n O O30 1 0.8085 0.5012 0.9318 1\n O O31 1 0.1915 0.4988 0.0682 1\n O O32 1 0.3667 0.1946 0.7134 1\n O O33 1 0.6333 0.8054 0.2866 1\n O O34 1 0.1447 0.5392 0.6898 1\n O O35 1 0.8553 0.4608 0.3102 1\n O O36 1 0.0541 0.3286 0.8001 1\n O O37 1 0.9459 0.6714 0.1999 1\n O O38 1 0.4559 0.5300 0.8217 1\n O O39 1 0.5441 0.4700 0.1783 1\n O O40 1 0.6242 0.6329 0.0572 1\n O O41 1 0.3758 0.3671 0.9428 1\n O O42 1 0.2113 0.0383 0.8400 1\n O O43 1 0.7887 0.9617 0.1600 1\n O O44 1 0.2105 0.2555 0.4322 1\n O O45 1 0.7895 0.7445 0.5678 1\n O O46 1 0.5168 0.7550 0.7101 1\n O O47 1 0.4832 0.2450 0.2899 1\n O O48 1 0.6894 0.8301 0.9313 1\n O O49 1 0.3106 0.1699 0.0687 1\n O O50 1 0.7989 0.0561 0.6900 1\n O O51 1 0.2011 0.9439 0.3100 1\n", "output": "data_image0\n_chemical_formula_structural V8Cd2Se6O36\n_chemical_formula_sum \"V8 Cd2 Se6 O36\"\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1577 0.3793 0.5192 1.0000\n V V2 1.0000 0.8126 0.6997 0.6634 1.0000\n V V3 1.0000 0.4609 0.5460 0.7096 1.0000\n V V4 1.0000 0.5391 0.4540 0.2904 1.0000\n V V5 1.0000 0.5653 0.6446 0.9391 1.0000\n V V6 1.0000 0.4347 0.3554 0.0609 1.0000\n V V7 1.0000 0.3282 0.2285 0.8348 1.0000\n V V8 1.0000 0.6718 0.7715 0.1652 1.0000\n Cd Cd1 1.0000 0.6782 0.2070 0.5749 1.0000\n Cd Cd2 1.0000 0.3218 0.7930 0.4251 1.0000\n Se Se1 1.0000 0.8149 0.2768 0.9423 1.0000\n Se Se2 1.0000 0.1851 0.7232 0.0577 1.0000\n Se Se3 1.0000 0.2067 0.0373 0.6292 1.0000\n Se Se4 1.0000 0.7933 0.9627 0.3708 1.0000\n Se Se5 1.0000 0.9968 0.5313 0.7717 1.0000\n Se Se6 1.0000 0.0032 0.4687 0.2283 1.0000\n O O1 1.0000 0.4138 0.4155 0.5935 1.0000\n O O2 1.0000 0.5862 0.5845 0.4065 1.0000\n O O3 1.0000 0.8542 0.3928 0.5038 1.0000\n O O4 1.0000 0.1458 0.6072 0.4962 1.0000\n O O5 1.0000 0.6109 0.0059 0.4367 1.0000\n O O6 1.0000 0.3891 0.9941 0.5633 1.0000\n O O7 1.0000 0.0517 0.1797 0.5775 1.0000\n O O8 1.0000 0.9483 0.8203 0.4225 1.0000\n O O9 1.0000 0.7494 0.4532 0.7079 1.0000\n O O10 1.0000 0.2506 0.5468 0.2920 1.0000\n O O11 1.0000 0.7026 0.2725 0.0346 1.0000\n O O12 1.0000 0.2974 0.7275 0.9654 1.0000\n O O13 1.0000 0.6224 0.1746 0.8555 1.0000\n O O14 1.0000 0.3776 0.8254 0.1445 1.0000\n O O15 1.0000 0.8085 0.5012 0.9318 1.0000\n O O16 1.0000 0.1915 0.4988 0.0682 1.0000\n O O17 1.0000 0.3667 0.1946 0.7134 1.0000\n O O18 1.0000 0.6333 0.8054 0.2866 1.0000\n O O19 1.0000 0.1447 0.5392 0.6898 1.0000\n O O20 1.0000 0.8553 0.4608 0.3102 1.0000\n O O21 1.0000 0.0541 0.3286 0.8001 1.0000\n O O22 1.0000 0.9459 0.6714 0.1999 1.0000\n O O23 1.0000 0.4559 0.5300 0.8217 1.0000\n O O24 1.0000 0.5441 0.4700 0.1783 1.0000\n O O25 1.0000 0.6242 0.6329 0.0572 1.0000\n O O26 1.0000 0.3758 0.3671 0.9428 1.0000\n O O27 1.0000 0.2113 0.0383 0.8400 1.0000\n O O28 1.0000 0.7887 0.9617 0.1600 1.0000\n O O29 1.0000 0.2105 0.2555 0.4322 1.0000\n O O30 1.0000 0.7895 0.7445 0.5678 1.0000\n O O31 1.0000 0.5168 0.7550 0.7101 1.0000\n O O32 1.0000 0.4832 0.2450 0.2899 1.0000\n O O33 1.0000 0.6894 0.8301 0.9313 1.0000\n O O34 1.0000 0.3106 0.1699 0.0687 1.0000\n O O35 1.0000 0.7989 0.0561 0.6900 1.0000\n O O36 1.0000 0.2011 0.9439 0.3100 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a1adbe81-01a0-4e6d-9482-74f2aca007a5", "mp_id": "mp-1198411", "action_prompt": "Rotate all surrounding atoms within 2.5796 angstrom of the center atom at index 29 by 243.8665 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_U11(PbO12)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U11(PbO12)3\n_chemical_formula_sum 'U22 Pb6 O72'\n_cell_volume 1659.8105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3212 0.0000 0.0000 1\n U U1 1 0.6788 0.5000 0.5000 1\n U U2 1 0.2483 0.0000 0.8661 1\n U U3 1 0.2483 0.0000 0.1339 1\n U U4 1 0.7517 0.5000 0.6339 1\n U U5 1 0.7517 0.5000 0.3661 1\n U U6 1 0.7722 0.0000 0.7869 1\n U U7 1 0.7722 0.0000 0.2131 1\n U U8 1 0.2278 0.5000 0.7131 1\n U U9 1 0.2278 0.5000 0.2869 1\n U U10 1 0.7795 0.0000 0.9281 1\n U U11 1 0.7795 0.0000 0.0719 1\n U U12 1 0.2205 0.5000 0.5719 1\n U U13 1 0.2205 0.5000 0.4281 1\n U U14 1 0.2231 0.0000 0.5729 1\n U U15 1 0.2231 0.0000 0.4271 1\n U U16 1 0.7769 0.5000 0.9271 1\n U U17 1 0.7769 0.5000 0.0729 1\n U U18 1 0.2275 0.0000 0.7194 1\n U U19 1 0.2275 0.0000 0.2806 1\n U U20 1 0.7725 0.5000 0.7806 1\n U U21 1 0.7725 0.5000 0.2194 1\n Pb Pb22 1 0.7631 0.0000 0.5000 1\n Pb Pb23 1 0.2369 0.5000 0.0000 1\n Pb Pb24 1 0.6923 0.0000 0.6463 1\n Pb Pb25 1 0.6923 0.0000 0.3537 1\n Pb Pb26 1 0.3077 0.5000 0.8537 1\n Pb Pb27 1 0.3077 0.5000 0.1463 1\n O O28 1 0.3222 0.7815 0.0000 1\n O O29 1 0.3222 0.2185 0.0000 1\n O O30 1 0.6778 0.7185 0.5000 1\n O O31 1 0.6778 0.2815 0.5000 1\n O O32 1 0.2443 0.7811 0.8653 1\n O O33 1 0.2443 0.7811 0.1347 1\n O O34 1 0.2443 0.2189 0.8653 1\n O O35 1 0.2443 0.2189 0.1347 1\n O O36 1 0.7557 0.7189 0.6347 1\n O O37 1 0.7557 0.7189 0.3653 1\n O O38 1 0.7557 0.2811 0.6347 1\n O O39 1 0.7557 0.2811 0.3653 1\n O O40 1 0.2223 0.7276 0.7173 1\n O O41 1 0.2223 0.7276 0.2827 1\n O O42 1 0.2223 0.2724 0.7173 1\n O O43 1 0.2223 0.2724 0.2827 1\n O O44 1 0.7777 0.7724 0.7827 1\n O O45 1 0.7777 0.7724 0.2173 1\n O O46 1 0.7777 0.2276 0.7827 1\n O O47 1 0.7777 0.2276 0.2173 1\n O O48 1 0.2225 0.7354 0.5721 1\n O O49 1 0.2225 0.7354 0.4279 1\n O O50 1 0.2225 0.2646 0.5721 1\n O O51 1 0.2225 0.2646 0.4279 1\n O O52 1 0.7775 0.7646 0.9279 1\n O O53 1 0.7775 0.7646 0.0721 1\n O O54 1 0.7775 0.2354 0.9279 1\n O O55 1 0.7775 0.2354 0.0721 1\n O O56 1 0.0831 0.0000 0.9430 1\n O O57 1 0.0831 0.0000 0.0570 1\n O O58 1 0.9169 0.5000 0.5570 1\n O O59 1 0.9169 0.5000 0.4430 1\n O O60 1 0.1407 0.0000 0.7866 1\n O O61 1 0.1407 0.0000 0.2134 1\n O O62 1 0.8593 0.5000 0.7134 1\n O O63 1 0.8593 0.5000 0.2866 1\n O O64 1 0.2838 0.0000 0.6500 1\n O O65 1 0.2838 0.0000 0.3500 1\n O O66 1 0.7162 0.5000 0.8500 1\n O O67 1 0.7162 0.5000 0.1500 1\n O O68 1 0.1518 0.0000 0.5000 1\n O O69 1 0.8482 0.5000 0.0000 1\n O O70 1 0.6901 0.0000 0.0000 1\n O O71 1 0.3099 0.5000 0.5000 1\n O O72 1 0.9071 0.0000 0.8591 1\n O O73 1 0.9071 0.0000 0.1409 1\n O O74 1 0.0929 0.5000 0.6409 1\n O O75 1 0.0929 0.5000 0.3591 1\n O O76 1 0.9375 0.0000 0.7112 1\n O O77 1 0.9375 0.0000 0.2888 1\n O O78 1 0.0625 0.5000 0.7888 1\n O O79 1 0.0625 0.5000 0.2112 1\n O O80 1 0.9494 0.0000 0.5845 1\n O O81 1 0.9494 0.0000 0.4155 1\n O O82 1 0.0506 0.5000 0.9155 1\n O O83 1 0.0506 0.5000 0.0845 1\n O O84 1 0.4652 0.0000 0.9261 1\n O O85 1 0.4652 0.0000 0.0739 1\n O O86 1 0.5348 0.5000 0.5739 1\n O O87 1 0.5348 0.5000 0.4261 1\n O O88 1 0.5307 0.0000 0.8283 1\n O O89 1 0.5307 0.0000 0.1717 1\n O O90 1 0.4693 0.5000 0.6717 1\n O O91 1 0.4693 0.5000 0.3283 1\n O O92 1 0.5161 0.0000 0.7306 1\n O O93 1 0.5161 0.0000 0.2694 1\n O O94 1 0.4839 0.5000 0.7694 1\n O O95 1 0.4839 0.5000 0.2306 1\n O O96 1 0.4987 0.0000 0.5637 1\n O O97 1 0.4987 0.0000 0.4363 1\n O O98 1 0.5013 0.5000 0.9363 1\n O O99 1 0.5013 0.5000 0.0637 1\n", "output": "data_image0\n_chemical_formula_structural U22Pb6O72\n_chemical_formula_sum \"U22 Pb6 O72\"\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.3212 0.3147 0.0580 1.0000\n U U2 1.0000 0.6788 0.5000 0.5000 1.0000\n U U3 1.0000 0.2483 0.0000 0.8661 1.0000\n U U4 1.0000 0.2483 0.0000 0.1339 1.0000\n U U5 1.0000 0.7517 0.5000 0.6339 1.0000\n U U6 1.0000 0.7517 0.5000 0.3661 1.0000\n U U7 1.0000 0.7722 0.0000 0.7869 1.0000\n U U8 1.0000 0.7722 0.0000 0.2131 1.0000\n U U9 1.0000 0.2278 0.5000 0.7131 1.0000\n U U10 1.0000 0.2278 0.5000 0.2869 1.0000\n U U11 1.0000 0.7795 0.0000 0.9281 1.0000\n U U12 1.0000 0.7795 0.0000 0.0719 1.0000\n U U13 1.0000 0.2205 0.5000 0.5719 1.0000\n U U14 1.0000 0.2205 0.5000 0.4281 1.0000\n U U15 1.0000 0.2231 0.0000 0.5729 1.0000\n U U16 1.0000 0.2231 0.0000 0.4271 1.0000\n U U17 1.0000 0.7769 0.5000 0.9271 1.0000\n U U18 1.0000 0.7769 0.5000 0.0729 1.0000\n U U19 1.0000 0.2275 0.0000 0.7194 1.0000\n U U20 1.0000 0.2275 0.0000 0.2806 1.0000\n U U21 1.0000 0.7725 0.5000 0.7806 1.0000\n U U22 1.0000 0.7725 0.5000 0.2194 1.0000\n Pb Pb1 1.0000 0.7631 0.0000 0.5000 1.0000\n Pb Pb2 1.0000 0.2369 0.0945 0.9253 1.0000\n Pb Pb3 1.0000 0.6923 0.0000 0.6463 1.0000\n Pb Pb4 1.0000 0.6923 0.0000 0.3537 1.0000\n Pb Pb5 1.0000 0.3077 0.5000 0.8537 1.0000\n Pb Pb6 1.0000 0.3077 0.5000 0.1463 1.0000\n O O1 1.0000 0.3222 0.7815 0.0000 1.0000\n O O2 1.0000 0.3222 0.2185 0.0000 1.0000\n O O3 1.0000 0.6778 0.7185 0.5000 1.0000\n O O4 1.0000 0.6778 0.2815 0.5000 1.0000\n O O5 1.0000 0.2443 0.7811 0.8653 1.0000\n O O6 1.0000 0.2443 0.7811 0.1347 1.0000\n O O7 1.0000 0.2443 0.2189 0.8653 1.0000\n O O8 1.0000 0.2443 0.2189 0.1347 1.0000\n O O9 1.0000 0.7557 0.7189 0.6347 1.0000\n O O10 1.0000 0.7557 0.7189 0.3653 1.0000\n O O11 1.0000 0.7557 0.2811 0.6347 1.0000\n O O12 1.0000 0.7557 0.2811 0.3653 1.0000\n O O13 1.0000 0.2223 0.7276 0.7173 1.0000\n O O14 1.0000 0.2223 0.7276 0.2827 1.0000\n O O15 1.0000 0.2223 0.2724 0.7173 1.0000\n O O16 1.0000 0.2223 0.2724 0.2827 1.0000\n O O17 1.0000 0.7777 0.7724 0.7827 1.0000\n O O18 1.0000 0.7777 0.7724 0.2173 1.0000\n O O19 1.0000 0.7777 0.2276 0.7827 1.0000\n O O20 1.0000 0.7777 0.2276 0.2173 1.0000\n O O21 1.0000 0.2225 0.7354 0.5721 1.0000\n O O22 1.0000 0.2225 0.7354 0.4279 1.0000\n O O23 1.0000 0.2225 0.2646 0.5721 1.0000\n O O24 1.0000 0.2225 0.2646 0.4279 1.0000\n O O25 1.0000 0.7775 0.7646 0.9279 1.0000\n O O26 1.0000 0.7775 0.7646 0.0721 1.0000\n O O27 1.0000 0.7775 0.2354 0.9279 1.0000\n O O28 1.0000 0.7775 0.2354 0.0721 1.0000\n O O29 1.0000 0.0831 0.0000 0.9430 1.0000\n O O30 1.0000 0.0831 0.0000 0.0570 1.0000\n O O31 1.0000 0.9169 0.5000 0.5570 1.0000\n O O32 1.0000 0.9169 0.5000 0.4430 1.0000\n O O33 1.0000 0.1407 0.0000 0.7866 1.0000\n O O34 1.0000 0.1407 0.0000 0.2134 1.0000\n O O35 1.0000 0.8593 0.5000 0.7134 1.0000\n O O36 1.0000 0.8593 0.5000 0.2866 1.0000\n O O37 1.0000 0.2838 0.0000 0.6500 1.0000\n O O38 1.0000 0.2838 0.0000 0.3500 1.0000\n O O39 1.0000 0.7162 0.5000 0.8500 1.0000\n O O40 1.0000 0.7162 0.5000 0.1500 1.0000\n O O41 1.0000 0.1518 0.0000 0.5000 1.0000\n O O42 1.0000 0.8482 0.5000 0.0000 1.0000\n O O43 1.0000 0.6901 0.0000 0.0000 1.0000\n O O44 1.0000 0.3099 0.5000 0.5000 1.0000\n O O45 1.0000 0.9071 0.0000 0.8591 1.0000\n O O46 1.0000 0.9071 0.0000 0.1409 1.0000\n O O47 1.0000 0.0929 0.5000 0.6409 1.0000\n O O48 1.0000 0.0929 0.5000 0.3591 1.0000\n O O49 1.0000 0.9375 0.0000 0.7112 1.0000\n O O50 1.0000 0.9375 0.0000 0.2888 1.0000\n O O51 1.0000 0.0625 0.5000 0.7888 1.0000\n O O52 1.0000 0.0625 0.5000 0.2112 1.0000\n O O53 1.0000 0.9494 0.0000 0.5845 1.0000\n O O54 1.0000 0.9494 0.0000 0.4155 1.0000\n O O55 1.0000 0.0506 0.5000 0.9155 1.0000\n O O56 1.0000 0.0506 0.5000 0.0845 1.0000\n O O57 1.0000 0.4652 0.0000 0.9261 1.0000\n O O58 1.0000 0.4652 0.0000 0.0739 1.0000\n O O59 1.0000 0.5348 0.5000 0.5739 1.0000\n O O60 1.0000 0.5348 0.5000 0.4261 1.0000\n O O61 1.0000 0.5307 0.0000 0.8283 1.0000\n O O62 1.0000 0.5307 0.0000 0.1717 1.0000\n O O63 1.0000 0.4693 0.5000 0.6717 1.0000\n O O64 1.0000 0.4693 0.5000 0.3283 1.0000\n O O65 1.0000 0.5161 0.0000 0.7306 1.0000\n O O66 1.0000 0.5161 0.0000 0.2694 1.0000\n O O67 1.0000 0.4839 0.5000 0.7694 1.0000\n O O68 1.0000 0.4839 0.5000 0.2306 1.0000\n O O69 1.0000 0.4987 0.0000 0.5637 1.0000\n O O70 1.0000 0.4987 0.0000 0.4363 1.0000\n O O71 1.0000 0.5013 0.5000 0.9363 1.0000\n O O72 1.0000 0.5013 0.5000 0.0637 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "79377680-07dc-4dae-918c-3e4bda6260b6", "mp_id": "mp-1198574", "action_prompt": "Rotate all surrounding atoms within 2.5461 angstrom of the center atom at index 56 by 237.3631 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgH8C3(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH8C3(NO3)2\n_chemical_formula_sum 'Mg4 H32 C12 N8 O24'\n_cell_volume 797.0975\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7167 0.6635 0.7616 1\n Mg Mg1 1 0.7833 0.3365 0.2616 1\n Mg Mg2 1 0.2833 0.1635 0.7384 1\n Mg Mg3 1 0.2167 0.8365 0.2384 1\n H H4 1 0.4228 0.6895 0.4707 1\n H H5 1 0.0772 0.3105 0.9707 1\n H H6 1 0.5772 0.1895 0.0293 1\n H H7 1 0.9228 0.8105 0.5293 1\n H H8 1 0.0049 0.7145 0.0041 1\n H H9 1 0.4951 0.2855 0.5041 1\n H H10 1 0.9951 0.2145 0.4959 1\n H H11 1 0.5049 0.7855 0.9959 1\n H H12 1 0.8265 0.5205 0.4749 1\n H H13 1 0.6735 0.4795 0.9749 1\n H H14 1 0.1735 0.0205 0.0251 1\n H H15 1 0.3265 0.9795 0.5251 1\n H H16 1 0.5601 0.9793 0.7878 1\n H H17 1 0.9399 0.0207 0.2878 1\n H H18 1 0.4399 0.4793 0.7122 1\n H H19 1 0.0601 0.5207 0.2122 1\n H H20 1 0.7209 0.8964 0.8023 1\n H H21 1 0.7791 0.1036 0.3023 1\n H H22 1 0.2791 0.3964 0.6977 1\n H H23 1 0.2209 0.6036 0.1977 1\n H H24 1 0.6930 0.9625 0.6081 1\n H H25 1 0.8070 0.0375 0.1081 1\n H H26 1 0.3070 0.4625 0.8919 1\n H H27 1 0.1930 0.5375 0.3919 1\n H H28 1 0.9068 0.0353 0.7838 1\n H H29 1 0.5932 0.9647 0.2838 1\n H H30 1 0.0932 0.5353 0.7162 1\n H H31 1 0.4068 0.4647 0.2162 1\n H H32 1 0.7371 0.1029 0.7879 1\n H H33 1 0.7629 0.8971 0.2879 1\n H H34 1 0.2629 0.6029 0.7121 1\n H H35 1 0.2371 0.3971 0.2121 1\n C C36 1 0.4791 0.7620 0.4964 1\n C C37 1 0.0209 0.2380 0.9964 1\n C C38 1 0.5209 0.2620 0.0036 1\n C C39 1 0.9791 0.7380 0.5036 1\n C C40 1 0.9389 0.7849 0.9951 1\n C C41 1 0.5611 0.2151 0.4951 1\n C C42 1 0.0611 0.2849 0.5049 1\n C C43 1 0.4389 0.7151 0.0049 1\n C C44 1 0.6949 0.4979 0.5033 1\n C C45 1 0.8051 0.5021 0.0033 1\n C C46 1 0.3051 0.9979 0.9967 1\n C C47 1 0.1949 0.0021 0.4967 1\n N N48 1 0.6847 0.9636 0.7490 1\n N N49 1 0.8153 0.0364 0.2490 1\n N N50 1 0.3153 0.4636 0.7510 1\n N N51 1 0.1847 0.5364 0.2510 1\n N N52 1 0.7860 0.0389 0.8342 1\n N N53 1 0.7140 0.9611 0.3342 1\n N N54 1 0.2140 0.5389 0.6658 1\n N N55 1 0.2860 0.4611 0.1658 1\n O O56 1 0.5961 0.7678 0.6123 1\n O O57 1 0.9039 0.2322 0.1123 1\n O O58 1 0.4039 0.2678 0.8877 1\n O O59 1 0.0961 0.7322 0.3877 1\n O O60 1 0.4221 0.8329 0.4075 1\n O O61 1 0.0779 0.1671 0.9075 1\n O O62 1 0.5779 0.3329 0.0925 1\n O O63 1 0.9221 0.6671 0.5925 1\n O O64 1 0.8025 0.7867 0.9034 1\n O O65 1 0.6975 0.2133 0.4034 1\n O O66 1 0.1975 0.2867 0.5966 1\n O O67 1 0.3025 0.7133 0.0966 1\n O O68 1 0.0024 0.8570 0.0757 1\n O O69 1 0.4976 0.1430 0.5757 1\n O O70 1 0.9976 0.3570 0.4243 1\n O O71 1 0.5024 0.6430 0.9243 1\n O O72 1 0.6145 0.5460 0.6223 1\n O O73 1 0.8855 0.4540 0.1223 1\n O O74 1 0.3855 0.0460 0.8777 1\n O O75 1 0.1145 0.9540 0.3777 1\n O O76 1 0.6335 0.4272 0.4177 1\n O O77 1 0.8665 0.5728 0.9177 1\n O O78 1 0.3665 0.9272 0.0823 1\n O O79 1 0.1335 0.0728 0.5823 1\n", "output": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24\"\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4130 0.6635 0.6400 1.0000\n Mg Mg2 1.0000 0.7833 0.3365 0.2616 1.0000\n Mg Mg3 1.0000 0.2833 0.1635 0.7384 1.0000\n Mg Mg4 1.0000 0.2167 0.8365 0.2384 1.0000\n H H1 1.0000 0.8014 0.6895 0.5331 1.0000\n H H2 1.0000 0.0772 0.3105 0.9707 1.0000\n H H3 1.0000 0.5772 0.1895 0.0293 1.0000\n H H4 1.0000 0.9228 0.8105 0.5293 1.0000\n H H5 1.0000 0.0049 0.7145 0.0041 1.0000\n H H6 1.0000 0.4951 0.2855 0.5041 1.0000\n H H7 1.0000 0.9951 0.2145 0.4959 1.0000\n H H8 1.0000 0.5049 0.7855 0.9959 1.0000\n H H9 1.0000 0.8265 0.5205 0.4749 1.0000\n H H10 1.0000 0.6735 0.4795 0.9749 1.0000\n H H11 1.0000 0.1735 0.0205 0.0251 1.0000\n H H12 1.0000 0.3265 0.9795 0.5251 1.0000\n H H13 1.0000 0.5601 0.9793 0.7878 1.0000\n H H14 1.0000 0.9399 0.0207 0.2878 1.0000\n H H15 1.0000 0.4399 0.4793 0.7122 1.0000\n H H16 1.0000 0.0601 0.5207 0.2122 1.0000\n H H17 1.0000 0.3785 0.8964 0.6218 1.0000\n H H18 1.0000 0.7791 0.1036 0.3023 1.0000\n H H19 1.0000 0.2791 0.3964 0.6977 1.0000\n H H20 1.0000 0.2209 0.6036 0.1977 1.0000\n H H21 1.0000 0.6930 0.9625 0.6081 1.0000\n H H22 1.0000 0.8070 0.0375 0.1081 1.0000\n H H23 1.0000 0.3070 0.4625 0.8919 1.0000\n H H24 1.0000 0.1930 0.5375 0.3919 1.0000\n H H25 1.0000 0.9068 0.0353 0.7838 1.0000\n H H26 1.0000 0.5932 0.9647 0.2838 1.0000\n H H27 1.0000 0.0932 0.5353 0.7162 1.0000\n H H28 1.0000 0.4068 0.4647 0.2162 1.0000\n H H29 1.0000 0.7371 0.1029 0.7879 1.0000\n H H30 1.0000 0.7629 0.8971 0.2879 1.0000\n H H31 1.0000 0.2629 0.6029 0.7121 1.0000\n H H32 1.0000 0.2371 0.3971 0.2121 1.0000\n C C1 1.0000 0.7507 0.7620 0.5698 1.0000\n C C2 1.0000 0.0209 0.2380 0.9964 1.0000\n C C3 1.0000 0.5209 0.2620 0.0036 1.0000\n C C4 1.0000 0.9791 0.7380 0.5036 1.0000\n C C5 1.0000 0.9389 0.7849 0.9951 1.0000\n C C6 1.0000 0.5611 0.2151 0.4951 1.0000\n C C7 1.0000 0.0611 0.2849 0.5049 1.0000\n C C8 1.0000 0.4389 0.7151 0.0049 1.0000\n C C9 1.0000 0.6949 0.4979 0.5033 1.0000\n C C10 1.0000 0.8051 0.5021 0.0033 1.0000\n C C11 1.0000 0.3051 0.9979 0.9967 1.0000\n C C12 1.0000 0.1949 0.0021 0.4967 1.0000\n N N1 1.0000 0.6847 0.9636 0.7490 1.0000\n N N2 1.0000 0.8153 0.0364 0.2490 1.0000\n N N3 1.0000 0.3153 0.4636 0.7510 1.0000\n N N4 1.0000 0.1847 0.5364 0.2510 1.0000\n N N5 1.0000 0.7860 0.0389 0.8342 1.0000\n N N6 1.0000 0.7140 0.9611 0.3342 1.0000\n N N7 1.0000 0.2140 0.5389 0.6658 1.0000\n N N8 1.0000 0.2860 0.4611 0.1658 1.0000\n O O1 1.0000 0.5961 0.7678 0.6123 1.0000\n O O2 1.0000 0.9039 0.2322 0.1123 1.0000\n O O3 1.0000 0.4039 0.2678 0.8877 1.0000\n O O4 1.0000 0.0961 0.7322 0.3877 1.0000\n O O5 1.0000 0.8517 0.8329 0.5665 1.0000\n O O6 1.0000 0.0779 0.1671 0.9075 1.0000\n O O7 1.0000 0.5779 0.3329 0.0925 1.0000\n O O8 1.0000 0.9221 0.6671 0.5925 1.0000\n O O9 1.0000 0.8025 0.7867 0.9034 1.0000\n O O10 1.0000 0.6975 0.2133 0.4034 1.0000\n O O11 1.0000 0.1975 0.2867 0.5966 1.0000\n O O12 1.0000 0.3025 0.7133 0.0966 1.0000\n O O13 1.0000 0.0024 0.8570 0.0757 1.0000\n O O14 1.0000 0.4976 0.1430 0.5757 1.0000\n O O15 1.0000 0.9976 0.3570 0.4243 1.0000\n O O16 1.0000 0.5024 0.6430 0.9243 1.0000\n O O17 1.0000 0.6145 0.5460 0.6223 1.0000\n O O18 1.0000 0.8855 0.4540 0.1223 1.0000\n O O19 1.0000 0.3855 0.0460 0.8777 1.0000\n O O20 1.0000 0.1145 0.9540 0.3777 1.0000\n O O21 1.0000 0.6335 0.4272 0.4177 1.0000\n O O22 1.0000 0.8665 0.5728 0.9177 1.0000\n O O23 1.0000 0.3665 0.9272 0.0823 1.0000\n O O24 1.0000 0.1335 0.0728 0.5823 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "12e25cf7-7680-429e-9e82-6cfda2e2759e", "mp_id": "mp-1198593", "action_prompt": "Rotate all surrounding atoms within 3.7478 angstrom of the center atom at index 0 by 259.8735 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_PuUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuUP4H4(CO8)2\n_chemical_formula_sum 'Pu2 U2 P8 H8 C4 O32'\n_cell_volume 812.3772\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.2500 0.6840 0.8471 1\n Pu Pu1 1 0.7500 0.3160 0.1529 1\n U U2 1 0.5000 0.5000 0.5000 1\n U U3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3784 0.9048 0.1809 1\n P P5 1 0.8784 0.0952 0.8191 1\n P P6 1 0.6216 0.0952 0.8191 1\n P P7 1 0.1216 0.9048 0.1809 1\n P P8 1 0.3649 0.1967 0.7844 1\n P P9 1 0.8649 0.8033 0.2156 1\n P P10 1 0.6351 0.8033 0.2156 1\n P P11 1 0.1351 0.1967 0.7844 1\n H H12 1 0.4515 0.9508 0.9139 1\n H H13 1 0.9515 0.0492 0.0861 1\n H H14 1 0.5485 0.0492 0.0861 1\n H H15 1 0.0485 0.9508 0.9139 1\n H H16 1 0.4477 0.2200 0.0170 1\n H H17 1 0.9477 0.7800 0.9830 1\n H H18 1 0.5523 0.7800 0.9830 1\n H H19 1 0.0523 0.2200 0.0170 1\n C C20 1 0.4188 0.0733 0.9744 1\n C C21 1 0.9188 0.9267 0.0256 1\n C C22 1 0.5812 0.9267 0.0256 1\n C C23 1 0.0812 0.0733 0.9744 1\n O O24 1 0.3186 0.9945 0.7470 1\n O O25 1 0.8186 0.0055 0.2530 1\n O O26 1 0.6814 0.0055 0.2530 1\n O O27 1 0.1814 0.9945 0.7470 1\n O O28 1 0.4893 0.6887 0.6775 1\n O O29 1 0.9893 0.3113 0.3225 1\n O O30 1 0.5107 0.3113 0.3225 1\n O O31 1 0.0107 0.6887 0.6775 1\n O O32 1 0.4315 0.7432 0.2885 1\n O O33 1 0.9315 0.2568 0.7115 1\n O O34 1 0.5685 0.2568 0.7115 1\n O O35 1 0.0685 0.7432 0.2885 1\n O O36 1 0.2500 0.6851 0.5970 1\n O O37 1 0.7500 0.3149 0.4030 1\n O O38 1 0.2500 0.4658 0.1340 1\n O O39 1 0.7500 0.5342 0.8660 1\n O O40 1 0.3213 0.7641 0.1048 1\n O O41 1 0.8213 0.2359 0.8952 1\n O O42 1 0.6787 0.2359 0.8952 1\n O O43 1 0.1787 0.7641 0.1048 1\n O O44 1 0.3457 0.0744 0.2978 1\n O O45 1 0.8457 0.9256 0.7022 1\n O O46 1 0.6543 0.9256 0.7022 1\n O O47 1 0.1543 0.0744 0.2978 1\n O O48 1 0.4084 0.2906 0.6148 1\n O O49 1 0.9084 0.7094 0.3852 1\n O O50 1 0.5916 0.7094 0.3852 1\n O O51 1 0.0916 0.2906 0.6148 1\n O O52 1 0.3250 0.4048 0.8480 1\n O O53 1 0.8250 0.5952 0.1520 1\n O O54 1 0.6750 0.5952 0.1520 1\n O O55 1 0.1750 0.4048 0.8480 1\n", "output": "data_image0\n_chemical_formula_structural Pu2U2P8H8C4O32\n_chemical_formula_sum \"Pu2 U2 P8 H8 C4 O32\"\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0000 0.2500 0.6840 0.8471 1.0000\n Pu Pu2 1.0000 0.7500 0.3160 0.1529 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n U U2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3784 0.9048 0.1809 1.0000\n P P2 1.0000 0.8784 0.0952 0.8191 1.0000\n P P3 1.0000 0.6216 0.0952 0.8191 1.0000\n P P4 1.0000 0.1216 0.9048 0.1809 1.0000\n P P5 1.0000 0.3649 0.6049 0.2486 1.0000\n P P6 1.0000 0.8649 0.8033 0.2156 1.0000\n P P7 1.0000 0.6351 0.8033 0.2156 1.0000\n P P8 1.0000 0.1351 0.6049 0.2486 1.0000\n H H1 1.0000 0.4515 0.9508 0.9139 1.0000\n H H2 1.0000 0.9515 0.0492 0.0861 1.0000\n H H3 1.0000 0.5485 0.0492 0.0861 1.0000\n H H4 1.0000 0.0485 0.9508 0.9139 1.0000\n H H5 1.0000 0.4477 0.2200 0.0170 1.0000\n H H6 1.0000 0.9477 0.7800 0.9830 1.0000\n H H7 1.0000 0.5523 0.7800 0.9830 1.0000\n H H8 1.0000 0.0523 0.2200 0.0170 1.0000\n C C1 1.0000 0.4188 0.0733 0.9744 1.0000\n C C2 1.0000 0.9188 0.9267 0.0256 1.0000\n C C3 1.0000 0.5812 0.9267 0.0256 1.0000\n C C4 1.0000 0.0812 0.0733 0.9744 1.0000\n O O1 1.0000 0.3186 0.5547 0.6401 1.0000\n O O2 1.0000 0.8186 0.0055 0.2530 1.0000\n O O3 1.0000 0.6814 0.0055 0.2530 1.0000\n O O4 1.0000 0.1814 0.5547 0.6401 1.0000\n O O5 1.0000 0.4893 0.6887 0.6775 1.0000\n O O6 1.0000 0.9893 0.3113 0.3225 1.0000\n O O7 1.0000 0.5107 0.3113 0.3225 1.0000\n O O8 1.0000 0.0107 0.6887 0.6775 1.0000\n O O9 1.0000 0.4315 0.7432 0.2885 1.0000\n O O10 1.0000 0.9315 0.2568 0.7115 1.0000\n O O11 1.0000 0.5685 0.2568 0.7115 1.0000\n O O12 1.0000 0.0685 0.7432 0.2885 1.0000\n O O13 1.0000 0.2500 0.3632 0.9335 1.0000\n O O14 1.0000 0.7500 0.3149 0.4030 1.0000\n O O15 1.0000 0.2500 0.7701 0.2658 1.0000\n O O16 1.0000 0.7500 0.5342 0.8660 1.0000\n O O17 1.0000 0.3213 0.7318 0.0436 1.0000\n O O18 1.0000 0.8213 0.2359 0.8952 1.0000\n O O19 1.0000 0.6787 0.2359 0.8952 1.0000\n O O20 1.0000 0.1787 0.7318 0.0436 1.0000\n O O21 1.0000 0.3457 0.0744 0.2978 1.0000\n O O22 1.0000 0.8457 0.9256 0.7022 1.0000\n O O23 1.0000 0.6543 0.9256 0.7022 1.0000\n O O24 1.0000 0.1543 0.0744 0.2978 1.0000\n O O25 1.0000 0.4084 0.2906 0.6148 1.0000\n O O26 1.0000 0.9084 0.7094 0.3852 1.0000\n O O27 1.0000 0.5916 0.7094 0.3852 1.0000\n O O28 1.0000 0.0916 0.2906 0.6148 1.0000\n O O29 1.0000 0.3250 0.6859 0.0643 1.0000\n O O30 1.0000 0.8250 0.5952 0.1520 1.0000\n O O31 1.0000 0.6750 0.5952 0.1520 1.0000\n O O32 1.0000 0.1750 0.6859 0.0643 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4075cdb4-3f0f-4448-a482-4414969026a7", "mp_id": "mp-1198603", "action_prompt": "Rotate all surrounding atoms within 2.0592 angstrom of the center atom at index 46 by 282.9760 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2B5O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2B5O11\n_chemical_formula_sum 'Ba8 B20 O44'\n_cell_volume 910.7261\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2840 0.5317 0.9000 1\n Ba Ba1 1 0.7840 0.4683 0.6000 1\n Ba Ba2 1 0.7160 0.4683 0.1000 1\n Ba Ba3 1 0.2160 0.5317 0.4000 1\n Ba Ba4 1 0.4323 0.0981 0.6909 1\n Ba Ba5 1 0.9323 0.9019 0.8091 1\n Ba Ba6 1 0.5677 0.9019 0.3091 1\n Ba Ba7 1 0.0677 0.0981 0.1909 1\n B B8 1 0.2421 0.0238 0.8653 1\n B B9 1 0.7421 0.9762 0.6347 1\n B B10 1 0.7579 0.9762 0.1347 1\n B B11 1 0.2579 0.0238 0.3653 1\n B B12 1 0.5824 0.3604 0.7914 1\n B B13 1 0.0824 0.6396 0.7086 1\n B B14 1 0.4176 0.6396 0.2086 1\n B B15 1 0.9176 0.3604 0.2914 1\n B B16 1 0.6621 0.0135 0.8772 1\n B B17 1 0.1621 0.9865 0.6228 1\n B B18 1 0.3379 0.9865 0.1228 1\n B B19 1 0.8379 0.0135 0.3772 1\n B B20 1 0.3714 0.2678 0.2563 1\n B B21 1 0.8714 0.7322 0.2437 1\n B B22 1 0.6286 0.7322 0.7437 1\n B B23 1 0.1286 0.2678 0.7563 1\n B B24 1 0.4811 0.6405 0.7135 1\n B B25 1 0.9811 0.3595 0.7865 1\n B B26 1 0.5189 0.3595 0.2865 1\n B B27 1 0.0189 0.6405 0.2135 1\n O O28 1 0.5923 0.1532 0.8249 1\n O O29 1 0.0923 0.8468 0.6751 1\n O O30 1 0.4077 0.8468 0.1751 1\n O O31 1 0.9077 0.1532 0.3249 1\n O O32 1 0.5502 0.7807 0.6594 1\n O O33 1 0.0502 0.2193 0.8406 1\n O O34 1 0.4498 0.2193 0.3406 1\n O O35 1 0.9498 0.7807 0.1594 1\n O O36 1 0.3616 0.1971 0.1092 1\n O O37 1 0.8616 0.8029 0.3908 1\n O O38 1 0.6384 0.8029 0.8908 1\n O O39 1 0.1384 0.1971 0.6092 1\n O O40 1 0.3103 0.9626 0.9598 1\n O O41 1 0.8103 0.0374 0.5402 1\n O O42 1 0.6897 0.0374 0.0402 1\n O O43 1 0.1897 0.9626 0.4598 1\n O O44 1 0.3572 0.4992 0.2060 1\n O O45 1 0.8572 0.5008 0.2940 1\n O O46 1 0.6428 0.5008 0.7940 1\n O O47 1 0.1428 0.4992 0.7060 1\n O O48 1 0.1925 0.1791 0.8833 1\n O O49 1 0.6925 0.8209 0.6167 1\n O O50 1 0.8075 0.8209 0.1167 1\n O O51 1 0.3075 0.1791 0.3833 1\n O O52 1 0.2294 0.9243 0.7452 1\n O O53 1 0.7294 0.0757 0.7548 1\n O O54 1 0.7706 0.0757 0.2548 1\n O O55 1 0.2706 0.9243 0.2452 1\n O O56 1 0.5049 0.4270 0.7454 1\n O O57 1 0.0049 0.5730 0.7546 1\n O O58 1 0.4951 0.5730 0.2546 1\n O O59 1 0.9951 0.4270 0.2454 1\n O O60 1 0.4147 0.7056 0.5939 1\n O O61 1 0.9147 0.2944 0.9061 1\n O O62 1 0.5853 0.2944 0.4061 1\n O O63 1 0.0853 0.7056 0.0939 1\n O O64 1 0.4377 0.6886 0.8476 1\n O O65 1 0.9377 0.3114 0.6524 1\n O O66 1 0.5623 0.3114 0.1524 1\n O O67 1 0.0623 0.6886 0.3476 1\n O O68 1 0.3341 0.4342 0.6337 1\n O O69 1 0.8341 0.5658 0.8663 1\n O O70 1 0.6659 0.5658 0.3663 1\n O O71 1 0.1659 0.4342 0.1337 1\n", "output": "data_image0\n_chemical_formula_structural Ba8B20O44\n_chemical_formula_sum \"Ba8 B20 O44\"\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2840 0.5317 0.9000 1.0000\n Ba Ba2 1.0000 0.7840 0.4683 0.6000 1.0000\n Ba Ba3 1.0000 0.7160 0.4683 0.1000 1.0000\n Ba Ba4 1.0000 0.2160 0.5317 0.4000 1.0000\n Ba Ba5 1.0000 0.4323 0.0981 0.6909 1.0000\n Ba Ba6 1.0000 0.9323 0.9019 0.8091 1.0000\n Ba Ba7 1.0000 0.5677 0.9019 0.3091 1.0000\n Ba Ba8 1.0000 0.0677 0.0981 0.1909 1.0000\n B B1 1.0000 0.2421 0.0238 0.8653 1.0000\n B B2 1.0000 0.7421 0.9762 0.6347 1.0000\n B B3 1.0000 0.7579 0.9762 0.1347 1.0000\n B B4 1.0000 0.2579 0.0238 0.3653 1.0000\n B B5 1.0000 0.6305 0.4017 0.6722 1.0000\n B B6 1.0000 0.0824 0.6396 0.7086 1.0000\n B B7 1.0000 0.4176 0.6396 0.2086 1.0000\n B B8 1.0000 0.9176 0.3604 0.2914 1.0000\n B B9 1.0000 0.6621 0.0135 0.8772 1.0000\n B B10 1.0000 0.1621 0.9865 0.6228 1.0000\n B B11 1.0000 0.3379 0.9865 0.1228 1.0000\n B B12 1.0000 0.8379 0.0135 0.3772 1.0000\n B B13 1.0000 0.3714 0.2678 0.2563 1.0000\n B B14 1.0000 0.8714 0.7322 0.2437 1.0000\n B B15 1.0000 0.6634 0.7285 0.7543 1.0000\n B B16 1.0000 0.1286 0.2678 0.7563 1.0000\n B B17 1.0000 0.4811 0.6405 0.7135 1.0000\n B B18 1.0000 0.9811 0.3595 0.7865 1.0000\n B B19 1.0000 0.5189 0.3595 0.2865 1.0000\n B B20 1.0000 0.0189 0.6405 0.2135 1.0000\n O O1 1.0000 0.5923 0.1532 0.8249 1.0000\n O O2 1.0000 0.0923 0.8468 0.6751 1.0000\n O O3 1.0000 0.4077 0.8468 0.1751 1.0000\n O O4 1.0000 0.9077 0.1532 0.3249 1.0000\n O O5 1.0000 0.5502 0.7807 0.6594 1.0000\n O O6 1.0000 0.0502 0.2193 0.8406 1.0000\n O O7 1.0000 0.4498 0.2193 0.3406 1.0000\n O O8 1.0000 0.9498 0.7807 0.1594 1.0000\n O O9 1.0000 0.3616 0.1971 0.1092 1.0000\n O O10 1.0000 0.8616 0.8029 0.3908 1.0000\n O O11 1.0000 0.6384 0.8029 0.8908 1.0000\n O O12 1.0000 0.1384 0.1971 0.6092 1.0000\n O O13 1.0000 0.3103 0.9626 0.9598 1.0000\n O O14 1.0000 0.8103 0.0374 0.5402 1.0000\n O O15 1.0000 0.6897 0.0374 0.0402 1.0000\n O O16 1.0000 0.1897 0.9626 0.4598 1.0000\n O O17 1.0000 0.3572 0.4992 0.2060 1.0000\n O O18 1.0000 0.8572 0.5008 0.2940 1.0000\n O O19 1.0000 0.6428 0.5008 0.7940 1.0000\n O O20 1.0000 0.1428 0.4992 0.7060 1.0000\n O O21 1.0000 0.1925 0.1791 0.8833 1.0000\n O O22 1.0000 0.6925 0.8209 0.6167 1.0000\n O O23 1.0000 0.8075 0.8209 0.1167 1.0000\n O O24 1.0000 0.3075 0.1791 0.3833 1.0000\n O O25 1.0000 0.2294 0.9243 0.7452 1.0000\n O O26 1.0000 0.7294 0.0757 0.7548 1.0000\n O O27 1.0000 0.7706 0.0757 0.2548 1.0000\n O O28 1.0000 0.2706 0.9243 0.2452 1.0000\n O O29 1.0000 0.5049 0.4270 0.7454 1.0000\n O O30 1.0000 0.0049 0.5730 0.7546 1.0000\n O O31 1.0000 0.4951 0.5730 0.2546 1.0000\n O O32 1.0000 0.9951 0.4270 0.2454 1.0000\n O O33 1.0000 0.4147 0.7056 0.5939 1.0000\n O O34 1.0000 0.9147 0.2944 0.9061 1.0000\n O O35 1.0000 0.5853 0.2944 0.4061 1.0000\n O O36 1.0000 0.0853 0.7056 0.0939 1.0000\n O O37 1.0000 0.4377 0.6886 0.8476 1.0000\n O O38 1.0000 0.9377 0.3114 0.6524 1.0000\n O O39 1.0000 0.5623 0.3114 0.1524 1.0000\n O O40 1.0000 0.0623 0.6886 0.3476 1.0000\n O O41 1.0000 0.3341 0.4342 0.6337 1.0000\n O O42 1.0000 0.8341 0.5658 0.8663 1.0000\n O O43 1.0000 0.6659 0.5658 0.3663 1.0000\n O O44 1.0000 0.1659 0.4342 0.1337 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5cd30508-61f3-42b6-b551-c13a53acdf45", "mp_id": "mp-1198841", "action_prompt": "Rotate all surrounding atoms within 3.3492 angstrom of the center atom at index 33 by 130.8016 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbBi4BrO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi4BrO8\n_chemical_formula_sum 'Nb4 Bi16 Br4 O32'\n_cell_volume 940.7147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9983 0.2572 0.2497 1\n Nb Nb1 1 0.4983 0.7428 0.7503 1\n Nb Nb2 1 0.4983 0.7572 0.2503 1\n Nb Nb3 1 0.9983 0.2428 0.7497 1\n Bi Bi4 1 0.9855 0.6940 0.3401 1\n Bi Bi5 1 0.4855 0.3060 0.6599 1\n Bi Bi6 1 0.4855 0.1940 0.1599 1\n Bi Bi7 1 0.9855 0.8060 0.8401 1\n Bi Bi8 1 0.9978 0.2416 0.0726 1\n Bi Bi9 1 0.4978 0.7584 0.9274 1\n Bi Bi10 1 0.4978 0.7416 0.4274 1\n Bi Bi11 1 0.9978 0.2584 0.5726 1\n Bi Bi12 1 0.0274 0.6972 0.1584 1\n Bi Bi13 1 0.5274 0.3028 0.8416 1\n Bi Bi14 1 0.5274 0.1972 0.3416 1\n Bi Bi15 1 0.0274 0.8028 0.6584 1\n Bi Bi16 1 0.0163 0.2425 0.4274 1\n Bi Bi17 1 0.5163 0.7575 0.5726 1\n Bi Bi18 1 0.5163 0.7425 0.0726 1\n Bi Bi19 1 0.0163 0.2575 0.9274 1\n Br Br20 1 0.5053 0.2500 0.5015 1\n Br Br21 1 0.0053 0.7500 0.4985 1\n Br Br22 1 0.0053 0.7500 0.9985 1\n Br Br23 1 0.5053 0.2500 0.0015 1\n O O24 1 0.7518 0.9946 0.1102 1\n O O25 1 0.2518 0.0054 0.8898 1\n O O26 1 0.2518 0.4946 0.3898 1\n O O27 1 0.7518 0.5054 0.6102 1\n O O28 1 0.2546 0.0024 0.1084 1\n O O29 1 0.7546 0.9976 0.8916 1\n O O30 1 0.7546 0.5024 0.3916 1\n O O31 1 0.2546 0.4976 0.6084 1\n O O32 1 0.7621 0.4954 0.1093 1\n O O33 1 0.2621 0.5046 0.8907 1\n O O34 1 0.2621 0.9954 0.3907 1\n O O35 1 0.7621 0.0046 0.6093 1\n O O36 1 0.2556 0.5050 0.1079 1\n O O37 1 0.7556 0.4950 0.8921 1\n O O38 1 0.7556 0.0050 0.3921 1\n O O39 1 0.2556 0.9950 0.6079 1\n O O40 1 0.3939 0.8320 0.1874 1\n O O41 1 0.8939 0.1680 0.8126 1\n O O42 1 0.8939 0.3320 0.3126 1\n O O43 1 0.3939 0.6680 0.6874 1\n O O44 1 0.6134 0.8314 0.3121 1\n O O45 1 0.1134 0.1686 0.6879 1\n O O46 1 0.1134 0.3314 0.1879 1\n O O47 1 0.6134 0.6686 0.8121 1\n O O48 1 0.2453 0.5531 0.2678 1\n O O49 1 0.7453 0.4469 0.7322 1\n O O50 1 0.7453 0.0531 0.2322 1\n O O51 1 0.2453 0.9469 0.7678 1\n O O52 1 0.7417 0.5463 0.2329 1\n O O53 1 0.2417 0.4537 0.7671 1\n O O54 1 0.2417 0.0463 0.2671 1\n O O55 1 0.7417 0.9537 0.7329 1\n", "output": "data_image0\n_chemical_formula_structural Nb4Bi16Br4O32\n_chemical_formula_sum \"Nb4 Bi16 Br4 O32\"\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.9983 0.2572 0.2497 1.0000\n Nb Nb2 1.0000 0.4983 0.7428 0.7503 1.0000\n Nb Nb3 1.0000 0.4983 0.7572 0.2503 1.0000\n Nb Nb4 1.0000 0.9983 0.2428 0.7497 1.0000\n Bi Bi1 1.0000 0.9855 0.6940 0.3401 1.0000\n Bi Bi2 1.0000 0.4855 0.3060 0.6599 1.0000\n Bi Bi3 1.0000 0.4855 0.1940 0.1599 1.0000\n Bi Bi4 1.0000 0.9855 0.5096 0.9670 1.0000\n Bi Bi5 1.0000 0.9978 0.2416 0.0726 1.0000\n Bi Bi6 1.0000 0.4978 0.1922 0.9031 1.0000\n Bi Bi7 1.0000 0.4978 0.7416 0.4274 1.0000\n Bi Bi8 1.0000 0.9978 0.2584 0.5726 1.0000\n Bi Bi9 1.0000 0.0274 0.6972 0.1584 1.0000\n Bi Bi10 1.0000 0.5274 0.8326 0.8938 1.0000\n Bi Bi11 1.0000 0.5274 0.1972 0.3416 1.0000\n Bi Bi12 1.0000 0.0274 0.8028 0.6584 1.0000\n Bi Bi13 1.0000 0.0163 0.2425 0.4274 1.0000\n Bi Bi14 1.0000 0.5163 0.7575 0.5726 1.0000\n Bi Bi15 1.0000 0.5163 0.7425 0.0726 1.0000\n Bi Bi16 1.0000 0.0163 0.5195 0.8312 1.0000\n Br Br1 1.0000 0.5053 0.2500 0.5015 1.0000\n Br Br2 1.0000 0.0053 0.7501 0.4985 1.0000\n Br Br3 1.0000 0.0053 0.7500 0.9985 1.0000\n Br Br4 1.0000 0.5053 0.2501 0.0015 1.0000\n O O1 1.0000 0.7518 0.9946 0.1102 1.0000\n O O2 1.0000 0.2518 0.8343 0.8196 1.0000\n O O3 1.0000 0.2518 0.4946 0.3898 1.0000\n O O4 1.0000 0.7518 0.5054 0.6102 1.0000\n O O5 1.0000 0.2546 0.0024 0.1084 1.0000\n O O6 1.0000 0.7546 0.9976 0.8916 1.0000\n O O7 1.0000 0.7546 0.5024 0.3916 1.0000\n O O8 1.0000 0.2546 0.4976 0.6084 1.0000\n O O9 1.0000 0.7621 0.4954 0.1093 1.0000\n O O10 1.0000 0.2621 0.5046 0.8907 1.0000\n O O11 1.0000 0.2621 0.9954 0.3907 1.0000\n O O12 1.0000 0.7621 0.0046 0.6093 1.0000\n O O13 1.0000 0.2556 0.5050 0.1079 1.0000\n O O14 1.0000 0.7556 0.5054 0.8884 1.0000\n O O15 1.0000 0.7556 0.0050 0.3921 1.0000\n O O16 1.0000 0.2556 0.9950 0.6079 1.0000\n O O17 1.0000 0.3939 0.8320 0.1874 1.0000\n O O18 1.0000 0.8939 0.1680 0.8126 1.0000\n O O19 1.0000 0.8939 0.3320 0.3126 1.0000\n O O20 1.0000 0.3939 0.6680 0.6874 1.0000\n O O21 1.0000 0.6134 0.8314 0.3121 1.0000\n O O22 1.0000 0.1134 0.1686 0.6879 1.0000\n O O23 1.0000 0.1134 0.3314 0.1879 1.0000\n O O24 1.0000 0.6134 0.7112 0.9656 1.0000\n O O25 1.0000 0.2453 0.5531 0.2678 1.0000\n O O26 1.0000 0.7453 0.4469 0.7322 1.0000\n O O27 1.0000 0.7453 0.0531 0.2322 1.0000\n O O28 1.0000 0.2453 0.9469 0.7678 1.0000\n O O29 1.0000 0.7417 0.5463 0.2329 1.0000\n O O30 1.0000 0.2417 0.4537 0.7671 1.0000\n O O31 1.0000 0.2417 0.0463 0.2671 1.0000\n O O32 1.0000 0.7417 0.9537 0.7329 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a91d5585-7300-4e69-8b97-5e3be30959f7", "mp_id": "mp-1199018", "action_prompt": "Rotate all surrounding atoms within 3.4754 angstrom of the center atom at index 48 by 194.1928 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba4CrGa2(S3F2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CrGa2(S3F2)2\n_chemical_formula_sum 'Ba16 Cr4 Ga8 S24 F16'\n_cell_volume 1550.0580\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2687 0.7488 0.0782 1\n Ba Ba1 1 0.2313 0.2488 0.4218 1\n Ba Ba2 1 0.7313 0.2512 0.5782 1\n Ba Ba3 1 0.7687 0.7512 0.9218 1\n Ba Ba4 1 0.7313 0.2512 0.9218 1\n Ba Ba5 1 0.7687 0.7512 0.5782 1\n Ba Ba6 1 0.2687 0.7488 0.4218 1\n Ba Ba7 1 0.2313 0.2488 0.0782 1\n Ba Ba8 1 0.7564 0.0000 0.0779 1\n Ba Ba9 1 0.7436 0.5000 0.4221 1\n Ba Ba10 1 0.2436 1.0000 0.5779 1\n Ba Ba11 1 0.2564 0.5000 0.9221 1\n Ba Ba12 1 0.2436 1.0000 0.9221 1\n Ba Ba13 1 0.2564 0.5000 0.5779 1\n Ba Ba14 1 0.7564 0.0000 0.4221 1\n Ba Ba15 1 0.7436 0.5000 0.0779 1\n Cr Cr16 1 0.4973 0.1250 0.2500 1\n Cr Cr17 1 0.0027 0.6250 0.2500 1\n Cr Cr18 1 0.5027 0.8750 0.7500 1\n Cr Cr19 1 0.9973 0.3750 0.7500 1\n Ga Ga20 1 0.6547 0.7990 0.2500 1\n Ga Ga21 1 0.8453 0.2990 0.2500 1\n Ga Ga22 1 0.3453 0.2010 0.7500 1\n Ga Ga23 1 0.1547 0.7010 0.7500 1\n Ga Ga24 1 0.1517 0.9499 0.2500 1\n Ga Ga25 1 0.3483 0.4499 0.2500 1\n Ga Ga26 1 0.8483 0.0501 0.7500 1\n Ga Ga27 1 0.6517 0.5501 0.7500 1\n S S28 1 0.2835 0.0281 0.3482 1\n S S29 1 0.2165 0.5281 0.1518 1\n S S30 1 0.7165 0.9719 0.8482 1\n S S31 1 0.7835 0.4719 0.6518 1\n S S32 1 0.7165 0.9719 0.6518 1\n S S33 1 0.7835 0.4719 0.8482 1\n S S34 1 0.2835 0.0281 0.1518 1\n S S35 1 0.2165 0.5281 0.3482 1\n S S36 1 0.7887 0.7217 0.1517 1\n S S37 1 0.7113 0.2217 0.3483 1\n S S38 1 0.2113 0.2783 0.6517 1\n S S39 1 0.2887 0.7783 0.8483 1\n S S40 1 0.2113 0.2783 0.8483 1\n S S41 1 0.2887 0.7783 0.6517 1\n S S42 1 0.7887 0.7217 0.3483 1\n S S43 1 0.7113 0.2217 0.1517 1\n S S44 1 0.2841 0.7869 0.2500 1\n S S45 1 0.2159 0.2869 0.2500 1\n S S46 1 0.7159 0.2131 0.7500 1\n S S47 1 0.7841 0.7131 0.7500 1\n S S48 1 0.7814 0.9627 0.2500 1\n S S49 1 0.7186 0.4627 0.2500 1\n S S50 1 0.2186 0.0373 0.7500 1\n S S51 1 0.2814 0.5373 0.7500 1\n F F52 1 0.0133 0.8747 0.0036 1\n F F53 1 0.4867 0.3747 0.4964 1\n F F54 1 0.9867 0.1253 0.5036 1\n F F55 1 0.5133 0.6253 0.9964 1\n F F56 1 0.9867 0.1253 0.9964 1\n F F57 1 0.5133 0.6253 0.5036 1\n F F58 1 0.0133 0.8747 0.4964 1\n F F59 1 0.4867 0.3747 0.0036 1\n F F60 1 0.0108 0.6254 0.9983 1\n F F61 1 0.4892 0.1254 0.5017 1\n F F62 1 0.9892 0.3746 0.4983 1\n F F63 1 0.5108 0.8746 0.0017 1\n F F64 1 0.9892 0.3746 0.0017 1\n F F65 1 0.5108 0.8746 0.4983 1\n F F66 1 0.0108 0.6254 0.5017 1\n F F67 1 0.4892 0.1254 0.9983 1\n", "output": "data_image0\n_chemical_formula_structural Ba16Cr4Ga8S24F16\n_chemical_formula_sum \"Ba16 Cr4 Ga8 S24 F16\"\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2687 0.7488 0.0782 1.0000\n Ba Ba2 1.0000 0.2313 0.2488 0.4218 1.0000\n Ba Ba3 1.0000 0.7313 0.2512 0.5782 1.0000\n Ba Ba4 1.0000 0.7687 0.7512 0.9218 1.0000\n Ba Ba5 1.0000 0.7313 0.2512 0.9218 1.0000\n Ba Ba6 1.0000 0.7687 0.7512 0.5782 1.0000\n Ba Ba7 1.0000 0.2687 0.7488 0.4218 1.0000\n Ba Ba8 1.0000 0.2313 0.2488 0.0782 1.0000\n Ba Ba9 1.0000 0.3071 0.8931 0.0779 1.0000\n Ba Ba10 1.0000 0.7436 0.5000 0.4221 1.0000\n Ba Ba11 1.0000 0.2436 1.0000 0.5779 1.0000\n Ba Ba12 1.0000 0.2564 0.5000 0.9221 1.0000\n Ba Ba13 1.0000 0.2436 1.0000 0.9221 1.0000\n Ba Ba14 1.0000 0.2564 0.5000 0.5779 1.0000\n Ba Ba15 1.0000 0.3071 0.8931 0.4221 1.0000\n Ba Ba16 1.0000 0.7436 0.5000 0.0779 1.0000\n Cr Cr1 1.0000 0.4932 0.7420 0.2500 1.0000\n Cr Cr2 1.0000 0.0027 0.6250 0.2500 1.0000\n Cr Cr3 1.0000 0.5027 0.8750 0.7500 1.0000\n Cr Cr4 1.0000 0.9973 0.3750 0.7500 1.0000\n Ga Ga1 1.0000 0.9895 0.1067 0.2500 1.0000\n Ga Ga2 1.0000 0.8453 0.2990 0.2500 1.0000\n Ga Ga3 1.0000 0.3453 0.2010 0.7500 1.0000\n Ga Ga4 1.0000 0.1547 0.7010 0.7500 1.0000\n Ga Ga5 1.0000 0.3985 0.9024 0.2500 1.0000\n Ga Ga6 1.0000 0.3483 0.4499 0.2500 1.0000\n Ga Ga7 1.0000 0.8483 0.0501 0.7500 1.0000\n Ga Ga8 1.0000 0.6517 0.5501 0.7500 1.0000\n S S1 1.0000 0.2835 0.0281 0.3482 1.0000\n S S2 1.0000 0.2165 0.5281 0.1518 1.0000\n S S3 1.0000 0.7165 0.9719 0.8482 1.0000\n S S4 1.0000 0.7835 0.4719 0.6518 1.0000\n S S5 1.0000 0.7165 0.9719 0.6518 1.0000\n S S6 1.0000 0.7835 0.4719 0.8482 1.0000\n S S7 1.0000 0.2835 0.0281 0.1518 1.0000\n S S8 1.0000 0.2165 0.5281 0.3482 1.0000\n S S9 1.0000 0.7887 0.7217 0.1517 1.0000\n S S10 1.0000 0.7113 0.2217 0.3483 1.0000\n S S11 1.0000 0.2113 0.2783 0.6517 1.0000\n S S12 1.0000 0.2887 0.7783 0.8483 1.0000\n S S13 1.0000 0.2113 0.2783 0.8483 1.0000\n S S14 1.0000 0.2887 0.7783 0.6517 1.0000\n S S15 1.0000 0.7887 0.7217 0.3483 1.0000\n S S16 1.0000 0.7113 0.2217 0.1517 1.0000\n S S17 1.0000 0.2841 0.7869 0.2500 1.0000\n S S18 1.0000 0.2159 0.2869 0.2500 1.0000\n S S19 1.0000 0.7159 0.2131 0.7500 1.0000\n S S20 1.0000 0.7841 0.7131 0.7500 1.0000\n S S21 1.0000 0.7814 0.9627 0.2500 1.0000\n S S22 1.0000 0.7186 0.4627 0.2500 1.0000\n S S23 1.0000 0.2186 0.0373 0.7500 1.0000\n S S24 1.0000 0.2814 0.5373 0.7500 1.0000\n F F1 1.0000 0.0133 0.8747 0.0036 1.0000\n F F2 1.0000 0.4867 0.3747 0.4964 1.0000\n F F3 1.0000 0.9867 0.1253 0.5036 1.0000\n F F4 1.0000 0.5133 0.6253 0.9964 1.0000\n F F5 1.0000 0.9867 0.1253 0.9964 1.0000\n F F6 1.0000 0.5133 0.6253 0.5036 1.0000\n F F7 1.0000 0.0133 0.8747 0.4964 1.0000\n F F8 1.0000 0.4867 0.3747 0.0036 1.0000\n F F9 1.0000 0.0108 0.6254 0.9983 1.0000\n F F10 1.0000 0.4892 0.1254 0.5017 1.0000\n F F11 1.0000 0.9892 0.3746 0.4983 1.0000\n F F12 1.0000 0.5108 0.8746 0.0017 1.0000\n F F13 1.0000 0.9892 0.3746 0.0017 1.0000\n F F14 1.0000 0.5108 0.8746 0.4983 1.0000\n F F15 1.0000 0.0108 0.6254 0.5017 1.0000\n F F16 1.0000 0.4892 0.1254 0.9983 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "76c3a0d0-1e82-47d4-9f61-95b656d3d5fc", "mp_id": "mp-1199088", "action_prompt": "Rotate all surrounding atoms within 3.8133 angstrom of the center atom at index 33 by 225.1950 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb4Mo5(PO11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Mo5(PO11)2\n_chemical_formula_sum 'Rb8 Mo10 P4 O44'\n_cell_volume 1130.9420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0377 0.0377 -0.0000 1\n Rb Rb1 1 0.9623 0.9623 0.5000 1\n Rb Rb2 1 0.7047 0.2297 0.5987 1\n Rb Rb3 1 0.2297 0.7047 0.4013 1\n Rb Rb4 1 0.2953 0.7703 0.0987 1\n Rb Rb5 1 0.7703 0.2953 0.9013 1\n Rb Rb6 1 0.0829 0.9171 0.7500 1\n Rb Rb7 1 0.9171 0.0829 0.2500 1\n Mo Mo8 1 0.2924 0.5723 0.5924 1\n Mo Mo9 1 0.5723 0.2924 0.4076 1\n Mo Mo10 1 0.7076 0.4277 0.0924 1\n Mo Mo11 1 0.4277 0.7076 0.9076 1\n Mo Mo12 1 0.2625 0.7375 0.7500 1\n Mo Mo13 1 0.7375 0.2625 0.2500 1\n Mo Mo14 1 0.5207 0.4725 0.8569 1\n Mo Mo15 1 0.4725 0.5207 0.1431 1\n Mo Mo16 1 0.4793 0.5275 0.3569 1\n Mo Mo17 1 0.5275 0.4793 0.6431 1\n P P18 1 0.6892 0.8722 0.7340 1\n P P19 1 0.8722 0.6892 0.2660 1\n P P20 1 0.3108 0.1278 0.2340 1\n P P21 1 0.1278 0.3108 0.7660 1\n O O22 1 0.7725 0.8325 0.6850 1\n O O23 1 0.8325 0.7725 0.3150 1\n O O24 1 0.2275 0.1675 0.1850 1\n O O25 1 0.1675 0.2275 0.8150 1\n O O26 1 0.6118 0.7606 0.8118 1\n O O27 1 0.7606 0.6118 0.1882 1\n O O28 1 0.3882 0.2394 0.3118 1\n O O29 1 0.2394 0.3882 0.6882 1\n O O30 1 0.8762 0.1238 0.7500 1\n O O31 1 0.1238 0.8762 0.2500 1\n O O32 1 0.5203 0.8181 0.6937 1\n O O33 1 0.8181 0.5203 0.3063 1\n O O34 1 0.4797 0.1819 0.1937 1\n O O35 1 0.1819 0.4797 0.8063 1\n O O36 1 0.4833 0.5845 0.5746 1\n O O37 1 0.5845 0.4833 0.4254 1\n O O38 1 0.5167 0.4155 0.0746 1\n O O39 1 0.4155 0.5167 0.9254 1\n O O40 1 0.0748 0.3560 0.5379 1\n O O41 1 0.3560 0.0748 0.4621 1\n O O42 1 0.9252 0.6440 0.0379 1\n O O43 1 0.6440 0.9252 0.9621 1\n O O44 1 0.4219 0.7926 0.5406 1\n O O45 1 0.7926 0.4219 0.4594 1\n O O46 1 0.5781 0.2074 0.0406 1\n O O47 1 0.2074 0.5781 0.9594 1\n O O48 1 0.4477 0.8664 0.8367 1\n O O49 1 0.8664 0.4477 0.1633 1\n O O50 1 0.5523 0.1336 0.3367 1\n O O51 1 0.1336 0.5523 0.6633 1\n O O52 1 0.3839 0.9668 0.7103 1\n O O53 1 0.9668 0.3839 0.2897 1\n O O54 1 0.6161 0.0332 0.2103 1\n O O55 1 0.0332 0.6161 0.7897 1\n O O56 1 0.4154 0.2490 0.8922 1\n O O57 1 0.2490 0.4154 0.1078 1\n O O58 1 0.5846 0.7510 0.3922 1\n O O59 1 0.7510 0.5846 0.6078 1\n O O60 1 0.5447 0.4553 0.7500 1\n O O61 1 0.4553 0.5447 0.2500 1\n O O62 1 0.7856 0.6781 0.8831 1\n O O63 1 0.6781 0.7856 0.1169 1\n O O64 1 0.2144 0.3219 0.3831 1\n O O65 1 0.3219 0.2144 0.6169 1\n", "output": "data_image0\n_chemical_formula_structural Rb8Mo10P4O44\n_chemical_formula_sum \"Rb8 Mo10 P4 O44\"\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0377 0.0377 0.0000 1.0000\n Rb Rb2 1.0000 0.9623 0.9623 0.5000 1.0000\n Rb Rb3 1.0000 0.7047 0.2297 0.5987 1.0000\n Rb Rb4 1.0000 0.5980 0.7047 0.5522 1.0000\n Rb Rb5 1.0000 0.2953 0.7703 0.0987 1.0000\n Rb Rb6 1.0000 0.7703 0.2953 0.9013 1.0000\n Rb Rb7 1.0000 0.0829 0.9171 0.7500 1.0000\n Rb Rb8 1.0000 0.9171 0.0829 0.2500 1.0000\n Mo Mo1 1.0000 0.2924 0.5723 0.5924 1.0000\n Mo Mo2 1.0000 0.7990 0.2924 0.2614 1.0000\n Mo Mo3 1.0000 0.5154 0.4277 0.4723 1.0000\n Mo Mo4 1.0000 0.4277 0.7076 0.9076 1.0000\n Mo Mo5 1.0000 0.2625 0.7375 0.7500 1.0000\n Mo Mo6 1.0000 0.4547 0.2625 0.2921 1.0000\n Mo Mo7 1.0000 0.5207 0.4725 0.8569 1.0000\n Mo Mo8 1.0000 0.4725 0.5207 0.1431 1.0000\n Mo Mo9 1.0000 0.1265 0.5275 0.4170 1.0000\n Mo Mo10 1.0000 0.5275 0.4793 0.6431 1.0000\n P P1 1.0000 0.6892 0.8722 0.7340 1.0000\n P P2 1.0000 0.9636 0.6892 0.3694 1.0000\n P P3 1.0000 0.5519 0.1278 0.4386 1.0000\n P P4 1.0000 0.1278 0.3108 0.7660 1.0000\n O O1 1.0000 0.7725 0.8325 0.6850 1.0000\n O O2 1.0000 0.1639 0.7725 0.3801 1.0000\n O O3 1.0000 0.2275 0.1675 0.1850 1.0000\n O O4 1.0000 0.1675 0.2275 0.8150 1.0000\n O O5 1.0000 0.6118 0.7606 0.8118 1.0000\n O O6 1.0000 0.8440 0.6118 0.4452 1.0000\n O O7 1.0000 0.7425 0.2394 0.3891 1.0000\n O O8 1.0000 0.2394 0.3882 0.6882 1.0000\n O O9 1.0000 0.8762 0.1238 0.7500 1.0000\n O O10 1.0000 0.7284 0.8762 0.7623 1.0000\n O O11 1.0000 0.5203 0.8181 0.6937 1.0000\n O O12 1.0000 0.8181 0.5203 0.3063 1.0000\n O O13 1.0000 0.4593 0.1819 0.4138 1.0000\n O O14 1.0000 0.1819 0.4797 0.8063 1.0000\n O O15 1.0000 0.4833 0.5845 0.5746 1.0000\n O O16 1.0000 0.0732 0.4833 0.3089 1.0000\n O O17 1.0000 0.5167 0.4155 0.0746 1.0000\n O O18 1.0000 0.4155 0.5167 0.9254 1.0000\n O O19 1.0000 0.0748 0.3560 0.5379 1.0000\n O O20 1.0000 0.3560 0.0748 0.4621 1.0000\n O O21 1.0000 0.9252 0.6440 0.0379 1.0000\n O O22 1.0000 0.6440 0.9252 0.9621 1.0000\n O O23 1.0000 0.4219 0.7926 0.5406 1.0000\n O O24 1.0000 0.8825 0.4219 0.1756 1.0000\n O O25 1.0000 0.5781 0.2074 0.0406 1.0000\n O O26 1.0000 0.2074 0.5781 0.9594 1.0000\n O O27 1.0000 0.4477 0.8664 0.8367 1.0000\n O O28 1.0000 0.5151 0.4477 0.3617 1.0000\n O O29 1.0000 0.5114 0.1336 0.2657 1.0000\n O O30 1.0000 0.1336 0.5523 0.6633 1.0000\n O O31 1.0000 0.3839 0.9668 0.7103 1.0000\n O O32 1.0000 0.5065 0.3839 0.2083 1.0000\n O O33 1.0000 0.6161 0.0332 0.2103 1.0000\n O O34 1.0000 0.0332 0.6161 0.7897 1.0000\n O O35 1.0000 0.4154 0.2490 0.8922 1.0000\n O O36 1.0000 0.2490 0.4154 0.1078 1.0000\n O O37 1.0000 0.5846 0.7510 0.3922 1.0000\n O O38 1.0000 0.7510 0.5846 0.6078 1.0000\n O O39 1.0000 0.5447 0.4553 0.7500 1.0000\n O O40 1.0000 0.4553 0.5447 0.2500 1.0000\n O O41 1.0000 0.7856 0.6781 0.8831 1.0000\n O O42 1.0000 0.6781 0.7856 0.1169 1.0000\n O O43 1.0000 0.2144 0.3219 0.3831 1.0000\n O O44 1.0000 0.3219 0.2144 0.6169 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5eef5a7a-42d7-43b2-a753-deab485eeb8f", "mp_id": "mp-1199566", "action_prompt": "Rotate all surrounding atoms within 1.6261 angstrom of the center atom at index 21 by 292.8499 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlH10C3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlH10C3N\n_chemical_formula_sum 'Al4 H40 C12 N4'\n_cell_volume 652.1191\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.2230 0.5514 0.5232 1\n Al Al1 1 0.7230 0.9486 0.0232 1\n Al Al2 1 0.7770 0.4486 0.4768 1\n Al Al3 1 0.2770 0.0514 0.9768 1\n H H4 1 0.4296 0.4689 0.6037 1\n H H5 1 0.9296 0.0311 0.1037 1\n H H6 1 0.5704 0.5311 0.3963 1\n H H7 1 0.0704 0.9689 0.8963 1\n H H8 1 0.2551 0.6949 0.4877 1\n H H9 1 0.7551 0.8051 0.9877 1\n H H10 1 0.7449 0.3051 0.5123 1\n H H11 1 0.2449 0.1949 0.0123 1\n H H12 1 0.1975 0.2853 0.4439 1\n H H13 1 0.6975 0.2147 0.9439 1\n H H14 1 0.8025 0.7147 0.5561 1\n H H15 1 0.3025 0.7853 0.0561 1\n H H16 1 0.2641 0.3451 0.2953 1\n H H17 1 0.7641 0.1549 0.7953 1\n H H18 1 0.7359 0.6549 0.7047 1\n H H19 1 0.2359 0.8451 0.2047 1\n H H20 1 0.9957 0.2727 0.2948 1\n H H21 1 0.4957 0.2273 0.7948 1\n H H22 1 0.0043 0.7273 0.7052 1\n H H23 1 0.5043 0.7727 0.2052 1\n H H24 1 0.1389 0.5473 0.2195 1\n H H25 1 0.6389 0.9527 0.7195 1\n H H26 1 0.8611 0.4527 0.7805 1\n H H27 1 0.3611 0.0473 0.2805 1\n H H28 1 0.9132 0.6212 0.2787 1\n H H29 1 0.4132 0.8788 0.7787 1\n H H30 1 0.0868 0.3788 0.7213 1\n H H31 1 0.5868 0.1212 0.2213 1\n H H32 1 0.7683 0.5383 0.0626 1\n H H33 1 0.2683 0.9617 0.5626 1\n H H34 1 0.2317 0.4617 0.9374 1\n H H35 1 0.7317 0.0383 0.4374 1\n H H36 1 0.6442 0.4479 0.1748 1\n H H37 1 0.1442 0.0521 0.6748 1\n H H38 1 0.3558 0.5521 0.8252 1\n H H39 1 0.8558 0.9479 0.3252 1\n H H40 1 0.8722 0.3861 0.1055 1\n H H41 1 0.3722 0.1139 0.6055 1\n H H42 1 0.1278 0.6139 0.8945 1\n H H43 1 0.6278 0.8861 0.3945 1\n C C44 1 0.1270 0.3333 0.3521 1\n C C45 1 0.6270 0.1667 0.8521 1\n C C46 1 0.8730 0.6667 0.6479 1\n C C47 1 0.3730 0.8333 0.1479 1\n C C48 1 0.9783 0.5301 0.2546 1\n C C49 1 0.4783 0.9699 0.7546 1\n C C50 1 0.0217 0.4699 0.7454 1\n C C51 1 0.5217 0.0301 0.2454 1\n C C52 1 0.8059 0.4708 0.1440 1\n C C53 1 0.3059 0.0292 0.6440 1\n C C54 1 0.1941 0.5292 0.8560 1\n C C55 1 0.6941 0.9708 0.3560 1\n N N56 1 0.0334 0.4565 0.3788 1\n N N57 1 0.5334 0.0435 0.8788 1\n N N58 1 0.9666 0.5435 0.6212 1\n N N59 1 0.4666 0.9565 0.1212 1\n", "output": "data_image0\n_chemical_formula_structural Al4H40C12N4\n_chemical_formula_sum \"Al4 H40 C12 N4\"\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.2230 0.5514 0.5232 1.0000\n Al Al2 1.0000 0.7230 0.9486 0.0232 1.0000\n Al Al3 1.0000 0.7770 0.4486 0.4768 1.0000\n Al Al4 1.0000 0.2770 0.0514 0.9768 1.0000\n H H1 1.0000 0.4296 0.4689 0.6037 1.0000\n H H2 1.0000 0.9296 0.0311 0.1037 1.0000\n H H3 1.0000 0.5704 0.5311 0.3963 1.0000\n H H4 1.0000 0.0704 0.9689 0.8963 1.0000\n H H5 1.0000 0.2551 0.6949 0.4877 1.0000\n H H6 1.0000 0.7551 0.8051 0.9877 1.0000\n H H7 1.0000 0.7449 0.3051 0.5123 1.0000\n H H8 1.0000 0.2449 0.1949 0.0123 1.0000\n H H9 1.0000 0.1975 0.2853 0.4439 1.0000\n H H10 1.0000 0.6975 0.2147 0.9439 1.0000\n H H11 1.0000 0.8025 0.7147 0.5561 1.0000\n H H12 1.0000 0.3025 0.7853 0.0561 1.0000\n H H13 1.0000 0.2641 0.3451 0.2953 1.0000\n H H14 1.0000 0.7641 0.1549 0.7953 1.0000\n H H15 1.0000 0.7359 0.6549 0.7047 1.0000\n H H16 1.0000 0.2359 0.8451 0.2047 1.0000\n H H17 1.0000 0.9957 0.2727 0.2948 1.0000\n H H18 1.0000 0.4957 0.2273 0.7948 1.0000\n H H19 1.0000 0.0043 0.7273 0.7052 1.0000\n H H20 1.0000 0.5043 0.7727 0.2052 1.0000\n H H21 1.0000 0.1389 0.5473 0.2195 1.0000\n H H22 1.0000 0.6389 0.9527 0.7195 1.0000\n H H23 1.0000 0.8611 0.4527 0.7805 1.0000\n H H24 1.0000 0.3611 0.0473 0.2805 1.0000\n H H25 1.0000 0.9132 0.6212 0.2787 1.0000\n H H26 1.0000 0.4132 0.8788 0.7787 1.0000\n H H27 1.0000 0.0868 0.3788 0.7213 1.0000\n H H28 1.0000 0.5868 0.1212 0.2213 1.0000\n H H29 1.0000 0.7683 0.5383 0.0626 1.0000\n H H30 1.0000 0.2683 0.9617 0.5626 1.0000\n H H31 1.0000 0.2317 0.4617 0.9374 1.0000\n H H32 1.0000 0.7317 0.0383 0.4374 1.0000\n H H33 1.0000 0.6442 0.4479 0.1748 1.0000\n H H34 1.0000 0.1442 0.0521 0.6748 1.0000\n H H35 1.0000 0.3558 0.5521 0.8252 1.0000\n H H36 1.0000 0.8558 0.9479 0.3252 1.0000\n H H37 1.0000 0.8722 0.3861 0.1055 1.0000\n H H38 1.0000 0.3722 0.1139 0.6055 1.0000\n H H39 1.0000 0.1278 0.6139 0.8945 1.0000\n H H40 1.0000 0.6278 0.8861 0.3945 1.0000\n C C1 1.0000 0.1270 0.3333 0.3521 1.0000\n C C2 1.0000 0.6349 0.2538 0.8758 1.0000\n C C3 1.0000 0.8730 0.6667 0.6479 1.0000\n C C4 1.0000 0.3730 0.8333 0.1479 1.0000\n C C5 1.0000 0.9783 0.5301 0.2546 1.0000\n C C6 1.0000 0.4783 0.9699 0.7546 1.0000\n C C7 1.0000 0.0217 0.4699 0.7454 1.0000\n C C8 1.0000 0.5217 0.0301 0.2454 1.0000\n C C9 1.0000 0.8059 0.4708 0.1440 1.0000\n C C10 1.0000 0.3059 0.0292 0.6440 1.0000\n C C11 1.0000 0.1941 0.5292 0.8560 1.0000\n C C12 1.0000 0.6941 0.9708 0.3560 1.0000\n N N1 1.0000 0.0334 0.4565 0.3788 1.0000\n N N2 1.0000 0.5334 0.0435 0.8788 1.0000\n N N3 1.0000 0.9666 0.5435 0.6212 1.0000\n N N4 1.0000 0.4666 0.9565 0.1212 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f5e7aa04-b7d0-4a60-a8b5-c8d7d248e97f", "mp_id": "mp-1199672", "action_prompt": "Rotate all surrounding atoms within 2.3722 angstrom of the center atom at index 20 by 127.3294 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaGaBP2H3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaBP2H3O10\n_chemical_formula_sum 'Na2 Ga2 B2 P4 H6 O20'\n_cell_volume 360.0360\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1303 0.8697 0.2500 1\n Na Na1 1 0.8697 0.1303 0.7500 1\n Ga Ga2 1 0.0000 0.5000 0.0000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n B B4 1 0.4670 0.5330 0.7500 1\n B B5 1 0.5330 0.4670 0.2500 1\n P P6 1 0.2909 0.1623 0.8204 1\n P P7 1 0.8377 0.7091 0.6796 1\n P P8 1 0.7091 0.8377 0.1796 1\n P P9 1 0.1623 0.2909 0.3204 1\n H H10 1 0.5000 0.0000 0.0000 1\n H H11 1 0.0000 0.5000 0.5000 1\n H H12 1 0.3202 0.6964 0.9250 1\n H H13 1 0.3036 0.6798 0.5750 1\n H H14 1 0.6798 0.3036 0.0750 1\n H H15 1 0.6964 0.3202 0.4250 1\n O O16 1 0.0834 0.2734 0.1891 1\n O O17 1 0.7266 0.9166 0.3109 1\n O O18 1 0.9166 0.7266 0.8109 1\n O O19 1 0.2734 0.0834 0.6891 1\n O O20 1 0.4680 0.3154 0.7474 1\n O O21 1 0.6846 0.5320 0.7526 1\n O O22 1 0.5320 0.6846 0.2526 1\n O O23 1 0.3154 0.4680 0.2474 1\n O O24 1 0.3047 0.5715 0.8997 1\n O O25 1 0.4285 0.6953 0.6003 1\n O O26 1 0.6953 0.4285 0.1003 1\n O O27 1 0.5715 0.3047 0.3997 1\n O O28 1 0.3622 0.9704 0.9558 1\n O O29 1 0.0296 0.6378 0.5442 1\n O O30 1 0.6378 0.0296 0.0442 1\n O O31 1 0.9704 0.3622 0.4558 1\n O O32 1 0.0684 0.2833 0.8878 1\n O O33 1 0.7167 0.9316 0.6122 1\n O O34 1 0.9316 0.7167 0.1122 1\n O O35 1 0.2833 0.0684 0.3878 1\n", "output": "data_image0\n_chemical_formula_structural Na2Ga2B2P4H6O20\n_chemical_formula_sum \"Na2 Ga2 B2 P4 H6 O20\"\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1303 0.8697 0.2500 1.0000\n Na Na2 1.0000 0.8697 0.1303 0.7500 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.3658 0.5211 0.7808 1.0000\n B B2 1.0000 0.5330 0.4670 0.2500 1.0000\n P P1 1.0000 0.5986 0.2527 0.5869 1.0000\n P P2 1.0000 0.8377 0.7091 0.6796 1.0000\n P P3 1.0000 0.7091 0.8377 0.1796 1.0000\n P P4 1.0000 0.1623 0.2909 0.3204 1.0000\n H H1 1.0000 0.5000 0.0000 0.0000 1.0000\n H H2 1.0000 0.0000 0.5000 0.5000 1.0000\n H H3 1.0000 0.3202 0.6964 0.9250 1.0000\n H H4 1.0000 0.3036 0.6798 0.5750 1.0000\n H H5 1.0000 0.6798 0.3036 0.0750 1.0000\n H H6 1.0000 0.6964 0.3202 0.4250 1.0000\n O O1 1.0000 0.0834 0.2734 0.1891 1.0000\n O O2 1.0000 0.7266 0.9166 0.3109 1.0000\n O O3 1.0000 0.9166 0.7266 0.8109 1.0000\n O O4 1.0000 0.2734 0.0834 0.6891 1.0000\n O O5 1.0000 0.4680 0.3154 0.7474 1.0000\n O O6 1.0000 0.1765 0.4669 0.9208 1.0000\n O O7 1.0000 0.5320 0.6846 0.2526 1.0000\n O O8 1.0000 0.3154 0.4680 0.2474 1.0000\n O O9 1.0000 0.3047 0.5715 0.8997 1.0000\n O O10 1.0000 0.4285 0.6953 0.6003 1.0000\n O O11 1.0000 0.6953 0.4285 0.1003 1.0000\n O O12 1.0000 0.5715 0.3047 0.3997 1.0000\n O O13 1.0000 0.3622 0.9704 0.9558 1.0000\n O O14 1.0000 0.0296 0.6378 0.5442 1.0000\n O O15 1.0000 0.6378 0.0296 0.0442 1.0000\n O O16 1.0000 0.9704 0.3622 0.4558 1.0000\n O O17 1.0000 0.0684 0.2834 0.8878 1.0000\n O O18 1.0000 0.7166 0.9316 0.6122 1.0000\n O O19 1.0000 0.9316 0.7167 0.1122 1.0000\n O O20 1.0000 0.2833 0.0684 0.3878 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "aa92e09e-a5bc-4963-a2d3-275a0857776f", "mp_id": "mp-1200359", "action_prompt": "Rotate all surrounding atoms within 3.1283 angstrom of the center atom at index 0 by 259.7564 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na12(CuO2)7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na12(CuO2)7\n_chemical_formula_sum 'Na12 Cu7 O14'\n_cell_volume 422.1420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1623 0.6179 0.3834 1\n Na Na1 1 0.6178 0.1622 0.3835 1\n Na Na2 1 0.7673 0.4645 0.6117 1\n Na Na3 1 0.4645 0.7673 0.6117 1\n Na Na4 1 0.6243 0.6243 0.6185 1\n Na Na5 1 0.3043 0.4542 0.3890 1\n Na Na6 1 0.4542 0.3043 0.3890 1\n Na Na7 1 0.2486 0.8881 0.6408 1\n Na Na8 1 0.8882 0.2488 0.6408 1\n Na Na9 1 0.0274 0.8604 0.3350 1\n Na Na10 1 0.8604 0.0275 0.3351 1\n Na Na11 1 0.0562 0.0562 0.6712 1\n Cu Cu12 1 0.4601 0.0333 0.9964 1\n Cu Cu13 1 0.0333 0.4601 0.9964 1\n Cu Cu14 1 0.3349 0.1928 0.9716 1\n Cu Cu15 1 0.1928 0.3349 0.9716 1\n Cu Cu16 1 0.8810 0.5948 0.0239 1\n Cu Cu17 1 0.5949 0.8811 0.0239 1\n Cu Cu18 1 0.7387 0.7387 0.0336 1\n O O19 1 0.5696 -0.0004 0.7711 1\n O O20 1 -0.0004 0.5695 0.7711 1\n O O21 1 0.4654 0.9069 0.2519 1\n O O22 1 0.9069 0.4653 0.2519 1\n O O23 1 0.4584 0.1624 0.7387 1\n O O24 1 0.1624 0.4584 0.7387 1\n O O25 1 0.3209 0.3209 0.7239 1\n O O26 1 0.8801 0.7362 0.7737 1\n O O27 1 0.7362 0.8800 0.7737 1\n O O28 1 0.3522 0.0670 0.2270 1\n O O29 1 0.0670 0.3522 0.2270 1\n O O30 1 0.1857 0.1857 0.2299 1\n O O31 1 0.7558 0.6085 0.2770 1\n O O32 1 0.6085 0.7559 0.2770 1\n", "output": "data_image0\n_chemical_formula_structural Na12Cu7O14\n_chemical_formula_sum \"Na12 Cu7 O14\"\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1623 0.6179 0.3834 1.0000\n Na Na2 1.0000 0.6178 0.1622 0.3835 1.0000\n Na Na3 1.0000 0.7673 0.4645 0.6117 1.0000\n Na Na4 1.0000 0.1047 0.8202 0.6117 1.0000\n Na Na5 1.0000 0.6243 0.6243 0.6185 1.0000\n Na Na6 1.0000 0.4998 0.0020 0.3890 1.0000\n Na Na7 1.0000 0.4542 0.3043 0.3890 1.0000\n Na Na8 1.0000 0.7539 0.3765 0.6408 1.0000\n Na Na9 1.0000 0.1483 0.9984 0.6408 1.0000\n Na Na10 1.0000 0.0274 0.8604 0.3350 1.0000\n Na Na11 1.0000 0.8604 0.0275 0.3351 1.0000\n Na Na12 1.0000 0.0562 0.0562 0.6712 1.0000\n Cu Cu1 1.0000 0.4601 0.0333 0.9964 1.0000\n Cu Cu2 1.0000 0.0330 0.5028 0.9964 1.0000\n Cu Cu3 1.0000 0.3349 0.1928 0.9716 1.0000\n Cu Cu4 1.0000 0.1928 0.3349 0.9716 1.0000\n Cu Cu5 1.0000 0.8810 0.5948 0.0239 1.0000\n Cu Cu6 1.0000 0.5949 0.8811 0.0239 1.0000\n Cu Cu7 1.0000 0.7387 0.7387 0.0336 1.0000\n O O1 1.0000 0.5696 0.9996 0.7711 1.0000\n O O2 1.0000 0.7408 0.7580 0.7711 1.0000\n O O3 1.0000 0.0560 0.7301 0.2519 1.0000\n O O4 1.0000 0.0188 0.8499 0.2519 1.0000\n O O5 1.0000 0.4584 0.1624 0.7387 1.0000\n O O6 1.0000 0.2411 0.7332 0.7387 1.0000\n O O7 1.0000 0.3209 0.3209 0.7239 1.0000\n O O8 1.0000 0.8801 0.7362 0.7737 1.0000\n O O9 1.0000 0.7362 0.8800 0.7737 1.0000\n O O10 1.0000 0.3522 0.0670 0.2270 1.0000\n O O11 1.0000 0.5168 0.8222 0.2270 1.0000\n O O12 1.0000 0.1857 0.1857 0.2299 1.0000\n O O13 1.0000 0.7558 0.6085 0.2770 1.0000\n O O14 1.0000 0.6085 0.7559 0.2770 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6a3deb8d-4127-4956-b7cc-e1dc1d449d09", "mp_id": "mp-1200542", "action_prompt": "Rotate all surrounding atoms within 2.0729 angstrom of the center atom at index 28 by 205.0363 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ThUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUP4H4(CO8)2\n_chemical_formula_sum 'Th2 U2 P8 H8 C4 O32'\n_cell_volume 838.5518\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.2500 0.6849 0.3972 1\n Th Th1 1 0.7500 0.3151 0.6028 1\n U U2 1 0.5000 0.5000 0.0000 1\n U U3 1 0.0000 0.5000 0.0000 1\n P P4 1 0.3643 0.1936 0.2797 1\n P P5 1 0.8643 0.8064 0.7203 1\n P P6 1 0.6357 0.8064 0.7203 1\n P P7 1 0.1357 0.1936 0.2797 1\n P P8 1 0.3748 0.9034 0.6883 1\n P P9 1 0.8748 0.0966 0.3117 1\n P P10 1 0.6252 0.0966 0.3117 1\n P P11 1 0.1252 0.9034 0.6883 1\n H H12 1 0.4496 0.9520 0.4336 1\n H H13 1 0.9496 0.0480 0.5664 1\n H H14 1 0.5504 0.0480 0.5664 1\n H H15 1 0.0504 0.9520 0.4336 1\n H H16 1 0.4443 0.2213 0.5154 1\n H H17 1 0.9443 0.7787 0.4846 1\n H H18 1 0.5557 0.7787 0.4846 1\n H H19 1 0.0557 0.2213 0.5154 1\n C C20 1 0.4157 0.0754 0.4805 1\n C C21 1 0.9157 0.9246 0.5195 1\n C C22 1 0.5843 0.9246 0.5195 1\n C C23 1 0.0843 0.0754 0.4805 1\n O O24 1 0.3249 0.4051 0.3246 1\n O O25 1 0.8249 0.5949 0.6754 1\n O O26 1 0.6751 0.5949 0.6754 1\n O O27 1 0.1751 0.4051 0.3246 1\n O O28 1 0.4102 0.2825 0.1125 1\n O O29 1 0.9102 0.7175 0.8875 1\n O O30 1 0.5898 0.7175 0.8875 1\n O O31 1 0.0898 0.2825 0.1125 1\n O O32 1 0.3197 0.9915 0.2515 1\n O O33 1 0.8197 0.0085 0.7485 1\n O O34 1 0.6803 0.0085 0.7485 1\n O O35 1 0.1803 0.9915 0.2515 1\n O O36 1 0.4300 0.7794 0.8178 1\n O O37 1 0.9301 0.2206 0.1822 1\n O O38 1 0.5699 0.2206 0.1822 1\n O O39 1 0.0699 0.7794 0.8178 1\n O O40 1 0.3351 0.0683 0.7883 1\n O O41 1 0.8351 0.9317 0.2117 1\n O O42 1 0.6649 0.9317 0.2117 1\n O O43 1 0.1649 0.0683 0.7883 1\n O O44 1 0.3269 0.7281 0.6298 1\n O O45 1 0.8269 0.2719 0.3702 1\n O O46 1 0.6731 0.2719 0.3702 1\n O O47 1 0.1731 0.7281 0.6298 1\n O O48 1 0.4942 0.6453 0.1931 1\n O O49 1 0.9942 0.3547 0.8069 1\n O O50 1 0.5058 0.3547 0.8069 1\n O O51 1 0.0058 0.6453 0.1931 1\n O O52 1 0.2500 0.2645 0.6369 1\n O O53 1 0.7500 0.7355 0.3631 1\n O O54 1 0.2500 0.5866 0.0864 1\n O O55 1 0.7500 0.4134 0.9136 1\n", "output": "data_image0\n_chemical_formula_structural Th2U2P8H8C4O32\n_chemical_formula_sum \"Th2 U2 P8 H8 C4 O32\"\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.2500 0.6849 0.3972 1.0000\n Th Th2 1.0000 0.7500 0.3151 0.6028 1.0000\n U U1 1.0000 0.5000 0.5000 0.0000 1.0000\n U U2 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.4564 0.1980 0.2797 1.0000\n P P2 1.0000 0.8643 0.8064 0.7203 1.0000\n P P3 1.0000 0.6357 0.8064 0.7203 1.0000\n P P4 1.0000 0.1357 0.1936 0.2797 1.0000\n P P5 1.0000 0.3748 0.9034 0.6883 1.0000\n P P6 1.0000 0.8748 0.0966 0.3117 1.0000\n P P7 1.0000 0.6252 0.0966 0.3117 1.0000\n P P8 1.0000 0.1252 0.9034 0.6883 1.0000\n H H1 1.0000 0.4496 0.9520 0.4336 1.0000\n H H2 1.0000 0.9496 0.0480 0.5664 1.0000\n H H3 1.0000 0.5504 0.0480 0.5664 1.0000\n H H4 1.0000 0.0504 0.9520 0.4336 1.0000\n H H5 1.0000 0.4443 0.2213 0.5154 1.0000\n H H6 1.0000 0.9443 0.7787 0.4846 1.0000\n H H7 1.0000 0.5557 0.7787 0.4846 1.0000\n H H8 1.0000 0.0557 0.2213 0.5154 1.0000\n C C1 1.0000 0.4157 0.0754 0.4805 1.0000\n C C2 1.0000 0.9157 0.9246 0.5195 1.0000\n C C3 1.0000 0.5843 0.9246 0.5195 1.0000\n C C4 1.0000 0.0843 0.0754 0.4805 1.0000\n O O1 1.0000 0.3249 0.4051 0.3246 1.0000\n O O2 1.0000 0.8249 0.5949 0.6754 1.0000\n O O3 1.0000 0.6751 0.5949 0.6754 1.0000\n O O4 1.0000 0.1751 0.4051 0.3246 1.0000\n O O5 1.0000 0.4102 0.2825 0.1125 1.0000\n O O6 1.0000 0.9102 0.7175 0.8875 1.0000\n O O7 1.0000 0.5898 0.7175 0.8875 1.0000\n O O8 1.0000 0.0898 0.2825 0.1125 1.0000\n O O9 1.0000 0.3197 0.9915 0.2515 1.0000\n O O10 1.0000 0.8197 0.0085 0.7485 1.0000\n O O11 1.0000 0.6803 0.0085 0.7485 1.0000\n O O12 1.0000 0.1803 0.9915 0.2515 1.0000\n O O13 1.0000 0.4300 0.7794 0.8178 1.0000\n O O14 1.0000 0.9301 0.2206 0.1822 1.0000\n O O15 1.0000 0.5699 0.2206 0.1822 1.0000\n O O16 1.0000 0.0699 0.7794 0.8178 1.0000\n O O17 1.0000 0.3351 0.0683 0.7883 1.0000\n O O18 1.0000 0.8351 0.9317 0.2117 1.0000\n O O19 1.0000 0.6649 0.9317 0.2117 1.0000\n O O20 1.0000 0.1649 0.0683 0.7883 1.0000\n O O21 1.0000 0.3269 0.7281 0.6298 1.0000\n O O22 1.0000 0.8269 0.2719 0.3702 1.0000\n O O23 1.0000 0.6731 0.2719 0.3702 1.0000\n O O24 1.0000 0.1731 0.7281 0.6298 1.0000\n O O25 1.0000 0.4942 0.6453 0.1931 1.0000\n O O26 1.0000 0.9942 0.3547 0.8069 1.0000\n O O27 1.0000 0.5058 0.3547 0.8069 1.0000\n O O28 1.0000 0.0058 0.6453 0.1931 1.0000\n O O29 1.0000 0.2500 0.2645 0.6369 1.0000\n O O30 1.0000 0.7500 0.7355 0.3631 1.0000\n O O31 1.0000 0.2500 0.5866 0.0864 1.0000\n O O32 1.0000 0.7500 0.4134 0.9136 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "93f72b6c-1e14-4ff3-9428-5834d95f6960", "mp_id": "mp-1200692", "action_prompt": "Rotate all surrounding atoms within 3.2260 angstrom of the center atom at index 7 by 69.4493 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si17 C17'\n_cell_volume 350.6802\n_cell_formula_units_Z 17\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0000 0.0000 1.0000 1\n Si Si1 1 0.9608 0.9608 0.1176 1\n Si Si2 1 0.8824 0.8824 0.3529 1\n Si Si3 1 0.8431 0.8431 0.4706 1\n Si Si4 1 0.7647 0.7647 0.7058 1\n Si Si5 1 0.7255 0.7255 0.8235 1\n Si Si6 1 0.6470 0.6470 0.0588 1\n Si Si7 1 0.5882 0.5882 0.2353 1\n Si Si8 1 0.5294 0.5294 0.4117 1\n Si Si9 1 0.4706 0.4706 0.5882 1\n Si Si10 1 0.4118 0.4118 0.7647 1\n Si Si11 1 0.3530 0.3530 0.9412 1\n Si Si12 1 0.2745 0.2745 0.1764 1\n Si Si13 1 0.2353 0.2353 0.2941 1\n Si Si14 1 0.1569 0.1569 0.5293 1\n Si Si15 1 0.1176 0.1176 0.6471 1\n Si Si16 1 0.0392 0.0392 0.8823 1\n C C17 1 0.9853 0.9853 0.0441 1\n C C18 1 0.9461 0.9461 0.1618 1\n C C19 1 0.8677 0.8677 0.3970 1\n C C20 1 0.8284 0.8284 0.5147 1\n C C21 1 0.7500 0.7500 0.7499 1\n C C22 1 0.7108 0.7108 0.8677 1\n C C23 1 0.6323 0.6323 0.1030 1\n C C24 1 0.5735 0.5735 0.2795 1\n C C25 1 0.5147 0.5147 0.4560 1\n C C26 1 0.4558 0.4558 0.6325 1\n C C27 1 0.3970 0.3970 0.8089 1\n C C28 1 0.3382 0.3382 0.9854 1\n C C29 1 0.2598 0.2598 0.2205 1\n C C30 1 0.2206 0.2206 0.3382 1\n C C31 1 0.1422 0.1422 0.5735 1\n C C32 1 0.1029 0.1029 0.6912 1\n C C33 1 0.0245 0.0245 0.9264 1\n", "output": "data_image0\n_chemical_formula_structural Si17C17\n_chemical_formula_sum \"Si17 C17\"\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0000 0.0000 1.0000 1.0000\n Si Si2 1.0000 0.9608 0.9608 0.1176 1.0000\n Si Si3 1.0000 0.8824 0.8824 0.3529 1.0000\n Si Si4 1.0000 0.8431 0.8431 0.4706 1.0000\n Si Si5 1.0000 0.7647 0.7647 0.7058 1.0000\n Si Si6 1.0000 0.7255 0.7255 0.8235 1.0000\n Si Si7 1.0000 0.6470 0.6470 0.0588 1.0000\n Si Si8 1.0000 0.5882 0.5882 0.2353 1.0000\n Si Si9 1.0000 0.5294 0.5294 0.4117 1.0000\n Si Si10 1.0000 0.4706 0.4706 0.5882 1.0000\n Si Si11 1.0000 0.4118 0.4118 0.7647 1.0000\n Si Si12 1.0000 0.3530 0.3530 0.9412 1.0000\n Si Si13 1.0000 0.7176 0.3696 0.1952 1.0000\n Si Si14 1.0000 0.5887 0.5861 0.2365 1.0000\n Si Si15 1.0000 0.1569 0.1569 0.5293 1.0000\n Si Si16 1.0000 0.1176 0.1176 0.6471 1.0000\n Si Si17 1.0000 0.0392 0.0392 0.8823 1.0000\n C C1 1.0000 0.9853 0.9853 0.0441 1.0000\n C C2 1.0000 0.9461 0.9461 0.1618 1.0000\n C C3 1.0000 0.8677 0.8677 0.3970 1.0000\n C C4 1.0000 0.8284 0.8284 0.5147 1.0000\n C C5 1.0000 0.7500 0.7500 0.7499 1.0000\n C C6 1.0000 0.7108 0.7108 0.8677 1.0000\n C C7 1.0000 0.6323 0.6323 0.1030 1.0000\n C C8 1.0000 0.9157 0.9178 0.2508 1.0000\n C C9 1.0000 0.5147 0.5147 0.4560 1.0000\n C C10 1.0000 0.4558 0.4558 0.6325 1.0000\n C C11 1.0000 0.3970 0.3970 0.8089 1.0000\n C C12 1.0000 0.3382 0.3382 0.9854 1.0000\n C C13 1.0000 0.0441 0.7012 0.2106 1.0000\n C C14 1.0000 0.2206 0.2206 0.3382 1.0000\n C C15 1.0000 0.1422 0.1422 0.5735 1.0000\n C C16 1.0000 0.1029 0.1029 0.6912 1.0000\n C C17 1.0000 0.0245 0.0245 0.9264 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c8f23a74-9bbb-4957-9f2d-35427b52e8a9", "mp_id": "mp-1200758", "action_prompt": "Rotate all surrounding atoms within 3.3042 angstrom of the center atom at index 36 by 123.3607 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3V2(SeO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3V2(SeO4)4\n_chemical_formula_sum 'Ba12 V8 Se16 O64'\n_cell_volume 1684.4187\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6754 0.6668 0.5838 1\n Ba Ba1 1 0.8246 0.6668 0.0838 1\n Ba Ba2 1 0.3246 0.3332 0.4162 1\n Ba Ba3 1 0.1754 0.3332 0.9162 1\n Ba Ba4 1 0.6924 0.1150 0.1450 1\n Ba Ba5 1 0.8076 0.1150 0.6450 1\n Ba Ba6 1 0.3076 0.8850 0.8550 1\n Ba Ba7 1 0.1924 0.8850 0.3550 1\n Ba Ba8 1 0.9101 0.0089 0.3928 1\n Ba Ba9 1 0.5899 0.0089 0.8928 1\n Ba Ba10 1 0.0899 0.9911 0.6072 1\n Ba Ba11 1 0.4101 0.9911 0.1072 1\n V V12 1 0.7910 0.6189 0.3827 1\n V V13 1 0.7090 0.6189 0.8827 1\n V V14 1 0.2090 0.3811 0.6173 1\n V V15 1 0.2910 0.3811 0.1173 1\n V V16 1 0.5077 0.0378 0.3445 1\n V V17 1 0.9923 0.0378 0.8445 1\n V V18 1 0.4923 0.9622 0.6555 1\n V V19 1 0.0077 0.9622 0.1555 1\n Se Se20 1 0.6201 0.6697 0.2205 1\n Se Se21 1 0.8799 0.6697 0.7205 1\n Se Se22 1 0.3799 0.3303 0.7795 1\n Se Se23 1 0.1201 0.3303 0.2795 1\n Se Se24 1 0.9546 0.4670 0.3911 1\n Se Se25 1 0.5454 0.4670 0.8911 1\n Se Se26 1 0.0454 0.5330 0.6089 1\n Se Se27 1 0.4546 0.5330 0.1089 1\n Se Se28 1 0.4381 0.6799 0.4446 1\n Se Se29 1 0.0619 0.6799 0.9446 1\n Se Se30 1 0.5619 0.3201 0.5554 1\n Se Se31 1 0.9381 0.3201 0.0554 1\n Se Se32 1 0.6942 0.2008 0.3672 1\n Se Se33 1 0.8058 0.2008 0.8672 1\n Se Se34 1 0.3058 0.7992 0.6328 1\n Se Se35 1 0.1942 0.7992 0.1328 1\n O O36 1 0.7256 0.7227 0.2459 1\n O O37 1 0.7744 0.7227 0.7459 1\n O O38 1 0.2744 0.2773 0.7541 1\n O O39 1 0.2256 0.2773 0.2541 1\n O O40 1 0.5786 0.8830 0.1476 1\n O O41 1 0.9214 0.8830 0.6476 1\n O O42 1 0.4214 0.1170 0.8524 1\n O O43 1 0.0786 0.1170 0.3524 1\n O O44 1 0.6467 0.6522 0.1154 1\n O O45 1 0.8533 0.6522 0.6154 1\n O O46 1 0.3533 0.3478 0.8846 1\n O O47 1 0.1467 0.3478 0.3846 1\n O O48 1 0.8956 0.5033 0.4797 1\n O O49 1 0.6044 0.5033 0.9797 1\n O O50 1 0.1044 0.4967 0.5203 1\n O O51 1 0.3956 0.4967 0.0203 1\n O O52 1 0.8620 0.5413 0.3035 1\n O O53 1 0.6380 0.5413 0.8035 1\n O O54 1 0.1380 0.4587 0.6965 1\n O O55 1 0.3620 0.4587 0.1965 1\n O O56 1 0.9475 0.2392 0.4640 1\n O O57 1 0.5525 0.2392 0.9640 1\n O O58 1 0.0525 0.7608 0.5360 1\n O O59 1 0.4475 0.7608 0.0360 1\n O O60 1 0.7898 0.8080 0.3784 1\n O O61 1 0.7102 0.8080 0.8784 1\n O O62 1 0.2102 0.1920 0.6216 1\n O O63 1 0.2898 0.1920 0.1216 1\n O O64 1 0.7240 0.4657 0.4854 1\n O O65 1 0.7760 0.4657 0.9854 1\n O O66 1 0.2760 0.5343 0.5146 1\n O O67 1 0.2240 0.5343 0.0146 1\n O O68 1 0.3959 0.9029 0.3721 1\n O O69 1 0.1041 0.9029 0.8721 1\n O O70 1 0.6041 0.0971 0.6279 1\n O O71 1 0.8959 0.0971 0.1279 1\n O O72 1 0.5417 0.7708 0.4256 1\n O O73 1 0.9583 0.7708 0.9256 1\n O O74 1 0.4583 0.2292 0.5744 1\n O O75 1 0.0417 0.2292 0.0744 1\n O O76 1 0.4316 0.6372 0.3471 1\n O O77 1 0.0684 0.6372 0.8471 1\n O O78 1 0.5684 0.3628 0.6529 1\n O O79 1 0.9316 0.3628 0.1529 1\n O O80 1 0.6302 0.0363 0.3678 1\n O O81 1 0.8698 0.0363 0.8678 1\n O O82 1 0.3698 0.9637 0.6322 1\n O O83 1 0.1302 0.9637 0.1322 1\n O O84 1 0.7549 0.0545 0.4844 1\n O O85 1 0.7451 0.0545 0.9844 1\n O O86 1 0.2451 0.9455 0.5156 1\n O O87 1 0.2549 0.9455 0.0156 1\n O O88 1 0.7602 0.2588 0.2579 1\n O O89 1 0.7398 0.2588 0.7579 1\n O O90 1 0.2398 0.7412 0.7421 1\n O O91 1 0.2602 0.7412 0.2421 1\n O O92 1 0.5073 0.1540 0.2022 1\n O O93 1 0.9927 0.1540 0.7022 1\n O O94 1 0.4927 0.8460 0.7978 1\n O O95 1 0.0073 0.8460 0.2978 1\n O O96 1 0.4741 0.1717 0.3797 1\n O O97 1 0.0259 0.1717 0.8797 1\n O O98 1 0.5259 0.8283 0.6203 1\n O O99 1 0.9741 0.8283 0.1203 1\n", "output": "data_image0\n_chemical_formula_structural Ba12V8Se16O64\n_chemical_formula_sum \"Ba12 V8 Se16 O64\"\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6754 0.6668 0.5838 1.0000\n Ba Ba2 1.0000 0.7729 0.1333 0.0838 1.0000\n Ba Ba3 1.0000 0.3246 0.3332 0.4162 1.0000\n Ba Ba4 1.0000 0.1754 0.3332 0.9162 1.0000\n Ba Ba5 1.0000 0.0859 0.1573 0.1450 1.0000\n Ba Ba6 1.0000 0.8076 0.1150 0.6450 1.0000\n Ba Ba7 1.0000 0.3076 0.8850 0.8550 1.0000\n Ba Ba8 1.0000 0.1924 0.8850 0.3550 1.0000\n Ba Ba9 1.0000 0.9101 0.0089 0.3928 1.0000\n Ba Ba10 1.0000 0.5899 0.0089 0.8928 1.0000\n Ba Ba11 1.0000 0.0899 0.9911 0.6072 1.0000\n Ba Ba12 1.0000 0.4101 0.9911 0.1072 1.0000\n V V1 1.0000 0.6771 0.6728 0.3827 1.0000\n V V2 1.0000 0.7090 0.6189 0.8827 1.0000\n V V3 1.0000 0.2090 0.3811 0.6173 1.0000\n V V4 1.0000 0.2910 0.3811 0.1173 1.0000\n V V5 1.0000 0.5077 0.0378 0.3445 1.0000\n V V6 1.0000 0.9923 0.0378 0.8445 1.0000\n V V7 1.0000 0.4923 0.9622 0.6555 1.0000\n V V8 1.0000 0.0077 0.9622 0.1555 1.0000\n Se Se1 1.0000 0.8210 0.6379 0.2205 1.0000\n Se Se2 1.0000 0.8799 0.6697 0.7205 1.0000\n Se Se3 1.0000 0.3799 0.3303 0.7795 1.0000\n Se Se4 1.0000 0.1201 0.3303 0.2795 1.0000\n Se Se5 1.0000 0.9546 0.4670 0.3911 1.0000\n Se Se6 1.0000 0.5454 0.4670 0.8911 1.0000\n Se Se7 1.0000 0.0454 0.5330 0.6089 1.0000\n Se Se8 1.0000 0.4546 0.5330 0.1089 1.0000\n Se Se9 1.0000 0.4381 0.6799 0.4446 1.0000\n Se Se10 1.0000 0.0619 0.6799 0.9446 1.0000\n Se Se11 1.0000 0.5619 0.3201 0.5554 1.0000\n Se Se12 1.0000 0.9381 0.3201 0.0554 1.0000\n Se Se13 1.0000 0.6942 0.2008 0.3672 1.0000\n Se Se14 1.0000 0.8058 0.2008 0.8672 1.0000\n Se Se15 1.0000 0.3058 0.7992 0.6328 1.0000\n Se Se16 1.0000 0.1942 0.7992 0.1328 1.0000\n O O1 1.0000 0.7256 0.7227 0.2459 1.0000\n O O2 1.0000 0.7744 0.7227 0.7459 1.0000\n O O3 1.0000 0.2744 0.2773 0.7541 1.0000\n O O4 1.0000 0.2256 0.2773 0.2541 1.0000\n O O5 1.0000 0.7736 0.5680 0.1476 1.0000\n O O6 1.0000 0.9214 0.8830 0.6476 1.0000\n O O7 1.0000 0.4214 0.1170 0.8524 1.0000\n O O8 1.0000 0.0786 0.1170 0.3524 1.0000\n O O9 1.0000 0.8633 0.8398 0.1154 1.0000\n O O10 1.0000 0.8533 0.6522 0.6154 1.0000\n O O11 1.0000 0.3533 0.3478 0.8846 1.0000\n O O12 1.0000 0.1467 0.3478 0.3846 1.0000\n O O13 1.0000 0.8956 0.5033 0.4797 1.0000\n O O14 1.0000 0.6044 0.5033 0.9797 1.0000\n O O15 1.0000 0.1044 0.4967 0.5203 1.0000\n O O16 1.0000 0.3956 0.4967 0.0203 1.0000\n O O17 1.0000 0.7123 0.9335 0.3035 1.0000\n O O18 1.0000 0.6380 0.5413 0.8035 1.0000\n O O19 1.0000 0.1380 0.4587 0.6965 1.0000\n O O20 1.0000 0.3620 0.4587 0.1965 1.0000\n O O21 1.0000 0.9475 0.2392 0.4640 1.0000\n O O22 1.0000 0.5525 0.2392 0.9640 1.0000\n O O23 1.0000 0.0525 0.7608 0.5360 1.0000\n O O24 1.0000 0.4475 0.7608 0.0360 1.0000\n O O25 1.0000 0.5877 0.5735 0.3784 1.0000\n O O26 1.0000 0.7102 0.8080 0.8784 1.0000\n O O27 1.0000 0.2102 0.1920 0.6216 1.0000\n O O28 1.0000 0.2898 0.1920 0.1216 1.0000\n O O29 1.0000 0.7412 0.5104 0.4854 1.0000\n O O30 1.0000 0.7760 0.4657 0.9854 1.0000\n O O31 1.0000 0.2760 0.5343 0.5146 1.0000\n O O32 1.0000 0.2240 0.5343 0.0146 1.0000\n O O33 1.0000 0.3959 0.9029 0.3721 1.0000\n O O34 1.0000 0.1041 0.9029 0.8721 1.0000\n O O35 1.0000 0.6041 0.0971 0.6279 1.0000\n O O36 1.0000 0.8959 0.0971 0.1279 1.0000\n O O37 1.0000 0.5417 0.7708 0.4256 1.0000\n O O38 1.0000 0.9583 0.7708 0.9256 1.0000\n O O39 1.0000 0.4583 0.2292 0.5744 1.0000\n O O40 1.0000 0.0417 0.2292 0.0744 1.0000\n O O41 1.0000 0.4316 0.6372 0.3471 1.0000\n O O42 1.0000 0.0684 0.6372 0.8471 1.0000\n O O43 1.0000 0.5684 0.3628 0.6529 1.0000\n O O44 1.0000 0.9316 0.3628 0.1529 1.0000\n O O45 1.0000 0.6302 0.0363 0.3678 1.0000\n O O46 1.0000 0.8698 0.0363 0.8678 1.0000\n O O47 1.0000 0.3698 0.9637 0.6322 1.0000\n O O48 1.0000 0.1302 0.9637 0.1322 1.0000\n O O49 1.0000 0.7549 0.0545 0.4844 1.0000\n O O50 1.0000 0.6998 0.0347 0.9844 1.0000\n O O51 1.0000 0.2451 0.9455 0.5156 1.0000\n O O52 1.0000 0.2549 0.9455 0.0156 1.0000\n O O53 1.0000 0.7602 0.2588 0.2579 1.0000\n O O54 1.0000 0.7398 0.2588 0.7579 1.0000\n O O55 1.0000 0.2398 0.7412 0.7421 1.0000\n O O56 1.0000 0.2602 0.7412 0.2421 1.0000\n O O57 1.0000 0.5073 0.1540 0.2022 1.0000\n O O58 1.0000 0.9927 0.1540 0.7022 1.0000\n O O59 1.0000 0.4927 0.8460 0.7978 1.0000\n O O60 1.0000 0.0073 0.8460 0.2978 1.0000\n O O61 1.0000 0.4741 0.1717 0.3797 1.0000\n O O62 1.0000 0.0259 0.1717 0.8797 1.0000\n O O63 1.0000 0.5259 0.8283 0.6203 1.0000\n O O64 1.0000 0.9741 0.8283 0.1203 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d29a2034-5468-4007-b3cd-833aafa3bcb3", "mp_id": "mp-1201497", "action_prompt": "Rotate all surrounding atoms within 3.0781 angstrom of the center atom at index 17 by 293.7594 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi2Pd(SeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pd(SeO3)4\n_chemical_formula_sum 'Bi4 Pd2 Se8 O24'\n_cell_volume 620.2732\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.6225 0.7560 0.0931 1\n Bi Bi1 1 0.1225 0.7440 0.9069 1\n Bi Bi2 1 0.3775 0.2440 0.9069 1\n Bi Bi3 1 0.8775 0.2560 0.0931 1\n Pd Pd4 1 0.5000 0.5000 0.5000 1\n Pd Pd5 1 0.0000 0.0000 0.5000 1\n Se Se6 1 0.6732 0.6377 0.8139 1\n Se Se7 1 0.1732 0.8623 0.1861 1\n Se Se8 1 0.3268 0.3623 0.1861 1\n Se Se9 1 0.8268 0.1377 0.8139 1\n Se Se10 1 0.3324 0.1119 0.6348 1\n Se Se11 1 0.8324 0.3881 0.3652 1\n Se Se12 1 0.6676 0.8881 0.3652 1\n Se Se13 1 0.1676 0.6119 0.6348 1\n O O14 1 0.4033 0.3057 0.6570 1\n O O15 1 0.9033 0.1943 0.3430 1\n O O16 1 0.5967 0.6943 0.3430 1\n O O17 1 0.0967 0.8057 0.6570 1\n O O18 1 0.6177 0.4305 0.8229 1\n O O19 1 0.1177 0.0695 0.1771 1\n O O20 1 0.3823 0.5695 0.1771 1\n O O21 1 0.8823 0.9305 0.8229 1\n O O22 1 0.8550 0.5813 0.9279 1\n O O23 1 0.3550 0.9187 0.0721 1\n O O24 1 0.1450 0.4187 0.0721 1\n O O25 1 0.6450 0.0813 0.9279 1\n O O26 1 0.1211 0.1817 0.5617 1\n O O27 1 0.6211 0.3183 0.4383 1\n O O28 1 0.8789 0.8183 0.4383 1\n O O29 1 0.3789 0.6817 0.5617 1\n O O30 1 0.5114 0.6960 0.9067 1\n O O31 1 0.0114 0.8040 0.0933 1\n O O32 1 0.4886 0.3040 0.0933 1\n O O33 1 0.9886 0.1960 0.9067 1\n O O34 1 0.2846 0.0185 0.7974 1\n O O35 1 0.7846 0.4815 0.2026 1\n O O36 1 0.7154 0.9815 0.2026 1\n O O37 1 0.2154 0.5185 0.7974 1\n", "output": "data_image0\n_chemical_formula_structural Bi4Pd2Se8O24\n_chemical_formula_sum \"Bi4 Pd2 Se8 O24\"\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.6225 0.7560 0.0931 1.0000\n Bi Bi2 1.0000 0.4289 0.8185 0.7409 1.0000\n Bi Bi3 1.0000 0.3775 0.2440 0.9069 1.0000\n Bi Bi4 1.0000 0.8775 0.2560 0.0931 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd2 1.0000 0.8555 0.9297 0.6567 1.0000\n Se Se1 1.0000 0.6732 0.6377 0.8139 1.0000\n Se Se2 1.0000 0.1732 0.8623 0.1861 1.0000\n Se Se3 1.0000 0.3268 0.3623 0.1861 1.0000\n Se Se4 1.0000 0.8268 0.1377 0.8139 1.0000\n Se Se5 1.0000 0.1630 0.1747 0.4948 1.0000\n Se Se6 1.0000 0.8324 0.3881 0.3652 1.0000\n Se Se7 1.0000 0.6676 0.8881 0.3652 1.0000\n Se Se8 1.0000 0.0966 0.6266 0.6020 1.0000\n O O1 1.0000 0.4033 0.3057 0.6570 1.0000\n O O2 1.0000 0.9033 0.1943 0.3430 1.0000\n O O3 1.0000 0.5967 0.6943 0.3430 1.0000\n O O4 1.0000 0.0967 0.8057 0.6570 1.0000\n O O5 1.0000 0.6177 0.4305 0.8229 1.0000\n O O6 1.0000 0.1177 0.0695 0.1771 1.0000\n O O7 1.0000 0.3823 0.5695 0.1771 1.0000\n O O8 1.0000 0.6268 0.2042 0.2130 1.0000\n O O9 1.0000 0.8550 0.5813 0.9279 1.0000\n O O10 1.0000 0.3550 0.9187 0.0721 1.0000\n O O11 1.0000 0.1450 0.4187 0.0721 1.0000\n O O12 1.0000 0.6450 0.0813 0.9279 1.0000\n O O13 1.0000 0.9838 0.1632 0.6028 1.0000\n O O14 1.0000 0.6211 0.3183 0.4383 1.0000\n O O15 1.0000 0.1301 0.9880 0.0602 1.0000\n O O16 1.0000 0.0877 0.7385 0.4352 1.0000\n O O17 1.0000 0.5114 0.6960 0.9067 1.0000\n O O18 1.0000 0.0114 0.8040 0.0933 1.0000\n O O19 1.0000 0.4886 0.3040 0.0933 1.0000\n O O20 1.0000 0.9886 0.1960 0.9067 1.0000\n O O21 1.0000 0.3533 0.1110 0.5914 1.0000\n O O22 1.0000 0.7846 0.4815 0.2026 1.0000\n O O23 1.0000 0.7154 0.9815 0.2026 1.0000\n O O24 1.0000 0.3254 0.5908 0.6364 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a74c19d9-695b-45a5-bf78-da5453735784", "mp_id": "mp-1201607", "action_prompt": "Rotate all surrounding atoms within 3.5929 angstrom of the center atom at index 30 by 274.6444 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li7CuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7CuSi2\n_chemical_formula_sum 'Li28 Cu4 Si8'\n_cell_volume 595.4495\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0303 0.2500 0.8180 1\n Li Li1 1 0.5303 0.2500 0.6820 1\n Li Li2 1 0.9697 0.7500 0.1820 1\n Li Li3 1 0.4697 0.7500 0.3180 1\n Li Li4 1 0.0535 0.2500 0.9669 1\n Li Li5 1 0.5535 0.2500 0.5331 1\n Li Li6 1 0.9465 0.7500 0.0331 1\n Li Li7 1 0.4465 0.7500 0.4669 1\n Li Li8 1 0.3092 0.2500 0.2568 1\n Li Li9 1 0.8092 0.2500 0.2432 1\n Li Li10 1 0.6908 0.7500 0.7432 1\n Li Li11 1 0.1908 0.7500 0.7568 1\n Li Li12 1 0.3552 0.2500 0.8106 1\n Li Li13 1 0.8552 0.2500 0.6894 1\n Li Li14 1 0.6448 0.7500 0.1894 1\n Li Li15 1 0.1448 0.7500 0.3106 1\n Li Li16 1 0.3894 0.2500 0.9568 1\n Li Li17 1 0.8894 0.2500 0.5432 1\n Li Li18 1 0.6106 0.7500 0.0432 1\n Li Li19 1 0.1106 0.7500 0.4568 1\n Li Li20 1 0.4762 0.2500 0.1213 1\n Li Li21 1 0.9762 0.2500 0.3787 1\n Li Li22 1 0.5238 0.7500 0.8787 1\n Li Li23 1 0.0238 0.7500 0.6213 1\n Li Li24 1 0.6380 0.2500 0.3796 1\n Li Li25 1 0.1380 0.2500 0.1204 1\n Li Li26 1 0.3620 0.7500 0.6204 1\n Li Li27 1 0.8620 0.7500 0.8796 1\n Cu Cu28 1 0.2251 0.2500 0.5377 1\n Cu Cu29 1 0.7251 0.2500 0.9623 1\n Cu Cu30 1 0.7749 0.7500 0.4623 1\n Cu Cu31 1 0.2749 0.7500 0.0377 1\n Si Si32 1 0.1879 0.2500 0.6712 1\n Si Si33 1 0.6879 0.2500 0.8288 1\n Si Si34 1 0.8121 0.7500 0.3288 1\n Si Si35 1 0.3121 0.7500 0.1712 1\n Si Si36 1 0.3029 0.2500 0.4069 1\n Si Si37 1 0.8029 0.2500 0.0931 1\n Si Si38 1 0.6971 0.7500 0.5931 1\n Si Si39 1 0.1971 0.7500 0.9069 1\n", "output": "data_image0\n_chemical_formula_structural Li28Cu4Si8\n_chemical_formula_sum \"Li28 Cu4 Si8\"\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0303 0.2500 0.8180 1.0000\n Li Li2 1.0000 0.5303 0.2500 0.6820 1.0000\n Li Li3 1.0000 0.9697 0.7500 0.1820 1.0000\n Li Li4 1.0000 0.4379 0.7500 0.5907 1.0000\n Li Li5 1.0000 0.0535 0.2500 0.9669 1.0000\n Li Li6 1.0000 0.9103 0.2500 0.5697 1.0000\n Li Li7 1.0000 0.9465 0.7500 0.0331 1.0000\n Li Li8 1.0000 0.7582 0.7500 0.6134 1.0000\n Li Li9 1.0000 0.3092 0.2500 0.2568 1.0000\n Li Li10 1.0000 0.8092 0.2500 0.2432 1.0000\n Li Li11 1.0000 0.6908 0.7500 0.7432 1.0000\n Li Li12 1.0000 0.1908 0.7500 0.7568 1.0000\n Li Li13 1.0000 0.3552 0.2500 0.8106 1.0000\n Li Li14 1.0000 0.8552 0.2500 0.6894 1.0000\n Li Li15 1.0000 0.6448 0.7500 0.1894 1.0000\n Li Li16 1.0000 0.1448 0.7500 0.3106 1.0000\n Li Li17 1.0000 0.3894 0.2500 0.9568 1.0000\n Li Li18 1.0000 0.9593 0.2500 0.4163 1.0000\n Li Li19 1.0000 0.6106 0.7500 0.0432 1.0000\n Li Li20 1.0000 0.7093 0.7500 0.7668 1.0000\n Li Li21 1.0000 0.4762 0.2500 0.1213 1.0000\n Li Li22 1.0000 0.6103 0.2500 0.3631 1.0000\n Li Li23 1.0000 0.5238 0.7500 0.8787 1.0000\n Li Li24 1.0000 0.0582 0.7500 0.8200 1.0000\n Li Li25 1.0000 0.5849 0.2500 0.5184 1.0000\n Li Li26 1.0000 0.1380 0.2500 0.1204 1.0000\n Li Li27 1.0000 0.3620 0.7500 0.6204 1.0000\n Li Li28 1.0000 0.8620 0.7500 0.8796 1.0000\n Cu Cu1 1.0000 0.2251 0.2500 0.5377 1.0000\n Cu Cu2 1.0000 0.7251 0.2500 0.9623 1.0000\n Cu Cu3 1.0000 0.7749 0.7500 0.4623 1.0000\n Cu Cu4 1.0000 0.2749 0.7500 0.0377 1.0000\n Si Si1 1.0000 0.1879 0.2500 0.6712 1.0000\n Si Si2 1.0000 0.6879 0.2500 0.8288 1.0000\n Si Si3 1.0000 0.4891 0.7500 0.4344 1.0000\n Si Si4 1.0000 0.3121 0.7500 0.1712 1.0000\n Si Si5 1.0000 0.3029 0.2500 0.4069 1.0000\n Si Si6 1.0000 0.8029 0.2500 0.0931 1.0000\n Si Si7 1.0000 0.0517 0.7500 0.5086 1.0000\n Si Si8 1.0000 0.1971 0.7500 0.9069 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2b2182b1-abb3-4e9c-a850-8991f0aec3a4", "mp_id": "mp-1201876", "action_prompt": "Rotate all surrounding atoms within 3.3705 angstrom of the center atom at index 47 by 90.0783 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2Fe(SeO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Fe(SeO)2\n_chemical_formula_sum 'La16 Fe8 Se16 O16'\n_cell_volume 1177.3503\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0014 0.9770 0.0900 1\n La La1 1 0.5014 0.0230 0.9100 1\n La La2 1 0.5014 0.4770 0.4100 1\n La La3 1 0.0014 0.5230 0.5900 1\n La La4 1 0.5086 0.4822 0.0903 1\n La La5 1 0.0086 0.5178 0.9097 1\n La La6 1 0.0086 0.9822 0.4097 1\n La La7 1 0.5086 0.0178 0.5903 1\n La La8 1 0.0072 0.6775 0.0842 1\n La La9 1 0.5072 0.3225 0.9158 1\n La La10 1 0.5072 0.1775 0.4158 1\n La La11 1 0.0072 0.8225 0.5842 1\n La La12 1 0.4997 0.1719 0.0882 1\n La La13 1 0.9997 0.8280 0.9118 1\n La La14 1 0.9997 0.6720 0.4118 1\n La La15 1 0.4997 0.3281 0.5882 1\n Fe Fe16 1 0.0016 0.3844 0.7518 1\n Fe Fe17 1 0.5016 0.6156 0.2482 1\n Fe Fe18 1 0.5016 0.8844 0.7482 1\n Fe Fe19 1 0.0016 0.1156 0.2518 1\n Fe Fe20 1 0.0023 0.3381 0.2233 1\n Fe Fe21 1 0.5023 0.6620 0.7767 1\n Fe Fe22 1 0.5023 0.8380 0.2767 1\n Fe Fe23 1 0.0023 0.1620 0.7233 1\n Se Se24 1 0.0175 0.0117 0.7492 1\n Se Se25 1 0.5175 0.9883 0.2508 1\n Se Se26 1 0.5175 0.5117 0.7508 1\n Se Se27 1 0.0175 0.4883 0.2492 1\n Se Se28 1 0.0054 0.3304 0.0748 1\n Se Se29 1 0.5054 0.6696 0.9252 1\n Se Se30 1 0.5054 0.8304 0.4252 1\n Se Se31 1 0.0054 0.1696 0.5748 1\n Se Se32 1 0.5066 0.8274 0.0609 1\n Se Se33 1 0.0066 0.1726 0.9391 1\n Se Se34 1 0.0066 0.3274 0.4391 1\n Se Se35 1 0.5066 0.6726 0.5609 1\n Se Se36 1 0.0045 0.7543 0.7478 1\n Se Se37 1 0.5045 0.2457 0.2522 1\n Se Se38 1 0.5045 0.2543 0.7522 1\n Se Se39 1 0.0045 0.7457 0.2478 1\n O O40 1 0.0003 0.1173 0.1403 1\n O O41 1 0.5003 0.8827 0.8597 1\n O O42 1 0.5003 0.6173 0.3597 1\n O O43 1 0.0003 0.3827 0.6403 1\n O O44 1 0.5070 0.6221 0.1362 1\n O O45 1 0.0070 0.3779 0.8638 1\n O O46 1 0.0070 0.1221 0.3638 1\n O O47 1 0.5070 0.8779 0.6362 1\n O O48 1 0.0011 0.5380 0.4534 1\n O O49 1 0.5011 0.4620 0.5466 1\n O O50 1 0.5011 0.0380 0.0466 1\n O O51 1 0.0011 0.9620 0.9534 1\n O O52 1 0.5087 0.0420 0.4560 1\n O O53 1 0.0087 0.9580 0.5440 1\n O O54 1 0.0087 0.5420 0.0440 1\n O O55 1 0.5087 0.4580 0.9560 1\n", "output": "data_image0\n_chemical_formula_structural La16Fe8Se16O16\n_chemical_formula_sum \"La16 Fe8 Se16 O16\"\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0014 0.9770 0.0900 1.0000\n La La2 1.0000 0.5014 0.0230 0.9100 1.0000\n La La3 1.0000 0.5014 0.4770 0.4100 1.0000\n La La4 1.0000 0.0014 0.5230 0.5900 1.0000\n La La5 1.0000 0.5086 0.4822 0.0903 1.0000\n La La6 1.0000 0.0086 0.5178 0.9097 1.0000\n La La7 1.0000 0.0086 0.9822 0.4097 1.0000\n La La8 1.0000 0.9813 0.8787 0.5903 1.0000\n La La9 1.0000 0.0072 0.6775 0.0842 1.0000\n La La10 1.0000 0.5072 0.3225 0.9158 1.0000\n La La11 1.0000 0.5072 0.1775 0.4158 1.0000\n La La12 1.0000 0.2806 0.9999 0.5842 1.0000\n La La13 1.0000 0.4997 0.1719 0.0882 1.0000\n La La14 1.0000 0.9997 0.8280 0.9118 1.0000\n La La15 1.0000 0.9997 0.6720 0.4118 1.0000\n La La16 1.0000 0.4997 0.3281 0.5882 1.0000\n Fe Fe1 1.0000 0.0016 0.3844 0.7518 1.0000\n Fe Fe2 1.0000 0.5016 0.6156 0.2482 1.0000\n Fe Fe3 1.0000 0.5334 0.8792 0.7482 1.0000\n Fe Fe4 1.0000 0.0016 0.1156 0.2518 1.0000\n Fe Fe5 1.0000 0.0023 0.3381 0.2233 1.0000\n Fe Fe6 1.0000 0.5023 0.6620 0.7767 1.0000\n Fe Fe7 1.0000 0.5023 0.8380 0.2767 1.0000\n Fe Fe8 1.0000 0.0023 0.1620 0.7233 1.0000\n Se Se1 1.0000 0.0175 0.0117 0.7492 1.0000\n Se Se2 1.0000 0.5175 0.9883 0.2508 1.0000\n Se Se3 1.0000 0.5175 0.5117 0.7508 1.0000\n Se Se4 1.0000 0.0175 0.4883 0.2492 1.0000\n Se Se5 1.0000 0.0054 0.3304 0.0748 1.0000\n Se Se6 1.0000 0.5054 0.6696 0.9252 1.0000\n Se Se7 1.0000 0.5054 0.8304 0.4252 1.0000\n Se Se8 1.0000 0.0054 0.1696 0.5748 1.0000\n Se Se9 1.0000 0.5066 0.8274 0.0609 1.0000\n Se Se10 1.0000 0.0066 0.1726 0.9391 1.0000\n Se Se11 1.0000 0.0066 0.3274 0.4391 1.0000\n Se Se12 1.0000 0.5066 0.6726 0.5609 1.0000\n Se Se13 1.0000 0.0045 0.7543 0.7478 1.0000\n Se Se14 1.0000 0.5045 0.2457 0.2522 1.0000\n Se Se15 1.0000 0.5045 0.2543 0.7522 1.0000\n Se Se16 1.0000 0.0045 0.7457 0.2478 1.0000\n O O1 1.0000 0.0003 0.1173 0.1403 1.0000\n O O2 1.0000 0.5003 0.8827 0.8597 1.0000\n O O3 1.0000 0.5003 0.6173 0.3597 1.0000\n O O4 1.0000 0.0003 0.3827 0.6403 1.0000\n O O5 1.0000 0.5070 0.6221 0.1362 1.0000\n O O6 1.0000 0.0070 0.3779 0.8638 1.0000\n O O7 1.0000 0.0070 0.1221 0.3638 1.0000\n O O8 1.0000 0.5070 0.8779 0.6362 1.0000\n O O9 1.0000 0.0011 0.5380 0.4534 1.0000\n O O10 1.0000 0.5011 0.4620 0.5466 1.0000\n O O11 1.0000 0.5011 0.0380 0.0466 1.0000\n O O12 1.0000 0.0011 0.9620 0.9534 1.0000\n O O13 1.0000 0.5087 0.0420 0.4560 1.0000\n O O14 1.0000 0.8359 0.9994 0.5440 1.0000\n O O15 1.0000 0.0087 0.5420 0.0440 1.0000\n O O16 1.0000 0.5087 0.4580 0.9560 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c130c042-1c36-4462-90ff-d08f342900c3", "mp_id": "mp-1201895", "action_prompt": "Rotate all surrounding atoms within 2.8539 angstrom of the center atom at index 8 by 247.8698 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Er3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er3Ni19B10\n_chemical_formula_sum 'Er3 Ni19 B10'\n_cell_volume 326.6580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.0000 1\n Er Er1 1 0.6254 0.6254 0.6160 1\n Er Er2 1 0.3746 0.3746 0.3840 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6222 0.6222 0.1283 1\n Ni Ni5 1 0.3778 0.3778 0.8717 1\n Ni Ni6 1 0.1625 0.1625 0.2964 1\n Ni Ni7 1 0.8375 0.8375 0.7036 1\n Ni Ni8 1 0.1819 0.1819 0.7294 1\n Ni Ni9 1 0.8181 0.8181 0.2706 1\n Ni Ni10 1 0.4831 0.9551 0.3026 1\n Ni Ni11 1 0.9551 0.4831 0.3026 1\n Ni Ni12 1 0.5169 0.0449 0.6974 1\n Ni Ni13 1 0.0449 0.5169 0.6974 1\n Ni Ni14 1 0.1221 0.6234 0.0733 1\n Ni Ni15 1 0.6234 0.1221 0.0733 1\n Ni Ni16 1 0.8779 0.3766 0.9267 1\n Ni Ni17 1 0.3766 0.8779 0.9267 1\n Ni Ni18 1 0.7700 0.2896 0.3017 1\n Ni Ni19 1 0.2896 0.7700 0.3017 1\n Ni Ni20 1 0.2300 0.7104 0.6983 1\n Ni Ni21 1 0.7104 0.2300 0.6983 1\n B B22 1 0.3846 0.6154 0.0000 1\n B B23 1 0.6154 0.3846 0.0000 1\n B B24 1 0.6502 0.8576 0.9747 1\n B B25 1 0.8576 0.6502 0.9747 1\n B B26 1 0.3498 0.1424 0.0253 1\n B B27 1 0.1424 0.3498 0.0253 1\n B B28 1 0.9349 0.3009 0.5696 1\n B B29 1 0.3009 0.9349 0.5696 1\n B B30 1 0.0651 0.6991 0.4304 1\n B B31 1 0.6991 0.0651 0.4304 1\n", "output": "data_image0\n_chemical_formula_structural Er3Ni19B10\n_chemical_formula_sum \"Er3 Ni19 B10\"\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0960 0.7108 0.2246 1.0000\n Er Er2 1.0000 0.6254 0.6254 0.6160 1.0000\n Er Er3 1.0000 0.3746 0.3746 0.3840 1.0000\n Ni Ni1 1.0000 0.9616 0.0793 0.0304 1.0000\n Ni Ni2 1.0000 0.6222 0.6222 0.1283 1.0000\n Ni Ni3 1.0000 0.4473 0.2153 0.4460 1.0000\n Ni Ni4 1.0000 0.2683 0.8699 0.9202 1.0000\n Ni Ni5 1.0000 0.8375 0.8375 0.7036 1.0000\n Ni Ni6 1.0000 0.1819 0.1819 0.7294 1.0000\n Ni Ni7 1.0000 0.8181 0.8181 0.2706 1.0000\n Ni Ni8 1.0000 0.4831 0.9551 0.3026 1.0000\n Ni Ni9 1.0000 0.9551 0.4831 0.3026 1.0000\n Ni Ni10 1.0000 0.4501 0.2083 0.9015 1.0000\n Ni Ni11 1.0000 0.2379 0.0360 0.3517 1.0000\n Ni Ni12 1.0000 0.1221 0.6234 0.0733 1.0000\n Ni Ni13 1.0000 0.6234 0.1221 0.0733 1.0000\n Ni Ni14 1.0000 0.9320 0.2562 0.4260 1.0000\n Ni Ni15 1.0000 0.7066 0.0733 0.8422 1.0000\n Ni Ni16 1.0000 0.7700 0.2896 0.3017 1.0000\n Ni Ni17 1.0000 0.2896 0.7700 0.3017 1.0000\n Ni Ni18 1.0000 0.2300 0.7104 0.6983 1.0000\n Ni Ni19 1.0000 0.7104 0.2300 0.6983 1.0000\n B B1 1.0000 0.3846 0.6154 0.0000 1.0000\n B B2 1.0000 0.6154 0.3846 0.0000 1.0000\n B B3 1.0000 0.6502 0.8576 0.9747 1.0000\n B B4 1.0000 0.8576 0.6502 0.9747 1.0000\n B B5 1.0000 0.5174 0.6775 0.0490 1.0000\n B B6 1.0000 0.4241 0.6018 0.8074 1.0000\n B B7 1.0000 0.0433 0.0207 0.6530 1.0000\n B B8 1.0000 0.7583 0.7893 0.9146 1.0000\n B B9 1.0000 0.0651 0.6991 0.4304 1.0000\n B B10 1.0000 0.6991 0.0651 0.4304 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e92f40e4-4e2b-48cf-8457-eaf30e5d7272", "mp_id": "mp-1202389", "action_prompt": "Rotate all surrounding atoms within 2.5282 angstrom of the center atom at index 73 by 110.7851 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaVI5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVI5O16\n_chemical_formula_sum 'La4 V4 I20 O64'\n_cell_volume 1474.4794\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2334 0.0079 0.2417 1\n La La1 1 0.2666 0.0079 0.7417 1\n La La2 1 0.7666 0.9921 0.7583 1\n La La3 1 0.7334 0.9921 0.2583 1\n V V4 1 0.9990 0.4991 0.2315 1\n V V5 1 0.5010 0.4991 0.7315 1\n V V6 1 0.0010 0.5009 0.7685 1\n V V7 1 0.4990 0.5009 0.2685 1\n I I8 1 0.1240 0.4612 0.4365 1\n I I9 1 0.3760 0.4612 0.9365 1\n I I10 1 0.8760 0.5388 0.5635 1\n I I11 1 0.6240 0.5388 0.0635 1\n I I12 1 0.3704 0.8753 0.0521 1\n I I13 1 0.1296 0.8753 0.5521 1\n I I14 1 0.6296 0.1247 0.9479 1\n I I15 1 0.8704 0.1247 0.4479 1\n I I16 1 0.1639 0.6543 0.0661 1\n I I17 1 0.3361 0.6543 0.5661 1\n I I18 1 0.8361 0.3457 0.9339 1\n I I19 1 0.6639 0.3457 0.4339 1\n I I20 1 0.8252 0.6874 0.1014 1\n I I21 1 0.6748 0.6874 0.6014 1\n I I22 1 0.1748 0.3126 0.8986 1\n I I23 1 0.3252 0.3126 0.3986 1\n I I24 1 0.0048 0.9783 0.2411 1\n I I25 1 0.4952 0.9783 0.7411 1\n I I26 1 0.9952 0.0217 0.7589 1\n I I27 1 0.5048 0.0217 0.2589 1\n O O28 1 0.0881 0.3504 0.3487 1\n O O29 1 0.4119 0.3504 0.8487 1\n O O30 1 0.9119 0.6496 0.6513 1\n O O31 1 0.5881 0.6496 0.1513 1\n O O32 1 0.1866 0.6503 0.3126 1\n O O33 1 0.3134 0.6503 0.8126 1\n O O34 1 0.8134 0.3497 0.6874 1\n O O35 1 0.6866 0.3497 0.1874 1\n O O36 1 0.1941 0.2518 0.5235 1\n O O37 1 0.3059 0.2518 0.0235 1\n O O38 1 0.8059 0.7482 0.4765 1\n O O39 1 0.6941 0.7482 0.9765 1\n O O40 1 0.4293 0.6398 0.1123 1\n O O41 1 0.0707 0.6398 0.6123 1\n O O42 1 0.5707 0.3602 0.8877 1\n O O43 1 0.9293 0.3602 0.3877 1\n O O44 1 0.3035 0.8005 0.9757 1\n O O45 1 0.1965 0.8005 0.4757 1\n O O46 1 0.6965 0.1995 0.0243 1\n O O47 1 0.8035 0.1995 0.5243 1\n O O48 1 0.3167 0.7835 0.1938 1\n O O49 1 0.1833 0.7835 0.6938 1\n O O50 1 0.6833 0.2165 0.8062 1\n O O51 1 0.8167 0.2165 0.3062 1\n O O52 1 0.0649 0.6840 0.0838 1\n O O53 1 0.4351 0.6840 0.5838 1\n O O54 1 0.9351 0.3160 0.9162 1\n O O55 1 0.5649 0.3160 0.4162 1\n O O56 1 0.1679 0.3949 0.0867 1\n O O57 1 0.3321 0.3949 0.5867 1\n O O58 1 0.8321 0.6051 0.9133 1\n O O59 1 0.6679 0.6051 0.4133 1\n O O60 1 0.1613 0.8260 0.8939 1\n O O61 1 0.3387 0.8260 0.3939 1\n O O62 1 0.8387 0.1740 0.1061 1\n O O63 1 0.6613 0.1740 0.6061 1\n O O64 1 0.7787 0.7397 0.2078 1\n O O65 1 0.7213 0.7397 0.7078 1\n O O66 1 0.2213 0.2603 0.7922 1\n O O67 1 0.2787 0.2603 0.2922 1\n O O68 1 0.9218 0.7188 0.1325 1\n O O69 1 0.5782 0.7188 0.6325 1\n O O70 1 0.0782 0.2812 0.8675 1\n O O71 1 0.4218 0.2812 0.3675 1\n O O72 1 0.8237 0.9506 0.9512 1\n O O73 1 0.6763 0.9506 0.4512 1\n O O74 1 0.1763 0.0494 0.0488 1\n O O75 1 0.3237 0.0494 0.5488 1\n O O76 1 0.9486 0.9018 0.3778 1\n O O77 1 0.5514 0.9018 0.8778 1\n O O78 1 0.0514 0.0982 0.6222 1\n O O79 1 0.4486 0.0982 0.1222 1\n O O80 1 0.0946 0.0050 0.2914 1\n O O81 1 0.4054 0.0050 0.7914 1\n O O82 1 0.9054 0.9950 0.7086 1\n O O83 1 0.5946 0.9950 0.2086 1\n O O84 1 0.0230 0.6905 0.2986 1\n O O85 1 0.4770 0.6905 0.7986 1\n O O86 1 0.9770 0.3095 0.7014 1\n O O87 1 0.5230 0.3095 0.2014 1\n O O88 1 0.9828 0.3174 0.1977 1\n O O89 1 0.5172 0.3174 0.6977 1\n O O90 1 0.0172 0.6826 0.8023 1\n O O91 1 0.4828 0.6826 0.3023 1\n", "output": "data_image0\n_chemical_formula_structural La4V4I20O64\n_chemical_formula_sum \"La4 V4 I20 O64\"\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2334 0.0079 0.2417 1.0000\n La La2 1.0000 0.2666 0.0079 0.7417 1.0000\n La La3 1.0000 0.7666 0.9921 0.7583 1.0000\n La La4 1.0000 0.7334 0.9921 0.2583 1.0000\n V V1 1.0000 0.9990 0.4991 0.2315 1.0000\n V V2 1.0000 0.5010 0.4991 0.7315 1.0000\n V V3 1.0000 0.0010 0.5009 0.7685 1.0000\n V V4 1.0000 0.4990 0.5009 0.2685 1.0000\n I I1 1.0000 0.1240 0.4612 0.4365 1.0000\n I I2 1.0000 0.3760 0.4612 0.9365 1.0000\n I I3 1.0000 0.8760 0.5388 0.5635 1.0000\n I I4 1.0000 0.6240 0.5388 0.0635 1.0000\n I I5 1.0000 0.3704 0.8753 0.0521 1.0000\n I I6 1.0000 0.1296 0.8753 0.5521 1.0000\n I I7 1.0000 0.6296 0.1247 0.9479 1.0000\n I I8 1.0000 0.8704 0.1247 0.4479 1.0000\n I I9 1.0000 0.1639 0.6543 0.0661 1.0000\n I I10 1.0000 0.3361 0.6543 0.5661 1.0000\n I I11 1.0000 0.8361 0.3457 0.9339 1.0000\n I I12 1.0000 0.6639 0.3457 0.4339 1.0000\n I I13 1.0000 0.8252 0.6874 0.1014 1.0000\n I I14 1.0000 0.6298 0.8556 0.6014 1.0000\n I I15 1.0000 0.1748 0.3126 0.8986 1.0000\n I I16 1.0000 0.3252 0.3126 0.3986 1.0000\n I I17 1.0000 0.0048 0.9783 0.2411 1.0000\n I I18 1.0000 0.4952 0.9783 0.7411 1.0000\n I I19 1.0000 0.9952 0.0217 0.7589 1.0000\n I I20 1.0000 0.5048 0.0217 0.2589 1.0000\n O O1 1.0000 0.0881 0.3504 0.3487 1.0000\n O O2 1.0000 0.4119 0.3504 0.8487 1.0000\n O O3 1.0000 0.9119 0.6496 0.6513 1.0000\n O O4 1.0000 0.5881 0.6496 0.1513 1.0000\n O O5 1.0000 0.1866 0.6503 0.3126 1.0000\n O O6 1.0000 0.3134 0.6503 0.8126 1.0000\n O O7 1.0000 0.8134 0.3497 0.6874 1.0000\n O O8 1.0000 0.6866 0.3497 0.1874 1.0000\n O O9 1.0000 0.1941 0.2518 0.5235 1.0000\n O O10 1.0000 0.3059 0.2518 0.0235 1.0000\n O O11 1.0000 0.8059 0.7482 0.4765 1.0000\n O O12 1.0000 0.6941 0.7482 0.9765 1.0000\n O O13 1.0000 0.4293 0.6398 0.1123 1.0000\n O O14 1.0000 0.0707 0.6398 0.6123 1.0000\n O O15 1.0000 0.5707 0.3602 0.8877 1.0000\n O O16 1.0000 0.9293 0.3602 0.3877 1.0000\n O O17 1.0000 0.3035 0.8005 0.9757 1.0000\n O O18 1.0000 0.1965 0.8005 0.4757 1.0000\n O O19 1.0000 0.6965 0.1995 0.0243 1.0000\n O O20 1.0000 0.8035 0.1995 0.5243 1.0000\n O O21 1.0000 0.3167 0.7835 0.1938 1.0000\n O O22 1.0000 0.1833 0.7835 0.6938 1.0000\n O O23 1.0000 0.6833 0.2165 0.8062 1.0000\n O O24 1.0000 0.8167 0.2165 0.3062 1.0000\n O O25 1.0000 0.0649 0.6840 0.0838 1.0000\n O O26 1.0000 0.4351 0.6840 0.5838 1.0000\n O O27 1.0000 0.9351 0.3160 0.9162 1.0000\n O O28 1.0000 0.5649 0.3160 0.4162 1.0000\n O O29 1.0000 0.1679 0.3949 0.0867 1.0000\n O O30 1.0000 0.3321 0.3949 0.5867 1.0000\n O O31 1.0000 0.8321 0.6051 0.9133 1.0000\n O O32 1.0000 0.6679 0.6051 0.4133 1.0000\n O O33 1.0000 0.1613 0.8260 0.8939 1.0000\n O O34 1.0000 0.3387 0.8260 0.3939 1.0000\n O O35 1.0000 0.8387 0.1740 0.1061 1.0000\n O O36 1.0000 0.6613 0.1740 0.6061 1.0000\n O O37 1.0000 0.7787 0.7397 0.2078 1.0000\n O O38 1.0000 0.7213 0.7397 0.7078 1.0000\n O O39 1.0000 0.2213 0.2603 0.7922 1.0000\n O O40 1.0000 0.2787 0.2603 0.2922 1.0000\n O O41 1.0000 0.9218 0.7188 0.1325 1.0000\n O O42 1.0000 0.5782 0.7188 0.6325 1.0000\n O O43 1.0000 0.0782 0.2812 0.8675 1.0000\n O O44 1.0000 0.4218 0.2812 0.3675 1.0000\n O O45 1.0000 0.8237 0.9506 0.9512 1.0000\n O O46 1.0000 0.6763 0.9506 0.4512 1.0000\n O O47 1.0000 0.1763 0.0494 0.0488 1.0000\n O O48 1.0000 0.3237 0.0494 0.5488 1.0000\n O O49 1.0000 0.9486 0.9018 0.3778 1.0000\n O O50 1.0000 0.5514 0.9018 0.8778 1.0000\n O O51 1.0000 0.0514 0.0982 0.6222 1.0000\n O O52 1.0000 0.4486 0.0982 0.1222 1.0000\n O O53 1.0000 0.0946 0.0050 0.2914 1.0000\n O O54 1.0000 0.4054 0.0050 0.7914 1.0000\n O O55 1.0000 0.9054 0.9950 0.7086 1.0000\n O O56 1.0000 0.5946 0.9950 0.2086 1.0000\n O O57 1.0000 0.0230 0.6905 0.2986 1.0000\n O O58 1.0000 0.4770 0.6905 0.7986 1.0000\n O O59 1.0000 0.9770 0.3095 0.7014 1.0000\n O O60 1.0000 0.5230 0.3095 0.2014 1.0000\n O O61 1.0000 0.9828 0.3174 0.1977 1.0000\n O O62 1.0000 0.5172 0.3174 0.6977 1.0000\n O O63 1.0000 0.0172 0.6826 0.8023 1.0000\n O O64 1.0000 0.4828 0.6826 0.3023 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0f318042-a6aa-4901-ac86-63b9dfbc12a1", "mp_id": "mp-1202709", "action_prompt": "Rotate all surrounding atoms within 3.0163 angstrom of the center atom at index 29 by 149.8856 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2SnH2Cl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnH2Cl4O\n_chemical_formula_sum 'K8 Sn4 H8 Cl16 O4'\n_cell_volume 945.9226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6301 0.9824 0.8157 1\n K K1 1 0.8699 0.5176 0.3157 1\n K K2 1 0.3699 0.4824 0.1843 1\n K K3 1 0.1301 0.0176 0.6843 1\n K K4 1 0.3699 0.0176 0.1843 1\n K K5 1 0.1301 0.4824 0.6843 1\n K K6 1 0.6301 0.5176 0.8157 1\n K K7 1 0.8699 0.9824 0.3157 1\n Sn Sn8 1 0.0083 0.2500 0.0100 1\n Sn Sn9 1 0.4917 0.2500 0.5100 1\n Sn Sn10 1 0.9917 0.7500 0.9900 1\n Sn Sn11 1 0.5083 0.7500 0.4900 1\n H H12 1 0.5774 0.7500 0.0401 1\n H H13 1 0.9226 0.7500 0.5401 1\n H H14 1 0.4226 0.2500 0.9599 1\n H H15 1 0.0774 0.2500 0.4599 1\n H H16 1 0.4375 0.7500 0.9554 1\n H H17 1 0.0625 0.7500 0.4554 1\n H H18 1 0.5625 0.2500 0.0446 1\n H H19 1 0.9375 0.2500 0.5446 1\n Cl Cl20 1 0.8940 0.2500 0.8072 1\n Cl Cl21 1 0.6060 0.2500 0.3072 1\n Cl Cl22 1 0.1060 0.7500 0.1928 1\n Cl Cl23 1 0.3940 0.7500 0.6928 1\n Cl Cl24 1 0.7943 0.0533 0.0572 1\n Cl Cl25 1 0.7057 0.4467 0.5572 1\n Cl Cl26 1 0.2057 0.5533 0.9428 1\n Cl Cl27 1 0.2943 0.9467 0.4428 1\n Cl Cl28 1 0.2057 0.9467 0.9428 1\n Cl Cl29 1 0.2943 0.5533 0.4428 1\n Cl Cl30 1 0.7943 0.4467 0.0572 1\n Cl Cl31 1 0.7057 0.0533 0.5572 1\n Cl Cl32 1 0.8990 0.7500 0.7350 1\n Cl Cl33 1 0.6010 0.7500 0.2350 1\n Cl Cl34 1 0.1010 0.2500 0.2650 1\n Cl Cl35 1 0.3990 0.2500 0.7650 1\n O O36 1 0.5540 0.7500 0.9606 1\n O O37 1 0.9460 0.7500 0.4606 1\n O O38 1 0.4461 0.2500 0.0394 1\n O O39 1 0.0539 0.2500 0.5394 1\n", "output": "data_image0\n_chemical_formula_structural K8Sn4H8Cl16O4\n_chemical_formula_sum \"K8 Sn4 H8 Cl16 O4\"\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6301 0.9824 0.8157 1.0000\n K K2 1.0000 0.8699 0.5176 0.3157 1.0000\n K K3 1.0000 0.3699 0.4824 0.1843 1.0000\n K K4 1.0000 0.1301 0.0176 0.6843 1.0000\n K K5 1.0000 0.3699 0.0176 0.1843 1.0000\n K K6 1.0000 0.1301 0.4824 0.6843 1.0000\n K K7 1.0000 0.6301 0.5176 0.8157 1.0000\n K K8 1.0000 0.8699 0.9824 0.3157 1.0000\n Sn Sn1 1.0000 0.0083 0.2500 0.0100 1.0000\n Sn Sn2 1.0000 0.4917 0.2500 0.5100 1.0000\n Sn Sn3 1.0000 0.9917 0.7500 0.9900 1.0000\n Sn Sn4 1.0000 0.0749 0.7500 0.4758 1.0000\n H H1 1.0000 0.5774 0.7500 0.0401 1.0000\n H H2 1.0000 0.9226 0.7500 0.5401 1.0000\n H H3 1.0000 0.4226 0.2500 0.9599 1.0000\n H H4 1.0000 0.0774 0.2500 0.4599 1.0000\n H H5 1.0000 0.4375 0.7500 0.9554 1.0000\n H H6 1.0000 0.4856 0.7500 0.3519 1.0000\n H H7 1.0000 0.5625 0.2500 0.0446 1.0000\n H H8 1.0000 0.9375 0.2500 0.5446 1.0000\n Cl Cl1 1.0000 0.8940 0.2500 0.8072 1.0000\n Cl Cl2 1.0000 0.6060 0.2500 0.3072 1.0000\n Cl Cl3 1.0000 0.1060 0.7500 0.1928 1.0000\n Cl Cl4 1.0000 0.3940 0.7500 0.6928 1.0000\n Cl Cl5 1.0000 0.7943 0.0533 0.0572 1.0000\n Cl Cl6 1.0000 0.7057 0.4467 0.5572 1.0000\n Cl Cl7 1.0000 0.2057 0.5533 0.9428 1.0000\n Cl Cl8 1.0000 0.2943 0.9467 0.4428 1.0000\n Cl Cl9 1.0000 0.2057 0.9467 0.9428 1.0000\n Cl Cl10 1.0000 0.2943 0.5533 0.4428 1.0000\n Cl Cl11 1.0000 0.7943 0.4467 0.0572 1.0000\n Cl Cl12 1.0000 0.7057 0.0533 0.5572 1.0000\n Cl Cl13 1.0000 0.8990 0.7500 0.7350 1.0000\n Cl Cl14 1.0000 0.6010 0.7500 0.2350 1.0000\n Cl Cl15 1.0000 0.1010 0.2500 0.2650 1.0000\n Cl Cl16 1.0000 0.3990 0.2500 0.7650 1.0000\n O O1 1.0000 0.5540 0.7500 0.9606 1.0000\n O O2 1.0000 0.9460 0.7500 0.4606 1.0000\n O O3 1.0000 0.4461 0.2500 0.0394 1.0000\n O O4 1.0000 0.0539 0.2500 0.5394 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d6672727-0bdf-40ec-a2c6-769248a597d2", "mp_id": "mp-1202898", "action_prompt": "Rotate all surrounding atoms within 2.3323 angstrom of the center atom at index 31 by 180.0515 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_InAs2NO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAs2NO7\n_chemical_formula_sum 'In4 As8 N4 O28'\n_cell_volume 729.4790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.2319 0.2751 0.5642 1\n In In1 1 0.7681 0.7249 0.4358 1\n In In2 1 0.7494 0.2172 0.1143 1\n In In3 1 0.2506 0.7828 0.8857 1\n As As4 1 0.9282 0.3381 0.3436 1\n As As5 1 0.0718 0.6619 0.6564 1\n As As6 1 0.6532 0.1510 0.4309 1\n As As7 1 0.3468 0.8490 0.5691 1\n As As8 1 0.3745 0.3476 0.9322 1\n As As9 1 0.6255 0.6524 0.0678 1\n As As10 1 0.0577 0.2028 0.8724 1\n As As11 1 0.9423 0.7972 0.1276 1\n N N12 1 0.3316 0.5526 0.3184 1\n N N13 1 0.6684 0.4474 0.6816 1\n N N14 1 0.6272 0.0165 0.7875 1\n N N15 1 0.3728 0.9835 0.2125 1\n O O16 1 0.7747 0.5185 0.3391 1\n O O17 1 0.2253 0.4815 0.6609 1\n O O18 1 0.1134 0.3554 0.4001 1\n O O19 1 0.8866 0.6446 0.5999 1\n O O20 1 0.9651 0.2501 0.2038 1\n O O21 1 0.0349 0.7499 0.7962 1\n O O22 1 0.8493 0.2071 0.4498 1\n O O23 1 0.1507 0.7929 0.5502 1\n O O24 1 0.7004 0.9631 0.4935 1\n O O25 1 0.2996 0.0369 0.5065 1\n O O26 1 0.4967 0.2773 0.5221 1\n O O27 1 0.5033 0.7227 0.4779 1\n O O28 1 0.6089 0.1690 0.2800 1\n O O29 1 0.3911 0.8310 0.7200 1\n O O30 1 0.4072 0.5240 0.8925 1\n O O31 1 0.5928 0.4760 0.1075 1\n O O32 1 0.4885 0.2190 0.0349 1\n O O33 1 0.5115 0.7810 0.9651 1\n O O34 1 0.5175 0.1273 0.7639 1\n O O35 1 0.4825 0.8727 0.2361 1\n O O36 1 0.1532 0.3528 0.9307 1\n O O37 1 0.8468 0.6472 0.0693 1\n O O38 1 0.1780 0.0294 0.9342 1\n O O39 1 0.8220 0.9706 0.0658 1\n O O40 1 0.8479 0.2729 0.9326 1\n O O41 1 0.1521 0.7271 0.0674 1\n O O42 1 0.0707 0.2148 0.7174 1\n O O43 1 0.9293 0.7852 0.2826 1\n", "output": "data_image0\n_chemical_formula_structural In4As8N4O28\n_chemical_formula_sum \"In4 As8 N4 O28\"\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.2319 0.2751 0.5642 1.0000\n In In2 1.0000 0.7681 0.7249 0.4358 1.0000\n In In3 1.0000 0.5922 0.7347 0.1008 1.0000\n In In4 1.0000 0.2506 0.7828 0.8857 1.0000\n As As1 1.0000 0.9282 0.3381 0.3436 1.0000\n As As2 1.0000 0.0718 0.6619 0.6564 1.0000\n As As3 1.0000 0.6532 0.1510 0.4309 1.0000\n As As4 1.0000 0.3468 0.8490 0.5691 1.0000\n As As5 1.0000 0.3745 0.3476 0.9322 1.0000\n As As6 1.0000 0.7244 0.2995 0.1471 1.0000\n As As7 1.0000 0.0577 0.2028 0.8724 1.0000\n As As8 1.0000 0.9423 0.7972 0.1276 1.0000\n N N1 1.0000 0.3316 0.5526 0.3184 1.0000\n N N2 1.0000 0.6684 0.4474 0.6816 1.0000\n N N3 1.0000 0.6272 0.0165 0.7875 1.0000\n N N4 1.0000 0.3728 0.9835 0.2125 1.0000\n O O1 1.0000 0.7747 0.5185 0.3391 1.0000\n O O2 1.0000 0.2253 0.4815 0.6609 1.0000\n O O3 1.0000 0.1134 0.3554 0.4001 1.0000\n O O4 1.0000 0.8866 0.6446 0.5999 1.0000\n O O5 1.0000 0.9651 0.2501 0.2038 1.0000\n O O6 1.0000 0.0349 0.7499 0.7962 1.0000\n O O7 1.0000 0.8493 0.2071 0.4498 1.0000\n O O8 1.0000 0.1507 0.7929 0.5502 1.0000\n O O9 1.0000 0.7004 0.9631 0.4935 1.0000\n O O10 1.0000 0.2996 0.0369 0.5065 1.0000\n O O11 1.0000 0.4967 0.2773 0.5221 1.0000\n O O12 1.0000 0.5033 0.7227 0.4779 1.0000\n O O13 1.0000 0.6089 0.1690 0.2800 1.0000\n O O14 1.0000 0.3911 0.8310 0.7200 1.0000\n O O15 1.0000 0.4072 0.5240 0.8925 1.0000\n O O16 1.0000 0.5928 0.4760 0.1075 1.0000\n O O17 1.0000 0.4885 0.2190 0.0349 1.0000\n O O18 1.0000 0.5115 0.7810 0.9651 1.0000\n O O19 1.0000 0.5175 0.1273 0.7639 1.0000\n O O20 1.0000 0.4825 0.8727 0.2361 1.0000\n O O21 1.0000 0.1532 0.3528 0.9307 1.0000\n O O22 1.0000 0.8468 0.6472 0.0693 1.0000\n O O23 1.0000 0.1780 0.0294 0.9342 1.0000\n O O24 1.0000 0.8220 0.9706 0.0658 1.0000\n O O25 1.0000 0.8479 0.2729 0.9326 1.0000\n O O26 1.0000 0.1521 0.7271 0.0674 1.0000\n O O27 1.0000 0.0707 0.2148 0.7174 1.0000\n O O28 1.0000 0.9293 0.7852 0.2826 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "10066f7e-547f-4a88-938b-8bfa5c115767", "mp_id": "mp-1202901", "action_prompt": "Rotate all surrounding atoms within 2.5495 angstrom of the center atom at index 46 by 263.9412 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2YHC2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2YHC2O7\n_chemical_formula_sum 'Na8 Y4 H4 C8 O28'\n_cell_volume 626.3247\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4909 0.2872 0.3816 1\n Na Na1 1 0.7128 0.5091 0.1184 1\n Na Na2 1 0.5091 0.7128 0.6184 1\n Na Na3 1 0.2872 0.4909 0.8816 1\n Na Na4 1 0.1764 0.3553 0.6423 1\n Na Na5 1 0.6447 0.8236 0.8577 1\n Na Na6 1 0.8236 0.6447 0.3577 1\n Na Na7 1 0.3553 0.1764 0.1423 1\n Y Y8 1 0.7814 0.0976 0.6309 1\n Y Y9 1 0.9024 0.2186 0.8691 1\n Y Y10 1 0.2186 0.9024 0.3691 1\n Y Y11 1 0.0976 0.7814 0.1309 1\n H H12 1 0.9407 0.2609 0.6235 1\n H H13 1 0.7391 0.0593 0.8765 1\n H H14 1 0.0593 0.7391 0.3765 1\n H H15 1 0.2609 0.9407 0.1235 1\n C C16 1 0.2327 0.6382 0.6163 1\n C C17 1 0.3618 0.7673 0.8837 1\n C C18 1 0.7673 0.3618 0.3837 1\n C C19 1 0.6382 0.2327 0.1163 1\n C C20 1 0.2825 0.1338 0.4217 1\n C C21 1 0.8662 0.7175 0.0783 1\n C C22 1 0.7175 0.8662 0.5783 1\n C C23 1 0.1338 0.2825 0.9217 1\n O O24 1 0.1807 0.8058 0.5655 1\n O O25 1 0.1942 0.8193 0.9345 1\n O O26 1 0.8193 0.1942 0.4345 1\n O O27 1 0.8058 0.1807 0.0655 1\n O O28 1 0.6930 0.0947 0.2001 1\n O O29 1 0.9053 0.3070 0.2999 1\n O O30 1 0.3070 0.9053 0.7999 1\n O O31 1 0.0947 0.6930 0.7001 1\n O O32 1 0.0128 0.3836 0.8271 1\n O O33 1 0.6164 0.9872 0.6729 1\n O O34 1 0.9872 0.6164 0.1729 1\n O O35 1 0.3836 0.0128 0.3271 1\n O O36 1 0.4085 0.4313 0.5832 1\n O O37 1 0.5687 0.5915 0.9168 1\n O O38 1 0.5915 0.5687 0.4168 1\n O O39 1 0.4313 0.4085 0.0832 1\n O O40 1 0.2408 0.2976 0.4340 1\n O O41 1 0.7024 0.7592 0.0660 1\n O O42 1 0.7592 0.7024 0.5660 1\n O O43 1 0.2976 0.2408 0.9340 1\n O O44 1 0.7810 0.9192 0.4963 1\n O O45 1 0.0808 0.2190 0.0037 1\n O O46 1 0.2190 0.0808 0.5037 1\n O O47 1 0.9192 0.7810 0.9963 1\n O O48 1 0.8263 0.2983 0.6755 1\n O O49 1 0.7017 0.1737 0.8245 1\n O O50 1 0.1737 0.7017 0.3245 1\n O O51 1 0.2983 0.8263 0.1755 1\n", "output": "data_image0\n_chemical_formula_structural Na8Y4H4C8O28\n_chemical_formula_sum \"Na8 Y4 H4 C8 O28\"\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4909 0.2872 0.3816 1.0000\n Na Na2 1.0000 0.7128 0.5091 0.1184 1.0000\n Na Na3 1.0000 0.2233 0.7692 0.8170 1.0000\n Na Na4 1.0000 0.2872 0.4909 0.8816 1.0000\n Na Na5 1.0000 0.1764 0.3553 0.6423 1.0000\n Na Na6 1.0000 0.6447 0.8236 0.8577 1.0000\n Na Na7 1.0000 0.8236 0.6447 0.3577 1.0000\n Na Na8 1.0000 0.3553 0.1764 0.1423 1.0000\n Y Y1 1.0000 0.7814 0.0976 0.6309 1.0000\n Y Y2 1.0000 0.9024 0.2186 0.8691 1.0000\n Y Y3 1.0000 0.6787 0.2280 0.9313 1.0000\n Y Y4 1.0000 0.0976 0.7814 0.1309 1.0000\n H H1 1.0000 0.2881 0.8224 0.5868 1.0000\n H H2 1.0000 0.7391 0.0593 0.8765 1.0000\n H H3 1.0000 0.0593 0.7391 0.3765 1.0000\n H H4 1.0000 0.2609 0.9407 0.1235 1.0000\n C C1 1.0000 0.2327 0.6382 0.6163 1.0000\n C C2 1.0000 0.3618 0.7673 0.8837 1.0000\n C C3 1.0000 0.7673 0.3618 0.3837 1.0000\n C C4 1.0000 0.6382 0.2327 0.1163 1.0000\n C C5 1.0000 0.1911 0.2330 0.5365 1.0000\n C C6 1.0000 0.8662 0.7175 0.0783 1.0000\n C C7 1.0000 0.7175 0.8662 0.5783 1.0000\n C C8 1.0000 0.1338 0.2825 0.9217 1.0000\n O O1 1.0000 0.1807 0.8058 0.5655 1.0000\n O O2 1.0000 0.1942 0.8193 0.9345 1.0000\n O O3 1.0000 0.8193 0.1942 0.4345 1.0000\n O O4 1.0000 0.8058 0.1807 0.0655 1.0000\n O O5 1.0000 0.6930 0.0947 0.2001 1.0000\n O O6 1.0000 0.9053 0.3070 0.2999 1.0000\n O O7 1.0000 0.3070 0.9053 0.7999 1.0000\n O O8 1.0000 0.0947 0.6930 0.7001 1.0000\n O O9 1.0000 0.0128 0.3836 0.8271 1.0000\n O O10 1.0000 0.6164 0.9872 0.6729 1.0000\n O O11 1.0000 0.9872 0.6164 0.1729 1.0000\n O O12 1.0000 0.0355 0.4341 0.4817 1.0000\n O O13 1.0000 0.4085 0.4313 0.5832 1.0000\n O O14 1.0000 0.5687 0.5915 0.9168 1.0000\n O O15 1.0000 0.5915 0.5687 0.4168 1.0000\n O O16 1.0000 0.4313 0.4085 0.0832 1.0000\n O O17 1.0000 0.3059 0.1861 0.6190 1.0000\n O O18 1.0000 0.7024 0.7592 0.0660 1.0000\n O O19 1.0000 0.7592 0.7024 0.5660 1.0000\n O O20 1.0000 0.2976 0.2408 0.9340 1.0000\n O O21 1.0000 0.7810 0.9192 0.4963 1.0000\n O O22 1.0000 0.0808 0.2190 0.0037 1.0000\n O O23 1.0000 0.2190 0.0808 0.5037 1.0000\n O O24 1.0000 0.9192 0.7810 0.9963 1.0000\n O O25 1.0000 0.8263 0.2983 0.6755 1.0000\n O O26 1.0000 0.7017 0.1737 0.8245 1.0000\n O O27 1.0000 0.1737 0.7017 0.3245 1.0000\n O O28 1.0000 0.2983 0.8263 0.1755 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "186e44f2-7e10-4f3d-8487-3fab0751d7cc", "mp_id": "mp-1203035", "action_prompt": "Rotate all surrounding atoms within 3.4940 angstrom of the center atom at index 2 by 73.3862 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Lu2Zn17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2Zn17\n_chemical_formula_sum 'Lu4 Zn34'\n_cell_volume 603.8368\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.2500 0.9994 0.0011 1\n Lu Lu1 1 0.7500 0.0006 0.9989 1\n Lu Lu2 1 0.7500 0.6662 0.6676 1\n Lu Lu3 1 0.2500 0.3338 0.3324 1\n Zn Zn4 1 0.4026 0.6668 0.6664 1\n Zn Zn5 1 0.5974 0.3332 0.3336 1\n Zn Zn6 1 0.9026 0.3332 0.3336 1\n Zn Zn7 1 0.0974 0.6668 0.6664 1\n Zn Zn8 1 0.5000 0.0000 0.5000 1\n Zn Zn9 1 0.5000 0.5000 0.0000 1\n Zn Zn10 1 0.5000 0.5000 0.5000 1\n Zn Zn11 1 0.0000 0.0000 0.5000 1\n Zn Zn12 1 0.0000 0.5000 0.0000 1\n Zn Zn13 1 0.0000 0.5000 0.5000 1\n Zn Zn14 1 0.2500 0.9713 0.3594 1\n Zn Zn15 1 0.2500 0.6698 0.9711 1\n Zn Zn16 1 0.2500 0.3586 0.6696 1\n Zn Zn17 1 0.2500 0.9718 0.6696 1\n Zn Zn18 1 0.2500 0.6694 0.3594 1\n Zn Zn19 1 0.2500 0.3591 0.9711 1\n Zn Zn20 1 0.7500 0.0287 0.6406 1\n Zn Zn21 1 0.7500 0.3302 0.0289 1\n Zn Zn22 1 0.7500 0.6414 0.3304 1\n Zn Zn23 1 0.7500 0.0282 0.3304 1\n Zn Zn24 1 0.7500 0.3306 0.6406 1\n Zn Zn25 1 0.7500 0.6409 0.0289 1\n Zn Zn26 1 0.5156 0.3237 0.8381 1\n Zn Zn27 1 0.5157 0.8380 0.3240 1\n Zn Zn28 1 0.5156 0.8382 0.8381 1\n Zn Zn29 1 0.4844 0.6763 0.1619 1\n Zn Zn30 1 0.4843 0.1620 0.6760 1\n Zn Zn31 1 0.4844 0.1618 0.1619 1\n Zn Zn32 1 0.0156 0.6763 0.1619 1\n Zn Zn33 1 0.0157 0.1620 0.6760 1\n Zn Zn34 1 0.0156 0.1618 0.1619 1\n Zn Zn35 1 0.9844 0.3237 0.8381 1\n Zn Zn36 1 0.9843 0.8380 0.3240 1\n Zn Zn37 1 0.9844 0.8382 0.8381 1\n", "output": "data_image0\n_chemical_formula_structural Lu4Zn34\n_chemical_formula_sum \"Lu4 Zn34\"\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.2500 0.9994 0.0011 1.0000\n Lu Lu2 1.0000 0.7500 0.0006 0.9989 1.0000\n Lu Lu3 1.0000 0.7500 0.6662 0.6676 1.0000\n Lu Lu4 1.0000 0.2500 0.3338 0.3324 1.0000\n Zn Zn1 1.0000 0.6507 0.3453 0.6664 1.0000\n Zn Zn2 1.0000 0.5974 0.3332 0.3336 1.0000\n Zn Zn3 1.0000 0.9026 0.3332 0.3336 1.0000\n Zn Zn4 1.0000 0.5634 0.0627 0.6664 1.0000\n Zn Zn5 1.0000 0.4225 0.3042 0.5000 1.0000\n Zn Zn6 1.0000 0.1745 0.6256 0.0000 1.0000\n Zn Zn7 1.0000 0.9265 0.4471 0.5000 1.0000\n Zn Zn8 1.0000 0.2796 0.8413 0.5000 1.0000\n Zn Zn9 1.0000 0.0316 0.1628 0.0000 1.0000\n Zn Zn10 1.0000 0.7836 0.9843 0.5000 1.0000\n Zn Zn11 1.0000 0.2500 0.9713 0.3594 1.0000\n Zn Zn12 1.0000 0.2500 0.6698 0.9711 1.0000\n Zn Zn13 1.0000 0.2500 0.3586 0.6696 1.0000\n Zn Zn14 1.0000 0.2500 0.9718 0.6696 1.0000\n Zn Zn15 1.0000 0.2500 0.6694 0.3594 1.0000\n Zn Zn16 1.0000 0.2500 0.3591 0.9711 1.0000\n Zn Zn17 1.0000 0.3958 0.4936 0.6406 1.0000\n Zn Zn18 1.0000 0.4001 0.7982 0.0289 1.0000\n Zn Zn19 1.0000 0.9418 0.7795 0.3304 1.0000\n Zn Zn20 1.0000 0.5502 0.6042 0.3304 1.0000\n Zn Zn21 1.0000 0.0963 0.5799 0.6406 1.0000\n Zn Zn22 1.0000 0.0919 0.8870 0.0289 1.0000\n Zn Zn23 1.0000 0.9382 0.2904 0.8381 1.0000\n Zn Zn24 1.0000 0.6830 0.6212 0.3240 1.0000\n Zn Zn25 1.0000 0.4277 0.4375 0.8381 1.0000\n Zn Zn26 1.0000 0.4844 0.6763 0.1619 1.0000\n Zn Zn27 1.0000 0.4843 0.1620 0.6760 1.0000\n Zn Zn28 1.0000 0.4844 0.1618 0.1619 1.0000\n Zn Zn29 1.0000 0.0156 0.6763 0.1619 1.0000\n Zn Zn30 1.0000 0.0157 0.1620 0.6760 1.0000\n Zn Zn31 1.0000 0.0156 0.1618 0.1619 1.0000\n Zn Zn32 1.0000 0.0723 0.7244 0.8381 1.0000\n Zn Zn33 1.0000 0.8170 0.0548 0.3240 1.0000\n Zn Zn34 1.0000 0.5618 0.8715 0.8381 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7da5f486-b605-445d-8685-05150725e2fe", "mp_id": "mp-1203146", "action_prompt": "Rotate all surrounding atoms within 3.1786 angstrom of the center atom at index 65 by 262.6335 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiSi3H30C10(N2Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSi3H30C10(N2Cl)2\n_chemical_formula_sum 'Ti2 Si6 H60 C20 N8 Cl4'\n_cell_volume 1257.6006\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0117 0.5914 0.8520 1\n Ti Ti1 1 0.9883 0.4086 0.1480 1\n Si Si2 1 0.1791 0.9039 0.7782 1\n Si Si3 1 0.8209 0.0961 0.2218 1\n Si Si4 1 0.6770 0.3897 0.7615 1\n Si Si5 1 0.3230 0.6103 0.2385 1\n Si Si6 1 0.8566 0.7005 0.7292 1\n Si Si7 1 0.1434 0.2995 0.2708 1\n H H8 1 0.1690 0.8880 0.5839 1\n H H9 1 0.8310 0.1120 0.4161 1\n H H10 1 0.3428 0.9814 0.6392 1\n H H11 1 0.6572 0.0186 0.3608 1\n H H12 1 0.2835 0.8015 0.6424 1\n H H13 1 0.7165 0.1985 0.3576 1\n H H14 1 0.0392 0.0577 0.7217 1\n H H15 1 0.9608 0.9423 0.2783 1\n H H16 1 0.0800 0.0700 0.8591 1\n H H17 1 0.9200 0.9300 0.1409 1\n H H18 1 0.2139 0.1497 0.7760 1\n H H19 1 0.7861 0.8503 0.2240 1\n H H20 1 0.2902 0.9273 0.9621 1\n H H21 1 0.7098 0.0727 0.0379 1\n H H22 1 0.3609 0.8260 0.8846 1\n H H23 1 0.6391 0.1740 0.1154 1\n H H24 1 0.4160 0.0042 0.8722 1\n H H25 1 0.5840 0.9958 0.1278 1\n H H26 1 0.7755 0.2457 0.6525 1\n H H27 1 0.2245 0.7543 0.3475 1\n H H28 1 0.7947 0.2081 0.7868 1\n H H29 1 0.2053 0.7919 0.2132 1\n H H30 1 0.6248 0.1490 0.7148 1\n H H31 1 0.3752 0.8510 0.2852 1\n H H32 1 0.5530 0.4514 0.9052 1\n H H33 1 0.4470 0.5486 0.0948 1\n H H34 1 0.4868 0.2757 0.8726 1\n H H35 1 0.5132 0.7243 0.1274 1\n H H36 1 0.6513 0.3427 0.9510 1\n H H37 1 0.3487 0.6573 0.0490 1\n H H38 1 0.5920 0.4251 0.5779 1\n H H39 1 0.4080 0.5749 0.4221 1\n H H40 1 0.4523 0.3226 0.6486 1\n H H41 1 0.5477 0.6774 0.3514 1\n H H42 1 0.5119 0.5005 0.6696 1\n H H43 1 0.4881 0.4995 0.3304 1\n H H44 1 0.8770 0.8481 0.9182 1\n H H45 1 0.1230 0.1519 0.0818 1\n H H46 1 0.7639 0.9470 0.8807 1\n H H47 1 0.2361 0.0530 0.1193 1\n H H48 1 0.6894 0.7813 0.9282 1\n H H49 1 0.3106 0.2187 0.0718 1\n H H50 1 0.5997 0.7453 0.6439 1\n H H51 1 0.4003 0.2547 0.3561 1\n H H52 1 0.5268 0.7211 0.7673 1\n H H53 1 0.4732 0.2789 0.2327 1\n H H54 1 0.6043 0.8879 0.7229 1\n H H55 1 0.3957 0.1121 0.2771 1\n H H56 1 0.8131 0.8970 0.5876 1\n H H57 1 0.1869 0.1030 0.4124 1\n H H58 1 0.9404 0.8735 0.5053 1\n H H59 1 0.0596 0.1265 0.4947 1\n H H60 1 0.7550 0.7931 0.4717 1\n H H61 1 0.2450 0.2069 0.5283 1\n H H62 1 0.8815 0.5192 0.5725 1\n H H63 1 0.1185 0.4808 0.4275 1\n H H64 1 0.7949 0.5751 0.4625 1\n H H65 1 0.2051 0.4249 0.5375 1\n H H66 1 0.9807 0.6532 0.4965 1\n H H67 1 0.0193 0.3468 0.5035 1\n C C68 1 0.2497 0.8919 0.6486 1\n C C69 1 0.7503 0.1081 0.3514 1\n C C70 1 0.1219 0.0589 0.7844 1\n C C71 1 0.8781 0.9411 0.2156 1\n C C72 1 0.3239 0.9149 0.8846 1\n C C73 1 0.6761 0.0851 0.1154 1\n C C74 1 0.7245 0.2348 0.7261 1\n C C75 1 0.2755 0.7652 0.2739 1\n C C76 1 0.5846 0.3630 0.8848 1\n C C77 1 0.4154 0.6370 0.1152 1\n C C78 1 0.5475 0.4132 0.6539 1\n C C79 1 0.4525 0.5868 0.3461 1\n C C80 1 0.7725 0.8438 0.8806 1\n C C81 1 0.2275 0.1562 0.1194 1\n C C82 1 0.6144 0.7853 0.7241 1\n C C83 1 0.3856 0.2147 0.2759 1\n C C84 1 0.8376 0.8233 0.5382 1\n C C85 1 0.1624 0.1767 0.4618 1\n C C86 1 0.8767 0.6079 0.5292 1\n C C87 1 0.1233 0.3921 0.4708 1\n N N88 1 0.0309 0.7586 0.7922 1\n N N89 1 0.9691 0.2414 0.2078 1\n N N90 1 0.8299 0.5353 0.7757 1\n N N91 1 0.1701 0.4647 0.2243 1\n N N92 1 0.7536 0.7905 0.7738 1\n N N93 1 0.2464 0.2095 0.2262 1\n N N94 1 0.8426 0.7045 0.5955 1\n N N95 1 0.1574 0.2955 0.4045 1\n Cl Cl96 1 0.1839 0.5251 0.7853 1\n Cl Cl97 1 0.8161 0.4749 0.2147 1\n Cl Cl98 1 0.0356 0.6579 0.0287 1\n Cl Cl99 1 0.9644 0.3421 0.9713 1\n", "output": "data_image0\n_chemical_formula_structural Ti2Si6H60C20N8Cl4\n_chemical_formula_sum \"Ti2 Si6 H60 C20 N8 Cl4\"\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.0117 0.5914 0.8520 1.0000\n Ti Ti2 1.0000 0.9883 0.4086 0.1480 1.0000\n Si Si1 1.0000 0.1791 0.9039 0.7782 1.0000\n Si Si2 1.0000 0.8209 0.0961 0.2218 1.0000\n Si Si3 1.0000 0.6770 0.3897 0.7615 1.0000\n Si Si4 1.0000 0.3230 0.6103 0.2385 1.0000\n Si Si5 1.0000 0.8566 0.7005 0.7292 1.0000\n Si Si6 1.0000 0.1434 0.2995 0.2708 1.0000\n H H1 1.0000 0.1690 0.8880 0.5839 1.0000\n H H2 1.0000 0.8310 0.1120 0.4161 1.0000\n H H3 1.0000 0.3428 0.9814 0.6392 1.0000\n H H4 1.0000 0.6572 0.0186 0.3608 1.0000\n H H5 1.0000 0.2835 0.8015 0.6424 1.0000\n H H6 1.0000 0.7165 0.1985 0.3576 1.0000\n H H7 1.0000 0.0392 0.0577 0.7217 1.0000\n H H8 1.0000 0.9608 0.9423 0.2783 1.0000\n H H9 1.0000 0.0800 0.0700 0.8591 1.0000\n H H10 1.0000 0.9200 0.9300 0.1409 1.0000\n H H11 1.0000 0.2139 0.1497 0.7760 1.0000\n H H12 1.0000 0.7861 0.8503 0.2240 1.0000\n H H13 1.0000 0.2902 0.9273 0.9621 1.0000\n H H14 1.0000 0.7098 0.0727 0.0379 1.0000\n H H15 1.0000 0.3609 0.8260 0.8846 1.0000\n H H16 1.0000 0.6391 0.1740 0.1154 1.0000\n H H17 1.0000 0.4160 0.0042 0.8722 1.0000\n H H18 1.0000 0.5840 0.9958 0.1278 1.0000\n H H19 1.0000 0.7755 0.2457 0.6525 1.0000\n H H20 1.0000 0.2245 0.7543 0.3475 1.0000\n H H21 1.0000 0.7947 0.2081 0.7868 1.0000\n H H22 1.0000 0.2053 0.7919 0.2132 1.0000\n H H23 1.0000 0.6248 0.1490 0.7148 1.0000\n H H24 1.0000 0.3752 0.8510 0.2852 1.0000\n H H25 1.0000 0.5530 0.4514 0.9052 1.0000\n H H26 1.0000 0.4470 0.5486 0.0948 1.0000\n H H27 1.0000 0.4868 0.2757 0.8726 1.0000\n H H28 1.0000 0.5132 0.7243 0.1274 1.0000\n H H29 1.0000 0.6513 0.3427 0.9510 1.0000\n H H30 1.0000 0.3487 0.6573 0.0490 1.0000\n H H31 1.0000 0.5920 0.4251 0.5779 1.0000\n H H32 1.0000 0.4292 0.5588 0.6703 1.0000\n H H33 1.0000 0.4523 0.3226 0.6486 1.0000\n H H34 1.0000 0.5477 0.6774 0.3514 1.0000\n H H35 1.0000 0.5119 0.5005 0.6696 1.0000\n H H36 1.0000 0.4881 0.4995 0.3304 1.0000\n H H37 1.0000 0.8770 0.8481 0.9182 1.0000\n H H38 1.0000 0.1230 0.1519 0.0818 1.0000\n H H39 1.0000 0.7639 0.9470 0.8807 1.0000\n H H40 1.0000 0.2361 0.0530 0.1193 1.0000\n H H41 1.0000 0.6894 0.7813 0.9282 1.0000\n H H42 1.0000 0.3106 0.2187 0.0718 1.0000\n H H43 1.0000 0.5997 0.7453 0.6439 1.0000\n H H44 1.0000 0.4003 0.2547 0.3561 1.0000\n H H45 1.0000 0.5268 0.7211 0.7673 1.0000\n H H46 1.0000 0.4732 0.2789 0.2327 1.0000\n H H47 1.0000 0.6043 0.8879 0.7229 1.0000\n H H48 1.0000 0.3957 0.1121 0.2771 1.0000\n H H49 1.0000 0.8131 0.8970 0.5876 1.0000\n H H50 1.0000 0.1869 0.1030 0.4124 1.0000\n H H51 1.0000 0.9404 0.8735 0.5053 1.0000\n H H52 1.0000 0.1675 0.5095 0.3163 1.0000\n H H53 1.0000 0.7550 0.7931 0.4717 1.0000\n H H54 1.0000 0.3117 0.4583 0.3725 1.0000\n H H55 1.0000 0.8815 0.5192 0.5725 1.0000\n H H56 1.0000 0.1632 0.5611 0.5976 1.0000\n H H57 1.0000 0.7949 0.5751 0.4625 1.0000\n H H58 1.0000 0.2051 0.4249 0.5375 1.0000\n H H59 1.0000 0.9807 0.6532 0.4965 1.0000\n H H60 1.0000 0.0601 0.4765 0.4833 1.0000\n C C1 1.0000 0.2497 0.8919 0.6486 1.0000\n C C2 1.0000 0.7503 0.1081 0.3514 1.0000\n C C3 1.0000 0.1219 0.0589 0.7844 1.0000\n C C4 1.0000 0.8781 0.9411 0.2156 1.0000\n C C5 1.0000 0.3239 0.9149 0.8846 1.0000\n C C6 1.0000 0.6761 0.0851 0.1154 1.0000\n C C7 1.0000 0.7245 0.2348 0.7261 1.0000\n C C8 1.0000 0.2755 0.7652 0.2739 1.0000\n C C9 1.0000 0.5846 0.3630 0.8848 1.0000\n C C10 1.0000 0.4154 0.6370 0.1152 1.0000\n C C11 1.0000 0.5475 0.4132 0.6539 1.0000\n C C12 1.0000 0.4525 0.5868 0.3461 1.0000\n C C13 1.0000 0.7725 0.8438 0.8806 1.0000\n C C14 1.0000 0.2275 0.1562 0.1194 1.0000\n C C15 1.0000 0.6144 0.7853 0.7241 1.0000\n C C16 1.0000 0.3856 0.2147 0.2759 1.0000\n C C17 1.0000 0.8376 0.8233 0.5382 1.0000\n C C18 1.0000 0.2742 0.5469 0.3599 1.0000\n C C19 1.0000 0.8767 0.6079 0.5292 1.0000\n C C20 1.0000 0.1693 0.5140 0.5230 1.0000\n N N1 1.0000 0.0309 0.7586 0.7922 1.0000\n N N2 1.0000 0.9691 0.2414 0.2078 1.0000\n N N3 1.0000 0.8299 0.5353 0.7757 1.0000\n N N4 1.0000 0.1701 0.4647 0.2243 1.0000\n N N5 1.0000 0.7536 0.7905 0.7738 1.0000\n N N6 1.0000 0.2464 0.2095 0.2262 1.0000\n N N7 1.0000 0.8426 0.7045 0.5955 1.0000\n N N8 1.0000 0.2672 0.6091 0.4597 1.0000\n Cl Cl1 1.0000 0.1839 0.5251 0.7853 1.0000\n Cl Cl2 1.0000 0.8161 0.4749 0.2147 1.0000\n Cl Cl3 1.0000 0.0356 0.6579 0.0287 1.0000\n Cl Cl4 1.0000 0.9644 0.3421 0.9713 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "aba32241-163e-436e-a128-5c69c81545ea", "mp_id": "mp-1203196", "action_prompt": "Rotate all surrounding atoms within 2.7670 angstrom of the center atom at index 30 by 148.1523 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H2Os3C8(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2Os3C8(SO4)2\n_chemical_formula_sum 'H4 Os6 C16 S4 O16'\n_cell_volume 827.8609\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0550 0.7046 0.2059 1\n H H1 1 0.2954 0.9450 0.2941 1\n H H2 1 0.9450 0.2954 0.7941 1\n H H3 1 0.7046 0.0550 0.7059 1\n Os Os4 1 0.1667 0.8333 0.2500 1\n Os Os5 1 0.8333 0.1667 0.7500 1\n Os Os6 1 0.2074 0.5413 0.1986 1\n Os Os7 1 0.4587 0.7926 0.3014 1\n Os Os8 1 0.7926 0.4587 0.8014 1\n Os Os9 1 0.5413 0.2074 0.6986 1\n C C10 1 0.9818 0.8538 0.3725 1\n C C11 1 0.1462 0.0182 0.1275 1\n C C12 1 0.0182 0.1462 0.6275 1\n C C13 1 0.8538 0.9818 0.8725 1\n C C14 1 0.0273 0.3764 0.2857 1\n C C15 1 0.6236 0.9727 0.2143 1\n C C16 1 0.9727 0.6236 0.7143 1\n C C17 1 0.3764 0.0273 0.7857 1\n C C18 1 0.3499 0.3883 0.1924 1\n C C19 1 0.6117 0.6501 0.3076 1\n C C20 1 0.6501 0.6117 0.8076 1\n C C21 1 0.3883 0.3499 0.6924 1\n C C22 1 0.1889 0.5516 0.0367 1\n C C23 1 0.4484 0.8111 0.4633 1\n C C24 1 0.8111 0.4484 0.9633 1\n C C25 1 0.5516 0.1889 0.5367 1\n S S26 1 0.2235 0.5904 0.3898 1\n S S27 1 0.4096 0.7765 0.1102 1\n S S28 1 0.7765 0.4096 0.6102 1\n S S29 1 0.5904 0.2235 0.8898 1\n O O30 1 0.8653 0.8661 0.4470 1\n O O31 1 0.1339 0.1347 0.0530 1\n O O32 1 0.1347 0.1339 0.5530 1\n O O33 1 0.8661 0.8653 0.9470 1\n O O34 1 0.9246 0.2712 0.3366 1\n O O35 1 0.7288 0.0754 0.1634 1\n O O36 1 0.0754 0.7288 0.6634 1\n O O37 1 0.2712 0.9246 0.8366 1\n O O38 1 0.4404 0.2966 0.1884 1\n O O39 1 0.7034 0.5596 0.3116 1\n O O40 1 0.5596 0.7034 0.8116 1\n O O41 1 0.2966 0.4404 0.6884 1\n O O42 1 0.1812 0.5564 0.9384 1\n O O43 1 0.4436 0.8188 0.5616 1\n O O44 1 0.8188 0.4436 0.0616 1\n O O45 1 0.5564 0.1812 0.4384 1\n", "output": "data_image0\n_chemical_formula_structural H4Os6C16S4O16\n_chemical_formula_sum \"H4 Os6 C16 S4 O16\"\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0550 0.7046 0.2059 1.0000\n H H2 1.0000 0.2954 0.9450 0.2941 1.0000\n H H3 1.0000 0.9450 0.2954 0.7941 1.0000\n H H4 1.0000 0.7046 0.0550 0.7059 1.0000\n Os Os1 1.0000 0.1667 0.8333 0.2500 1.0000\n Os Os2 1.0000 0.8333 0.1667 0.7500 1.0000\n Os Os3 1.0000 0.2074 0.5413 0.1986 1.0000\n Os Os4 1.0000 0.4587 0.7926 0.3014 1.0000\n Os Os5 1.0000 0.7926 0.4587 0.8014 1.0000\n Os Os6 1.0000 0.5413 0.2074 0.6986 1.0000\n C C1 1.0000 0.8460 0.9786 0.3725 1.0000\n C C2 1.0000 0.1462 0.0182 0.1275 1.0000\n C C3 1.0000 0.0182 0.1462 0.6275 1.0000\n C C4 1.0000 0.8538 0.9818 0.8725 1.0000\n C C5 1.0000 0.0273 0.3764 0.2857 1.0000\n C C6 1.0000 0.6236 0.9727 0.2143 1.0000\n C C7 1.0000 0.9727 0.6236 0.7143 1.0000\n C C8 1.0000 0.3764 0.0273 0.7857 1.0000\n C C9 1.0000 0.3499 0.3883 0.1924 1.0000\n C C10 1.0000 0.6117 0.6501 0.3076 1.0000\n C C11 1.0000 0.6501 0.6117 0.8076 1.0000\n C C12 1.0000 0.3883 0.3499 0.6924 1.0000\n C C13 1.0000 0.1889 0.5516 0.0367 1.0000\n C C14 1.0000 0.4484 0.8111 0.4633 1.0000\n C C15 1.0000 0.8111 0.4484 0.9633 1.0000\n C C16 1.0000 0.5516 0.1889 0.5367 1.0000\n S S1 1.0000 0.2235 0.5904 0.3898 1.0000\n S S2 1.0000 0.4096 0.7765 0.1102 1.0000\n S S3 1.0000 0.7765 0.4096 0.6102 1.0000\n S S4 1.0000 0.5904 0.2235 0.8898 1.0000\n O O1 1.0000 0.8653 0.8661 0.4470 1.0000\n O O2 1.0000 0.1339 0.1347 0.0530 1.0000\n O O3 1.0000 0.1347 0.1339 0.5530 1.0000\n O O4 1.0000 0.8661 0.8653 0.9470 1.0000\n O O5 1.0000 0.9246 0.2712 0.3366 1.0000\n O O6 1.0000 0.7288 0.0754 0.1634 1.0000\n O O7 1.0000 0.0754 0.7288 0.6634 1.0000\n O O8 1.0000 0.2712 0.9246 0.8366 1.0000\n O O9 1.0000 0.4404 0.2966 0.1884 1.0000\n O O10 1.0000 0.7034 0.5596 0.3116 1.0000\n O O11 1.0000 0.5596 0.7034 0.8116 1.0000\n O O12 1.0000 0.2966 0.4404 0.6884 1.0000\n O O13 1.0000 0.1812 0.5564 0.9384 1.0000\n O O14 1.0000 0.4436 0.8188 0.5616 1.0000\n O O15 1.0000 0.8188 0.4436 0.0616 1.0000\n O O16 1.0000 0.5564 0.1812 0.4384 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b23c72dd-8131-43b4-ad95-dcc2062f71a1", "mp_id": "mp-1203220", "action_prompt": "Rotate all surrounding atoms within 2.4430 angstrom of the center atom at index 20 by 267.6362 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_InRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhO3\n_chemical_formula_sum 'In8 Rh8 O24'\n_cell_volume 459.5138\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7448 0.5496 0.7307 1\n In In1 1 0.7552 0.5496 0.2307 1\n In In2 1 0.2552 0.4504 0.2693 1\n In In3 1 0.2448 0.4504 0.7693 1\n In In4 1 0.7342 0.0465 0.2240 1\n In In5 1 0.7658 0.0465 0.7240 1\n In In6 1 0.2658 0.9535 0.7760 1\n In In7 1 0.2342 0.9535 0.2760 1\n Rh Rh8 1 0.5000 0.0000 0.5000 1\n Rh Rh9 1 0.0000 0.0000 0.0000 1\n Rh Rh10 1 0.5000 0.5000 0.0000 1\n Rh Rh11 1 0.0000 0.5000 0.5000 1\n Rh Rh12 1 0.5000 0.0000 0.0000 1\n Rh Rh13 1 0.0000 0.0000 0.5000 1\n Rh Rh14 1 0.5000 0.5000 0.5000 1\n Rh Rh15 1 0.0000 0.5000 0.0000 1\n O O16 1 0.9732 0.3460 0.8976 1\n O O17 1 0.5268 0.3460 0.3976 1\n O O18 1 0.0268 0.6540 0.1024 1\n O O19 1 0.4732 0.6540 0.6024 1\n O O20 1 0.0396 0.1463 0.7513 1\n O O21 1 0.4604 0.1463 0.2513 1\n O O22 1 0.9604 0.8537 0.2487 1\n O O23 1 0.5396 0.8537 0.7487 1\n O O24 1 0.7525 0.9278 0.4726 1\n O O25 1 0.7475 0.9278 0.9726 1\n O O26 1 0.2475 0.0722 0.5274 1\n O O27 1 0.2525 0.0722 0.0274 1\n O O28 1 0.0961 0.2227 0.2483 1\n O O29 1 0.4039 0.2227 0.7483 1\n O O30 1 0.9039 0.7773 0.7517 1\n O O31 1 0.5961 0.7773 0.2517 1\n O O32 1 0.7493 0.4252 0.6017 1\n O O33 1 0.7507 0.4252 0.1017 1\n O O34 1 0.2507 0.5748 0.3983 1\n O O35 1 0.2493 0.5748 0.8983 1\n O O36 1 0.9023 0.2819 0.4657 1\n O O37 1 0.5977 0.2819 0.9657 1\n O O38 1 0.0977 0.7181 0.5343 1\n O O39 1 0.4023 0.7181 0.0343 1\n", "output": "data_image0\n_chemical_formula_structural In8Rh8O24\n_chemical_formula_sum \"In8 Rh8 O24\"\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7448 0.5496 0.7307 1.0000\n In In2 1.0000 0.7552 0.5496 0.2307 1.0000\n In In3 1.0000 0.2552 0.4504 0.2693 1.0000\n In In4 1.0000 0.2448 0.4504 0.7693 1.0000\n In In5 1.0000 0.7342 0.0465 0.2240 1.0000\n In In6 1.0000 0.9822 0.7250 0.0291 1.0000\n In In7 1.0000 0.0550 0.1986 0.5250 1.0000\n In In8 1.0000 0.2342 0.9535 0.2760 1.0000\n Rh Rh1 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh2 1.0000 0.2881 0.1976 0.8218 1.0000\n Rh Rh3 1.0000 0.5000 0.5000 0.0000 1.0000\n Rh Rh4 1.0000 0.7893 0.2059 0.8011 1.0000\n Rh Rh5 1.0000 0.5000 0.0000 0.0000 1.0000\n Rh Rh6 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh7 1.0000 0.5000 0.5000 0.5000 1.0000\n Rh Rh8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.9732 0.3460 0.8976 1.0000\n O O2 1.0000 0.5268 0.3460 0.3976 1.0000\n O O3 1.0000 0.0268 0.6540 0.1024 1.0000\n O O4 1.0000 0.4732 0.6540 0.6024 1.0000\n O O5 1.0000 0.0396 0.1463 0.7513 1.0000\n O O6 1.0000 0.4604 0.1463 0.2513 1.0000\n O O7 1.0000 0.9604 0.8537 0.2487 1.0000\n O O8 1.0000 0.5396 0.8537 0.7487 1.0000\n O O9 1.0000 0.7525 0.9278 0.4726 1.0000\n O O10 1.0000 0.7475 0.9278 0.9726 1.0000\n O O11 1.0000 0.2475 0.0722 0.5274 1.0000\n O O12 1.0000 0.2525 0.0722 0.0274 1.0000\n O O13 1.0000 0.0961 0.2227 0.2483 1.0000\n O O14 1.0000 0.4039 0.2227 0.7483 1.0000\n O O15 1.0000 0.9039 0.7773 0.7517 1.0000\n O O16 1.0000 0.5961 0.7773 0.2517 1.0000\n O O17 1.0000 0.7493 0.4252 0.6017 1.0000\n O O18 1.0000 0.7507 0.4252 0.1017 1.0000\n O O19 1.0000 0.2507 0.5748 0.3983 1.0000\n O O20 1.0000 0.2493 0.5748 0.8983 1.0000\n O O21 1.0000 0.9023 0.2819 0.4657 1.0000\n O O22 1.0000 0.5977 0.2819 0.9657 1.0000\n O O23 1.0000 0.0977 0.7181 0.5343 1.0000\n O O24 1.0000 0.4023 0.7181 0.0343 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5cf7f8e2-cc78-43fa-890f-c8db6abe20db", "mp_id": "mp-1203746", "action_prompt": "Rotate all surrounding atoms within 3.4106 angstrom of the center atom at index 28 by 256.7498 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AsSXeNF10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsSXeNF10\n_chemical_formula_sum 'As4 S4 Xe4 N4 F40'\n_cell_volume 942.9220\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.1802 0.0166 0.0253 1\n As As1 1 0.9834 0.8198 0.4747 1\n As As2 1 0.8198 0.9834 0.9747 1\n As As3 1 0.0166 0.1802 0.5253 1\n S S4 1 0.3872 0.2210 0.3206 1\n S S5 1 0.7790 0.6128 0.1794 1\n S S6 1 0.6128 0.7790 0.6794 1\n S S7 1 0.2210 0.3872 0.8206 1\n Xe Xe8 1 0.4697 0.4137 0.1823 1\n Xe Xe9 1 0.5863 0.5303 0.3177 1\n Xe Xe10 1 0.5303 0.5863 0.8177 1\n Xe Xe11 1 0.4137 0.4697 0.6823 1\n N N12 1 0.5882 0.1371 0.2846 1\n N N13 1 0.8629 0.4118 0.2154 1\n N N14 1 0.4118 0.8629 0.7154 1\n N N15 1 0.1371 0.5882 0.7846 1\n F F16 1 0.1961 0.3427 0.4191 1\n F F17 1 0.6573 0.8039 0.0809 1\n F F18 1 0.8039 0.6573 0.5809 1\n F F19 1 0.3427 0.1961 0.9191 1\n F F20 1 0.1446 0.5091 0.2607 1\n F F21 1 0.4909 0.8554 0.2393 1\n F F22 1 0.8554 0.4909 0.7393 1\n F F23 1 0.5091 0.1446 0.7607 1\n F F24 1 0.6120 0.9372 0.3843 1\n F F25 1 0.0628 0.3880 0.1157 1\n F F26 1 0.3880 0.0628 0.6157 1\n F F27 1 0.9372 0.6120 0.8843 1\n F F28 1 0.3655 0.1593 0.2769 1\n F F29 1 0.8407 0.6345 0.2231 1\n F F30 1 0.6345 0.8407 0.7231 1\n F F31 1 0.1593 0.3655 0.7769 1\n F F32 1 0.9862 0.3116 0.9946 1\n F F33 1 0.6884 0.0138 0.5054 1\n F F34 1 0.0138 0.6884 0.0054 1\n F F35 1 0.3116 0.9862 0.4946 1\n F F36 1 0.3837 0.7086 0.0563 1\n F F37 1 0.2914 0.6163 0.4437 1\n F F38 1 0.6163 0.2914 0.9437 1\n F F39 1 0.7086 0.3837 0.5563 1\n F F40 1 0.3970 0.8938 0.9153 1\n F F41 1 0.1062 0.6030 0.5847 1\n F F42 1 0.6030 0.1062 0.0847 1\n F F43 1 0.8938 0.3970 0.4153 1\n F F44 1 0.9737 0.1236 0.1371 1\n F F45 1 0.8764 0.0263 0.3629 1\n F F46 1 0.0263 0.8764 0.8629 1\n F F47 1 0.1236 0.9737 0.6371 1\n F F48 1 0.3715 0.8807 0.0928 1\n F F49 1 0.1193 0.6285 0.4072 1\n F F50 1 0.6285 0.1193 0.9072 1\n F F51 1 0.8807 0.3715 0.5928 1\n F F52 1 0.9981 0.1379 0.9595 1\n F F53 1 0.8621 0.0019 0.5405 1\n F F54 1 0.0019 0.8621 0.0405 1\n F F55 1 0.1379 0.9981 0.4595 1\n", "output": "data_image0\n_chemical_formula_structural As4S4Xe4N4F40\n_chemical_formula_sum \"As4 S4 Xe4 N4 F40\"\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.1802 0.0166 0.0253 1.0000\n As As2 1.0000 0.9834 0.8198 0.4747 1.0000\n As As3 1.0000 0.8198 0.9834 0.9747 1.0000\n As As4 1.0000 0.0166 0.1802 0.5253 1.0000\n S S1 1.0000 0.3934 0.2627 0.2388 1.0000\n S S2 1.0000 0.7790 0.6128 0.1794 1.0000\n S S3 1.0000 0.6128 0.7790 0.6794 1.0000\n S S4 1.0000 0.2210 0.3872 0.8206 1.0000\n Xe Xe1 1.0000 0.4697 0.4137 0.1823 1.0000\n Xe Xe2 1.0000 0.5863 0.5303 0.3177 1.0000\n Xe Xe3 1.0000 0.5303 0.5863 0.8177 1.0000\n Xe Xe4 1.0000 0.4137 0.4697 0.6823 1.0000\n N N1 1.0000 0.5480 0.1817 0.2826 1.0000\n N N2 1.0000 0.8629 0.4118 0.2154 1.0000\n N N3 1.0000 0.4118 0.8629 0.7154 1.0000\n N N4 1.0000 0.1371 0.5882 0.7846 1.0000\n F F1 1.0000 0.1944 0.4981 0.1597 1.0000\n F F2 1.0000 0.6574 0.8039 0.0809 1.0000\n F F3 1.0000 0.8039 0.6573 0.5809 1.0000\n F F4 1.0000 0.3427 0.1961 0.9191 1.0000\n F F5 1.0000 0.6063 0.0755 0.1502 1.0000\n F F6 1.0000 0.4183 0.9792 0.0266 1.0000\n F F7 1.0000 0.8554 0.4909 0.7393 1.0000\n F F8 1.0000 0.5091 0.1446 0.7607 1.0000\n F F9 1.0000 0.4067 0.3374 0.9470 1.0000\n F F10 1.0000 0.6083 0.7221 0.2448 1.0000\n F F11 1.0000 0.3880 0.0628 0.6157 1.0000\n F F12 1.0000 0.9372 0.6120 0.8843 1.0000\n F F13 1.0000 0.3655 0.1593 0.2769 1.0000\n F F14 1.0000 0.5193 0.9649 0.1155 1.0000\n F F15 1.0000 0.6345 0.8407 0.7231 1.0000\n F F16 1.0000 0.1593 0.3655 0.7769 1.0000\n F F17 1.0000 0.9862 0.3116 0.9946 1.0000\n F F18 1.0000 0.6884 0.0138 0.5054 1.0000\n F F19 1.0000 0.0138 0.6884 0.0054 1.0000\n F F20 1.0000 0.9888 0.6115 0.8913 1.0000\n F F21 1.0000 0.3837 0.7086 0.0563 1.0000\n F F22 1.0000 0.2914 0.6163 0.4437 1.0000\n F F23 1.0000 0.6163 0.2914 0.9437 1.0000\n F F24 1.0000 0.7086 0.3837 0.5563 1.0000\n F F25 1.0000 0.3970 0.8938 0.9153 1.0000\n F F26 1.0000 0.1062 0.6030 0.5847 1.0000\n F F27 1.0000 0.8480 0.6775 0.3616 1.0000\n F F28 1.0000 0.9657 0.4820 0.1405 1.0000\n F F29 1.0000 0.9737 0.1236 0.1371 1.0000\n F F30 1.0000 0.8764 0.0263 0.3629 1.0000\n F F31 1.0000 0.0263 0.8764 0.8629 1.0000\n F F32 1.0000 0.1236 0.9737 0.6371 1.0000\n F F33 1.0000 0.3715 0.8807 0.0928 1.0000\n F F34 1.0000 0.1193 0.6285 0.4072 1.0000\n F F35 1.0000 0.6285 0.1193 0.9072 1.0000\n F F36 1.0000 0.8807 0.3715 0.5928 1.0000\n F F37 1.0000 0.9981 0.1379 0.9595 1.0000\n F F38 1.0000 0.8621 0.0019 0.5405 1.0000\n F F39 1.0000 0.0019 0.8621 0.0405 1.0000\n F F40 1.0000 0.1379 0.9981 0.4595 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "470ea5d5-f4d4-41ae-a4a9-f07d1db3e38b", "mp_id": "mp-1203808", "action_prompt": "Rotate all surrounding atoms within 2.6604 angstrom of the center atom at index 91 by 184.7421 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg17(SiO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg17(SiO3)20\n_chemical_formula_sum 'Mg17 Si20 O60'\n_cell_volume 1166.4968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7345 0.5000 0.5310 1\n Mg Mg1 1 0.2655 0.5000 0.4690 1\n Mg Mg2 1 0.1987 0.5000 0.6025 1\n Mg Mg3 1 0.8013 0.5000 0.3975 1\n Mg Mg4 1 0.6624 0.5000 0.6751 1\n Mg Mg5 1 0.3376 0.5000 0.3249 1\n Mg Mg6 1 0.1287 0.5000 0.7427 1\n Mg Mg7 1 0.8713 0.5000 0.2573 1\n Mg Mg8 1 0.5976 0.5000 0.8048 1\n Mg Mg9 1 0.4024 0.5000 0.1952 1\n Mg Mg10 1 0.0406 0.0000 0.9189 1\n Mg Mg11 1 0.9594 0.0000 0.0811 1\n Mg Mg12 1 0.5720 0.0000 0.8560 1\n Mg Mg13 1 0.4280 -0.0000 0.1440 1\n Mg Mg14 1 0.5000 -0.0000 0.0000 1\n Mg Mg15 1 0.1054 -0.0000 0.7892 1\n Mg Mg16 1 0.8946 0.0000 0.2108 1\n Si Si17 1 0.2142 0.7910 0.5332 1\n Si Si18 1 0.2526 0.2090 0.5332 1\n Si Si19 1 0.7858 0.2090 0.4668 1\n Si Si20 1 0.7474 0.7910 0.4668 1\n Si Si21 1 0.1382 0.7875 0.6674 1\n Si Si22 1 0.1944 0.2125 0.6674 1\n Si Si23 1 0.8618 0.2125 0.3326 1\n Si Si24 1 0.8056 0.7875 0.3326 1\n Si Si25 1 0.6010 0.7969 0.7365 1\n Si Si26 1 0.6625 0.2031 0.7365 1\n Si Si27 1 0.3990 0.2031 0.2635 1\n Si Si28 1 0.3375 0.7969 0.2635 1\n Si Si29 1 0.5534 0.7149 0.9327 1\n Si Si30 1 0.5139 0.2851 0.9327 1\n Si Si31 1 0.4466 0.2851 0.0673 1\n Si Si32 1 0.4861 0.7149 0.0673 1\n Si Si33 1 0.0923 0.7020 0.8636 1\n Si Si34 1 0.0442 0.2980 0.8636 1\n Si Si35 1 0.9077 0.2980 0.1364 1\n Si Si36 1 0.9558 0.7020 0.1364 1\n O O37 1 0.7878 0.5910 0.6032 1\n O O38 1 0.6089 0.4090 0.6032 1\n O O39 1 0.2122 0.4090 0.3968 1\n O O40 1 0.3911 0.5910 0.3968 1\n O O41 1 0.9463 0.8495 0.4991 1\n O O42 1 0.5546 0.1505 0.4991 1\n O O43 1 0.0537 0.1505 0.5009 1\n O O44 1 0.4454 0.8495 0.5009 1\n O O45 1 0.3194 0.6175 0.5334 1\n O O46 1 0.1472 0.3825 0.5334 1\n O O47 1 0.6806 0.3825 0.4666 1\n O O48 1 0.8528 0.6175 0.4666 1\n O O49 1 0.1442 0.8456 0.6008 1\n O O50 1 0.2549 0.1544 0.6008 1\n O O51 1 0.8558 0.1544 0.3992 1\n O O52 1 0.7451 0.8456 0.3992 1\n O O53 1 0.2506 0.6150 0.6716 1\n O O54 1 0.0777 0.3850 0.6716 1\n O O55 1 0.7494 0.3850 0.3284 1\n O O56 1 0.9223 0.6150 0.3284 1\n O O57 1 0.8326 0.8486 0.6994 1\n O O58 1 0.4680 0.1514 0.6994 1\n O O59 1 0.1674 0.1514 0.3006 1\n O O60 1 0.5320 0.8486 0.3006 1\n O O61 1 0.3187 0.8520 0.7043 1\n O O62 1 0.9770 0.1480 0.7043 1\n O O63 1 0.6813 0.1480 0.2957 1\n O O64 1 0.0230 0.8520 0.2957 1\n O O65 1 0.7163 0.6228 0.7410 1\n O O66 1 0.5426 0.3772 0.7410 1\n O O67 1 0.2837 0.3772 0.2590 1\n O O68 1 0.4574 0.6228 0.2590 1\n O O69 1 0.4931 0.8817 0.7970 1\n O O70 1 0.7099 0.1183 0.7970 1\n O O71 1 0.5069 0.1183 0.2030 1\n O O72 1 0.2901 0.8817 0.2030 1\n O O73 1 0.9598 0.9344 0.0000 1\n O O74 1 0.0402 0.0656 0.0000 1\n O O75 1 0.4522 0.8878 0.9296 1\n O O76 1 0.6182 0.1122 0.9296 1\n O O77 1 0.5478 0.1122 0.0704 1\n O O78 1 0.3818 0.8878 0.0704 1\n O O79 1 0.9816 0.8764 0.8581 1\n O O80 1 0.1603 0.1236 0.8581 1\n O O81 1 0.0184 0.1236 0.1419 1\n O O82 1 0.8397 0.8764 0.1419 1\n O O83 1 0.2104 0.6165 0.8037 1\n O O84 1 0.9859 0.3835 0.8037 1\n O O85 1 0.7896 0.3835 0.1963 1\n O O86 1 0.0141 0.6165 0.1963 1\n O O87 1 0.3548 0.6524 0.9018 1\n O O88 1 0.7434 0.3476 0.9018 1\n O O89 1 0.6452 0.3476 0.0982 1\n O O90 1 0.2566 0.6524 0.0982 1\n O O91 1 0.8515 0.6510 0.8972 1\n O O92 1 0.2512 0.3490 0.8972 1\n O O93 1 0.1485 0.3490 0.1028 1\n O O94 1 0.7488 0.6510 0.1028 1\n O O95 1 0.5662 0.6610 0.0000 1\n O O96 1 0.4338 0.3390 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Mg17Si20O60\n_chemical_formula_sum \"Mg17 Si20 O60\"\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7345 0.5000 0.5310 1.0000\n Mg Mg2 1.0000 0.2655 0.5000 0.4690 1.0000\n Mg Mg3 1.0000 0.1987 0.5000 0.6025 1.0000\n Mg Mg4 1.0000 0.8013 0.5000 0.3975 1.0000\n Mg Mg5 1.0000 0.6624 0.5000 0.6751 1.0000\n Mg Mg6 1.0000 0.3376 0.5000 0.3249 1.0000\n Mg Mg7 1.0000 0.1287 0.5000 0.7427 1.0000\n Mg Mg8 1.0000 0.8713 0.5000 0.2573 1.0000\n Mg Mg9 1.0000 0.5976 0.5000 0.8048 1.0000\n Mg Mg10 1.0000 0.4024 0.5000 0.1952 1.0000\n Mg Mg11 1.0000 0.0406 0.0000 0.9189 1.0000\n Mg Mg12 1.0000 0.9594 0.0000 0.0811 1.0000\n Mg Mg13 1.0000 0.5720 0.0000 0.8560 1.0000\n Mg Mg14 1.0000 0.4280 0.0000 0.1440 1.0000\n Mg Mg15 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg16 1.0000 0.1054 0.0000 0.7892 1.0000\n Mg Mg17 1.0000 0.8946 0.0000 0.2108 1.0000\n Si Si1 1.0000 0.2142 0.7910 0.5332 1.0000\n Si Si2 1.0000 0.2526 0.2090 0.5332 1.0000\n Si Si3 1.0000 0.7858 0.2090 0.4668 1.0000\n Si Si4 1.0000 0.7474 0.7910 0.4668 1.0000\n Si Si5 1.0000 0.1382 0.7875 0.6674 1.0000\n Si Si6 1.0000 0.1944 0.2125 0.6674 1.0000\n Si Si7 1.0000 0.8618 0.2125 0.3326 1.0000\n Si Si8 1.0000 0.8056 0.7875 0.3326 1.0000\n Si Si9 1.0000 0.6010 0.7969 0.7365 1.0000\n Si Si10 1.0000 0.6625 0.2031 0.7365 1.0000\n Si Si11 1.0000 0.3990 0.2031 0.2635 1.0000\n Si Si12 1.0000 0.3375 0.7969 0.2635 1.0000\n Si Si13 1.0000 0.1155 0.5986 0.9327 1.0000\n Si Si14 1.0000 0.5139 0.2851 0.9327 1.0000\n Si Si15 1.0000 0.4466 0.2851 0.0673 1.0000\n Si Si16 1.0000 0.4861 0.7149 0.0673 1.0000\n Si Si17 1.0000 0.6272 0.6350 0.8636 1.0000\n Si Si18 1.0000 0.0442 0.2980 0.8636 1.0000\n Si Si19 1.0000 0.9077 0.2980 0.1364 1.0000\n Si Si20 1.0000 0.9558 0.7020 0.1364 1.0000\n O O1 1.0000 0.7878 0.5910 0.6032 1.0000\n O O2 1.0000 0.6089 0.4090 0.6032 1.0000\n O O3 1.0000 0.2122 0.4090 0.3968 1.0000\n O O4 1.0000 0.3911 0.5910 0.3968 1.0000\n O O5 1.0000 0.9463 0.8495 0.4991 1.0000\n O O6 1.0000 0.5546 0.1505 0.4991 1.0000\n O O7 1.0000 0.0537 0.1505 0.5009 1.0000\n O O8 1.0000 0.4454 0.8495 0.5009 1.0000\n O O9 1.0000 0.3194 0.6175 0.5334 1.0000\n O O10 1.0000 0.1472 0.3825 0.5334 1.0000\n O O11 1.0000 0.6806 0.3825 0.4666 1.0000\n O O12 1.0000 0.8528 0.6175 0.4666 1.0000\n O O13 1.0000 0.1442 0.8456 0.6008 1.0000\n O O14 1.0000 0.2549 0.1544 0.6008 1.0000\n O O15 1.0000 0.8558 0.1544 0.3992 1.0000\n O O16 1.0000 0.7451 0.8456 0.3992 1.0000\n O O17 1.0000 0.2506 0.6150 0.6716 1.0000\n O O18 1.0000 0.0777 0.3850 0.6716 1.0000\n O O19 1.0000 0.7494 0.3850 0.3284 1.0000\n O O20 1.0000 0.9223 0.6150 0.3284 1.0000\n O O21 1.0000 0.8326 0.8486 0.6994 1.0000\n O O22 1.0000 0.4680 0.1514 0.6994 1.0000\n O O23 1.0000 0.1674 0.1514 0.3006 1.0000\n O O24 1.0000 0.5320 0.8486 0.3006 1.0000\n O O25 1.0000 0.3187 0.8520 0.7043 1.0000\n O O26 1.0000 0.9770 0.1480 0.7043 1.0000\n O O27 1.0000 0.6813 0.1480 0.2957 1.0000\n O O28 1.0000 0.0230 0.8520 0.2957 1.0000\n O O29 1.0000 0.7163 0.6228 0.7410 1.0000\n O O30 1.0000 0.5426 0.3772 0.7410 1.0000\n O O31 1.0000 0.2837 0.3772 0.2590 1.0000\n O O32 1.0000 0.4574 0.6228 0.2590 1.0000\n O O33 1.0000 0.4931 0.8817 0.7970 1.0000\n O O34 1.0000 0.7099 0.1183 0.7970 1.0000\n O O35 1.0000 0.5069 0.1183 0.2030 1.0000\n O O36 1.0000 0.2901 0.8817 0.2030 1.0000\n O O37 1.0000 0.9598 0.9344 0.0000 1.0000\n O O38 1.0000 0.0402 0.0656 0.0000 1.0000\n O O39 1.0000 0.4522 0.8878 0.9296 1.0000\n O O40 1.0000 0.6182 0.1122 0.9296 1.0000\n O O41 1.0000 0.5478 0.1122 0.0704 1.0000\n O O42 1.0000 0.3818 0.8878 0.0704 1.0000\n O O43 1.0000 0.9816 0.8764 0.8581 1.0000\n O O44 1.0000 0.1603 0.1236 0.8581 1.0000\n O O45 1.0000 0.0184 0.1236 0.1419 1.0000\n O O46 1.0000 0.8397 0.8764 0.1419 1.0000\n O O47 1.0000 0.2104 0.6165 0.8037 1.0000\n O O48 1.0000 0.9859 0.3835 0.8037 1.0000\n O O49 1.0000 0.7896 0.3835 0.1963 1.0000\n O O50 1.0000 0.0141 0.6165 0.1963 1.0000\n O O51 1.0000 0.3276 0.6727 0.9018 1.0000\n O O52 1.0000 0.7434 0.3476 0.9018 1.0000\n O O53 1.0000 0.6452 0.3476 0.0982 1.0000\n O O54 1.0000 0.2566 0.6524 0.0982 1.0000\n O O55 1.0000 0.8515 0.6510 0.8972 1.0000\n O O56 1.0000 0.2512 0.3490 0.8972 1.0000\n O O57 1.0000 0.1485 0.3490 0.1028 1.0000\n O O58 1.0000 0.7488 0.6510 0.1028 1.0000\n O O59 1.0000 0.5662 0.6610 0.0000 1.0000\n O O60 1.0000 0.4338 0.3390 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "38853316-83a3-4280-8e62-45482f3d334b", "mp_id": "mp-1203996", "action_prompt": "Rotate all surrounding atoms within 2.7397 angstrom of the center atom at index 15 by 255.5697 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sn2H10C8N2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2H10C8N2O13\n_chemical_formula_sum 'Sn4 H20 C16 N4 O26'\n_cell_volume 878.3285\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.1176 0.7924 0.0881 1\n Sn Sn1 1 0.8824 0.7924 0.4119 1\n Sn Sn2 1 0.8824 0.2076 0.9119 1\n Sn Sn3 1 0.1176 0.2076 0.5881 1\n H H4 1 0.6552 0.9344 0.1846 1\n H H5 1 0.3448 0.9344 0.3154 1\n H H6 1 0.3448 0.0656 0.8154 1\n H H7 1 0.6552 0.0656 0.6846 1\n H H8 1 0.4833 0.8786 0.1409 1\n H H9 1 0.5167 0.8786 0.3591 1\n H H10 1 0.5167 0.1214 0.8591 1\n H H11 1 0.4833 0.1214 0.6409 1\n H H12 1 0.5355 0.1430 0.1474 1\n H H13 1 0.4645 0.1430 0.3526 1\n H H14 1 0.4645 0.8570 0.8526 1\n H H15 1 0.5355 0.8570 0.6474 1\n H H16 1 0.6543 0.0663 0.0322 1\n H H17 1 0.3457 0.0663 0.4678 1\n H H18 1 0.3457 0.9337 0.9678 1\n H H19 1 0.6543 0.9337 0.5322 1\n H H20 1 0.5920 0.7952 0.0251 1\n H H21 1 0.4080 0.7952 0.4749 1\n H H22 1 0.4080 0.2048 0.9749 1\n H H23 1 0.5920 0.2048 0.5251 1\n C C24 1 0.2527 0.3380 0.1294 1\n C C25 1 0.7473 0.3380 0.3706 1\n C C26 1 0.7473 0.6620 0.8706 1\n C C27 1 0.2527 0.6620 0.6294 1\n C C28 1 0.3772 0.4921 0.1341 1\n C C29 1 0.6228 0.4921 0.3659 1\n C C30 1 0.6228 0.5079 0.8659 1\n C C31 1 0.3772 0.5079 0.6341 1\n C C32 1 0.0752 0.7725 0.2857 1\n C C33 1 0.9248 0.7725 0.2143 1\n C C34 1 0.9248 0.2275 0.7143 1\n C C35 1 0.0752 0.2275 0.7857 1\n C C36 1 0.5687 0.9644 0.0367 1\n C C37 1 0.4313 0.9644 0.4633 1\n C C38 1 0.4313 0.0356 0.9633 1\n C C39 1 0.5687 0.0356 0.5367 1\n N N40 1 0.5613 0.9829 0.1348 1\n N N41 1 0.4387 0.9829 0.3652 1\n N N42 1 0.4387 0.0171 0.8652 1\n N N43 1 0.5613 0.0171 0.6348 1\n O O44 1 0.3500 0.6974 0.1328 1\n O O45 1 0.6500 0.6974 0.3672 1\n O O46 1 0.6500 0.3026 0.8672 1\n O O47 1 0.3500 0.3026 0.6328 1\n O O48 1 0.1322 0.4264 0.1095 1\n O O49 1 0.8678 0.4264 0.3905 1\n O O50 1 0.8678 0.5736 0.8905 1\n O O51 1 0.1322 0.5736 0.6095 1\n O O52 1 0.2789 0.1402 0.1439 1\n O O53 1 0.7211 0.1402 0.3561 1\n O O54 1 0.7211 0.8598 0.8561 1\n O O55 1 0.2789 0.8598 0.6439 1\n O O56 1 0.4911 0.4158 0.1370 1\n O O57 1 0.5089 0.4158 0.3630 1\n O O58 1 0.5089 0.5842 0.8630 1\n O O59 1 0.4911 0.5842 0.6370 1\n O O60 1 0.1726 0.7928 0.2499 1\n O O61 1 0.8274 0.7928 0.2501 1\n O O62 1 0.8274 0.2072 0.7501 1\n O O63 1 0.1726 0.2072 0.7499 1\n O O64 1 0.9066 0.7570 0.1264 1\n O O65 1 0.0934 0.7570 0.3736 1\n O O66 1 0.0934 0.2430 0.8736 1\n O O67 1 0.9066 0.2430 0.6264 1\n O O68 1 0.0000 0.2338 0.2500 1\n O O69 1 0.0000 0.7662 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Sn4H20C16N4O26\n_chemical_formula_sum \"Sn4 H20 C16 N4 O26\"\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.1176 0.7924 0.0881 1.0000\n Sn Sn2 1.0000 0.8824 0.7924 0.4119 1.0000\n Sn Sn3 1.0000 0.8824 0.2076 0.9119 1.0000\n Sn Sn4 1.0000 0.1176 0.2076 0.5881 1.0000\n H H1 1.0000 0.6552 0.9344 0.1846 1.0000\n H H2 1.0000 0.3448 0.9344 0.3154 1.0000\n H H3 1.0000 0.3448 0.0656 0.8154 1.0000\n H H4 1.0000 0.4919 0.0656 0.7102 1.0000\n H H5 1.0000 0.4833 0.8786 0.1409 1.0000\n H H6 1.0000 0.5167 0.8786 0.3591 1.0000\n H H7 1.0000 0.5167 0.1214 0.8591 1.0000\n H H8 1.0000 0.5400 0.1214 0.6143 1.0000\n H H9 1.0000 0.5355 0.1430 0.1474 1.0000\n H H10 1.0000 0.4645 0.1430 0.3526 1.0000\n H H11 1.0000 0.4645 0.8570 0.8526 1.0000\n H H12 1.0000 0.5355 0.8570 0.6474 1.0000\n H H13 1.0000 0.6543 0.0663 0.0322 1.0000\n H H14 1.0000 0.3457 0.0663 0.4678 1.0000\n H H15 1.0000 0.3457 0.9337 0.9678 1.0000\n H H16 1.0000 0.7191 0.9337 0.8005 1.0000\n H H17 1.0000 0.5920 0.7952 0.0251 1.0000\n H H18 1.0000 0.7803 0.7952 0.6600 1.0000\n H H19 1.0000 0.4080 0.2048 0.9749 1.0000\n H H20 1.0000 0.5920 0.2048 0.5251 1.0000\n C C1 1.0000 0.2527 0.3380 0.1294 1.0000\n C C2 1.0000 0.7473 0.3380 0.3706 1.0000\n C C3 1.0000 0.7473 0.6620 0.8706 1.0000\n C C4 1.0000 0.2527 0.6620 0.6294 1.0000\n C C5 1.0000 0.3772 0.4921 0.1341 1.0000\n C C6 1.0000 0.6228 0.4921 0.3659 1.0000\n C C7 1.0000 0.6228 0.5079 0.8659 1.0000\n C C8 1.0000 0.5397 0.5079 0.5430 1.0000\n C C9 1.0000 0.0752 0.7725 0.2857 1.0000\n C C10 1.0000 0.9248 0.7725 0.2143 1.0000\n C C11 1.0000 0.9248 0.2275 0.7143 1.0000\n C C12 1.0000 0.0752 0.2275 0.7857 1.0000\n C C13 1.0000 0.5687 0.9644 0.0367 1.0000\n C C14 1.0000 0.7999 0.9644 0.6834 1.0000\n C C15 1.0000 0.4313 0.0356 0.9633 1.0000\n C C16 1.0000 0.7039 0.0356 0.7370 1.0000\n N N1 1.0000 0.5613 0.9829 0.1348 1.0000\n N N2 1.0000 0.4387 0.9829 0.3652 1.0000\n N N3 1.0000 0.4387 0.0171 0.8652 1.0000\n N N4 1.0000 0.5569 0.0171 0.6732 1.0000\n O O1 1.0000 0.3500 0.6974 0.1328 1.0000\n O O2 1.0000 0.6500 0.6974 0.3672 1.0000\n O O3 1.0000 0.6500 0.3026 0.8672 1.0000\n O O4 1.0000 0.3500 0.3026 0.6328 1.0000\n O O5 1.0000 0.1322 0.4264 0.1095 1.0000\n O O6 1.0000 0.8678 0.4264 0.3905 1.0000\n O O7 1.0000 0.8678 0.5736 0.8905 1.0000\n O O8 1.0000 0.1322 0.5736 0.6095 1.0000\n O O9 1.0000 0.2789 0.1402 0.1439 1.0000\n O O10 1.0000 0.7211 0.1402 0.3561 1.0000\n O O11 1.0000 0.7211 0.8598 0.8561 1.0000\n O O12 1.0000 0.5153 0.8598 0.4673 1.0000\n O O13 1.0000 0.4911 0.4158 0.1370 1.0000\n O O14 1.0000 0.5089 0.4158 0.3630 1.0000\n O O15 1.0000 0.5089 0.5842 0.8630 1.0000\n O O16 1.0000 0.5465 0.5842 0.6221 1.0000\n O O17 1.0000 0.1726 0.7928 0.2499 1.0000\n O O18 1.0000 0.8274 0.7928 0.2501 1.0000\n O O19 1.0000 0.8274 0.2072 0.7501 1.0000\n O O20 1.0000 0.1726 0.2072 0.7499 1.0000\n O O21 1.0000 0.9066 0.7570 0.1264 1.0000\n O O22 1.0000 0.0934 0.7570 0.3736 1.0000\n O O23 1.0000 0.0934 0.2430 0.8736 1.0000\n O O24 1.0000 0.9066 0.2430 0.6264 1.0000\n O O25 1.0000 0.0000 0.2338 0.2500 1.0000\n O O26 1.0000 0.0000 0.7662 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78b05f75-a522-48f7-a4af-6caa6051d9e8", "mp_id": "mp-1204064", "action_prompt": "Rotate all surrounding atoms within 3.3655 angstrom of the center atom at index 16 by 99.5182 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu3Ag5(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ag5(PO4)4\n_chemical_formula_sum 'Cu6 Ag10 P8 O32'\n_cell_volume 711.6741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5000 0.0000 0.5000 1\n Cu Cu1 1 0.0000 0.5000 0.0000 1\n Cu Cu2 1 0.8252 0.3782 0.5245 1\n Cu Cu3 1 0.6218 0.1748 0.9755 1\n Cu Cu4 1 0.1748 0.6218 0.4755 1\n Cu Cu5 1 0.3782 0.8252 0.0245 1\n Ag Ag6 1 0.7273 0.2727 0.7500 1\n Ag Ag7 1 0.2727 0.7273 0.2500 1\n Ag Ag8 1 0.5854 0.1447 0.6221 1\n Ag Ag9 1 0.8553 0.4146 0.8779 1\n Ag Ag10 1 0.4146 0.8553 0.3779 1\n Ag Ag11 1 0.1447 0.5854 0.1221 1\n Ag Ag12 1 0.4312 0.9215 0.7504 1\n Ag Ag13 1 0.0785 0.5688 0.7496 1\n Ag Ag14 1 0.5688 0.0785 0.2496 1\n Ag Ag15 1 0.9215 0.4312 0.2504 1\n P P16 1 0.5164 0.0492 0.8791 1\n P P17 1 0.9508 0.4836 0.6209 1\n P P18 1 0.4836 0.9508 0.1209 1\n P P19 1 0.0492 0.5164 0.3791 1\n P P20 1 0.1963 0.8195 0.8977 1\n P P21 1 0.1805 0.8037 0.6023 1\n P P22 1 0.8037 0.1805 0.1023 1\n P P23 1 0.8195 0.1963 0.3977 1\n O O24 1 0.6386 0.7998 0.9500 1\n O O25 1 0.2002 0.3614 0.5500 1\n O O26 1 0.3614 0.2002 0.0500 1\n O O27 1 0.7998 0.6386 0.4500 1\n O O28 1 0.6402 0.0994 0.8770 1\n O O29 1 0.9006 0.3598 0.6230 1\n O O30 1 0.3598 0.9006 0.1230 1\n O O31 1 0.0994 0.6402 0.3770 1\n O O32 1 0.1995 0.3023 0.9019 1\n O O33 1 0.6977 0.8005 0.5981 1\n O O34 1 0.8005 0.6977 0.0981 1\n O O35 1 0.3023 0.1995 0.4019 1\n O O36 1 0.5869 0.9883 0.7883 1\n O O37 1 0.0117 0.4131 0.7117 1\n O O38 1 0.4131 0.0117 0.2117 1\n O O39 1 0.9883 0.5869 0.2883 1\n O O40 1 0.8857 0.1230 0.9050 1\n O O41 1 0.8770 0.1143 0.5950 1\n O O42 1 0.1143 0.8770 0.0950 1\n O O43 1 0.1230 0.8857 0.4050 1\n O O44 1 0.3595 0.8008 0.9228 1\n O O45 1 0.1992 0.6405 0.5772 1\n O O46 1 0.6405 0.1992 0.0772 1\n O O47 1 0.8008 0.3595 0.4228 1\n O O48 1 0.2193 0.6266 0.9560 1\n O O49 1 0.3734 0.7807 0.5440 1\n O O50 1 0.7807 0.3734 0.0440 1\n O O51 1 0.6266 0.2193 0.4560 1\n O O52 1 0.3068 0.7718 0.8017 1\n O O53 1 0.2282 0.6932 0.6983 1\n O O54 1 0.6932 0.2282 0.1983 1\n O O55 1 0.7718 0.3068 0.3017 1\n", "output": "data_image0\n_chemical_formula_structural Cu6Ag10P8O32\n_chemical_formula_sum \"Cu6 Ag10 P8 O32\"\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.1893 0.9329 1.0000 1.0000\n Cu Cu3 1.0000 0.8252 0.3782 0.5245 1.0000\n Cu Cu4 1.0000 0.9250 0.5065 0.9755 1.0000\n Cu Cu5 1.0000 0.1748 0.6218 0.4755 1.0000\n Cu Cu6 1.0000 0.8890 0.1090 0.0245 1.0000\n Ag Ag1 1.0000 0.7273 0.2727 0.7500 1.0000\n Ag Ag2 1.0000 0.2727 0.7273 0.2500 1.0000\n Ag Ag3 1.0000 0.5854 0.1447 0.6221 1.0000\n Ag Ag4 1.0000 0.8553 0.4146 0.8779 1.0000\n Ag Ag5 1.0000 0.4146 0.8553 0.3779 1.0000\n Ag Ag6 1.0000 0.1447 0.5854 0.1221 1.0000\n Ag Ag7 1.0000 0.4312 0.9215 0.7504 1.0000\n Ag Ag8 1.0000 0.5507 0.8495 0.7496 1.0000\n Ag Ag9 1.0000 0.5688 0.0785 0.2496 1.0000\n Ag Ag10 1.0000 0.9215 0.4312 0.2504 1.0000\n P P1 1.0000 0.5164 0.0492 0.8791 1.0000\n P P2 1.0000 0.9508 0.4836 0.6209 1.0000\n P P3 1.0000 0.4836 0.9508 0.1209 1.0000\n P P4 1.0000 0.0492 0.5164 0.3791 1.0000\n P P5 1.0000 0.1963 0.8195 0.8977 1.0000\n P P6 1.0000 0.1805 0.8037 0.6023 1.0000\n P P7 1.0000 0.8037 0.1805 0.1023 1.0000\n P P8 1.0000 0.8195 0.1963 0.3977 1.0000\n O O1 1.0000 0.7871 0.3888 0.9500 1.0000\n O O2 1.0000 0.2002 0.3614 0.5500 1.0000\n O O3 1.0000 0.0270 0.2268 0.0500 1.0000\n O O4 1.0000 0.7998 0.6386 0.4500 1.0000\n O O5 1.0000 0.2133 0.3464 0.8770 1.0000\n O O6 1.0000 0.9006 0.3598 0.6230 1.0000\n O O7 1.0000 0.3598 0.9006 0.1230 1.0000\n O O8 1.0000 0.0994 0.6402 0.3770 1.0000\n O O9 1.0000 0.5546 0.8378 0.9019 1.0000\n O O10 1.0000 0.6977 0.8005 0.5981 1.0000\n O O11 1.0000 0.8005 0.6977 0.0981 1.0000\n O O12 1.0000 0.3023 0.1995 0.4019 1.0000\n O O13 1.0000 0.8249 0.4111 0.7883 1.0000\n O O14 1.0000 0.0117 0.4131 0.7117 1.0000\n O O15 1.0000 0.4131 0.0117 0.2117 1.0000\n O O16 1.0000 0.9883 0.5869 0.2883 1.0000\n O O17 1.0000 0.8857 0.1230 0.9050 1.0000\n O O18 1.0000 0.8770 0.1143 0.5950 1.0000\n O O19 1.0000 0.1143 0.8770 0.0950 1.0000\n O O20 1.0000 0.1230 0.8857 0.4050 1.0000\n O O21 1.0000 0.3595 0.8008 0.9228 1.0000\n O O22 1.0000 0.1992 0.6405 0.5772 1.0000\n O O23 1.0000 0.6405 0.1992 0.0772 1.0000\n O O24 1.0000 0.8008 0.3595 0.4228 1.0000\n O O25 1.0000 0.2193 0.6266 0.9560 1.0000\n O O26 1.0000 0.3734 0.7807 0.5440 1.0000\n O O27 1.0000 0.7807 0.3734 0.0440 1.0000\n O O28 1.0000 0.6266 0.2193 0.4560 1.0000\n O O29 1.0000 0.3068 0.7718 0.8017 1.0000\n O O30 1.0000 0.2282 0.6932 0.6983 1.0000\n O O31 1.0000 0.6932 0.2282 0.1983 1.0000\n O O32 1.0000 0.7718 0.3068 0.3017 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "631b6c72-4c86-4764-9120-c2a30b84f6d1", "mp_id": "mp-1204087", "action_prompt": "Rotate all surrounding atoms within 3.5532 angstrom of the center atom at index 34 by 160.6453 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K3Mg18Sn11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3Mg18Sn11\n_chemical_formula_sum 'K6 Mg36 Sn22'\n_cell_volume 1712.9328\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6666 0.3333 0.0827 1\n K K1 1 0.3334 0.6667 0.5827 1\n K K2 1 0.3334 0.6667 0.9173 1\n K K3 1 0.6666 0.3333 0.4173 1\n K K4 1 0.3334 0.6667 0.2500 1\n K K5 1 0.6666 0.3333 0.7500 1\n Mg Mg6 1 0.1098 0.8545 0.2500 1\n Mg Mg7 1 0.1455 0.2553 0.2500 1\n Mg Mg8 1 0.7447 0.8902 0.2500 1\n Mg Mg9 1 0.8902 0.1455 0.7500 1\n Mg Mg10 1 0.8545 0.7447 0.7500 1\n Mg Mg11 1 0.2553 0.1098 0.7500 1\n Mg Mg12 1 0.8529 0.7311 0.0836 1\n Mg Mg13 1 0.2689 0.1218 0.0836 1\n Mg Mg14 1 0.8782 0.1471 0.0836 1\n Mg Mg15 1 0.1471 0.2689 0.5836 1\n Mg Mg16 1 0.7311 0.8782 0.5836 1\n Mg Mg17 1 0.1218 0.8529 0.5836 1\n Mg Mg18 1 0.1471 0.2689 0.9164 1\n Mg Mg19 1 0.7311 0.8782 0.9164 1\n Mg Mg20 1 0.1218 0.8529 0.9164 1\n Mg Mg21 1 0.8529 0.7311 0.4164 1\n Mg Mg22 1 0.2689 0.1218 0.4164 1\n Mg Mg23 1 0.8782 0.1471 0.4164 1\n Mg Mg24 1 0.6265 0.5673 0.2500 1\n Mg Mg25 1 0.4327 0.0591 0.2500 1\n Mg Mg26 1 0.9409 0.3735 0.2500 1\n Mg Mg27 1 0.3735 0.4327 0.7500 1\n Mg Mg28 1 0.5673 0.9409 0.7500 1\n Mg Mg29 1 0.0591 0.6265 0.7500 1\n Mg Mg30 1 0.0570 0.6230 0.0837 1\n Mg Mg31 1 0.3770 0.4340 0.0837 1\n Mg Mg32 1 0.5660 0.9430 0.0837 1\n Mg Mg33 1 0.9430 0.3770 0.5837 1\n Mg Mg34 1 0.6230 0.5660 0.5837 1\n Mg Mg35 1 0.4340 0.0570 0.5837 1\n Mg Mg36 1 0.9430 0.3770 0.9163 1\n Mg Mg37 1 0.6230 0.5660 0.9163 1\n Mg Mg38 1 0.4340 0.0570 0.9163 1\n Mg Mg39 1 0.0570 0.6230 0.4163 1\n Mg Mg40 1 0.3770 0.4340 0.4163 1\n Mg Mg41 1 0.5660 0.9430 0.4163 1\n Sn Sn42 1 0.0000 0.0000 0.1402 1\n Sn Sn43 1 1.0000 -0.0000 0.6402 1\n Sn Sn44 1 1.0000 -0.0000 0.8598 1\n Sn Sn45 1 0.0000 0.0000 0.3598 1\n Sn Sn46 1 0.2959 0.8868 0.0840 1\n Sn Sn47 1 0.1132 0.4092 0.0840 1\n Sn Sn48 1 0.5908 0.7041 0.0840 1\n Sn Sn49 1 0.7041 0.1132 0.5840 1\n Sn Sn50 1 0.8868 0.5908 0.5840 1\n Sn Sn51 1 0.4092 0.2959 0.5840 1\n Sn Sn52 1 0.7041 0.1132 0.9160 1\n Sn Sn53 1 0.8868 0.5908 0.9160 1\n Sn Sn54 1 0.4092 0.2959 0.9160 1\n Sn Sn55 1 0.2959 0.8868 0.4160 1\n Sn Sn56 1 0.1132 0.4092 0.4160 1\n Sn Sn57 1 0.5908 0.7041 0.4160 1\n Sn Sn58 1 0.8859 0.5854 0.2500 1\n Sn Sn59 1 0.4146 0.3005 0.2500 1\n Sn Sn60 1 0.6995 0.1141 0.2500 1\n Sn Sn61 1 0.1141 0.4146 0.7500 1\n Sn Sn62 1 0.5854 0.6995 0.7500 1\n Sn Sn63 1 0.3005 0.8859 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural K6Mg36Sn22\n_chemical_formula_sum \"K6 Mg36 Sn22\"\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6666 0.3333 0.0827 1.0000\n K K2 1.0000 0.3334 0.6667 0.5827 1.0000\n K K3 1.0000 0.3334 0.6667 0.9173 1.0000\n K K4 1.0000 0.6666 0.3333 0.4173 1.0000\n K K5 1.0000 0.3334 0.6667 0.2500 1.0000\n K K6 1.0000 0.6666 0.3333 0.7500 1.0000\n Mg Mg1 1.0000 0.1098 0.8545 0.2500 1.0000\n Mg Mg2 1.0000 0.1455 0.2553 0.2500 1.0000\n Mg Mg3 1.0000 0.7447 0.8902 0.2500 1.0000\n Mg Mg4 1.0000 0.8902 0.1455 0.7500 1.0000\n Mg Mg5 1.0000 0.6427 0.7447 0.3865 1.0000\n Mg Mg6 1.0000 0.2553 0.1098 0.7500 1.0000\n Mg Mg7 1.0000 0.8529 0.7311 0.0836 1.0000\n Mg Mg8 1.0000 0.2689 0.1218 0.0836 1.0000\n Mg Mg9 1.0000 0.8782 0.1471 0.0836 1.0000\n Mg Mg10 1.0000 0.1471 0.2689 0.5836 1.0000\n Mg Mg11 1.0000 0.8244 0.8782 0.5973 1.0000\n Mg Mg12 1.0000 0.1218 0.8529 0.5836 1.0000\n Mg Mg13 1.0000 0.1471 0.2689 0.9164 1.0000\n Mg Mg14 1.0000 0.7311 0.8782 0.9164 1.0000\n Mg Mg15 1.0000 0.1218 0.8529 0.9164 1.0000\n Mg Mg16 1.0000 0.5017 0.7311 0.6998 1.0000\n Mg Mg17 1.0000 0.2689 0.1218 0.4164 1.0000\n Mg Mg18 1.0000 0.8782 0.1471 0.4164 1.0000\n Mg Mg19 1.0000 0.6265 0.5673 0.2500 1.0000\n Mg Mg20 1.0000 0.4327 0.0591 0.2500 1.0000\n Mg Mg21 1.0000 0.9409 0.3735 0.2500 1.0000\n Mg Mg22 1.0000 0.7933 0.4327 0.4785 1.0000\n Mg Mg23 1.0000 0.5673 0.9409 0.7500 1.0000\n Mg Mg24 1.0000 0.0591 0.6265 0.7500 1.0000\n Mg Mg25 1.0000 0.0570 0.6230 0.0837 1.0000\n Mg Mg26 1.0000 0.3770 0.4340 0.0837 1.0000\n Mg Mg27 1.0000 0.5660 0.9430 0.0837 1.0000\n Mg Mg28 1.0000 0.9430 0.3770 0.5837 1.0000\n Mg Mg29 1.0000 0.6230 0.5660 0.5837 1.0000\n Mg Mg30 1.0000 0.4340 0.0570 0.5837 1.0000\n Mg Mg31 1.0000 0.9430 0.3770 0.9163 1.0000\n Mg Mg32 1.0000 0.6230 0.5660 0.9163 1.0000\n Mg Mg33 1.0000 0.4340 0.0570 0.9163 1.0000\n Mg Mg34 1.0000 0.0570 0.6230 0.4163 1.0000\n Mg Mg35 1.0000 0.6619 0.4340 0.7925 1.0000\n Mg Mg36 1.0000 0.5660 0.9430 0.4163 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.1402 1.0000\n Sn Sn2 1.0000 1.0000 1.0000 0.6402 1.0000\n Sn Sn3 1.0000 1.0000 1.0000 0.8598 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.3598 1.0000\n Sn Sn5 1.0000 0.2959 0.8868 0.0840 1.0000\n Sn Sn6 1.0000 0.1132 0.4092 0.0840 1.0000\n Sn Sn7 1.0000 0.5908 0.7041 0.0840 1.0000\n Sn Sn8 1.0000 0.7041 0.1132 0.5840 1.0000\n Sn Sn9 1.0000 0.3984 0.5908 0.5121 1.0000\n Sn Sn10 1.0000 0.5625 0.2959 0.6056 1.0000\n Sn Sn11 1.0000 0.7041 0.1132 0.9160 1.0000\n Sn Sn12 1.0000 0.8868 0.5908 0.9160 1.0000\n Sn Sn13 1.0000 0.4092 0.2959 0.9160 1.0000\n Sn Sn14 1.0000 0.2959 0.8868 0.4160 1.0000\n Sn Sn15 1.0000 0.1132 0.4092 0.4160 1.0000\n Sn Sn16 1.0000 0.7225 0.7041 0.7706 1.0000\n Sn Sn17 1.0000 0.8859 0.5854 0.2500 1.0000\n Sn Sn18 1.0000 0.4146 0.3005 0.2500 1.0000\n Sn Sn19 1.0000 0.6995 0.1141 0.2500 1.0000\n Sn Sn20 1.0000 0.1141 0.4146 0.7500 1.0000\n Sn Sn21 1.0000 0.8527 0.6995 0.4563 1.0000\n Sn Sn22 1.0000 0.3005 0.8859 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "776de8a5-f3fd-420f-9080-1decaf6dbaf5", "mp_id": "mp-1204178", "action_prompt": "Rotate all surrounding atoms within 3.1915 angstrom of the center atom at index 37 by 289.3958 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cs2AsH5O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2AsH5O6\n_chemical_formula_sum 'Cs8 As4 H20 O24'\n_cell_volume 855.5400\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2589 0.7554 0.2335 1\n Cs Cs1 1 0.7411 0.7446 0.7335 1\n Cs Cs2 1 0.7411 0.2446 0.7665 1\n Cs Cs3 1 0.2589 0.2554 0.2665 1\n Cs Cs4 1 0.7500 0.7535 0.4169 1\n Cs Cs5 1 0.2500 0.7465 0.9169 1\n Cs Cs6 1 0.2500 0.2465 0.5831 1\n Cs Cs7 1 0.7500 0.2535 0.0831 1\n As As8 1 0.7454 0.2364 0.3590 1\n As As9 1 0.2546 0.2636 0.8590 1\n As As10 1 0.2546 0.7636 0.6410 1\n As As11 1 0.7454 0.7364 0.1410 1\n H H12 1 0.1482 0.9484 0.0817 1\n H H13 1 0.8518 0.5516 0.5817 1\n H H14 1 0.8518 0.0516 0.9183 1\n H H15 1 0.1482 0.4484 0.4183 1\n H H16 1 0.3486 0.0488 0.4168 1\n H H17 1 0.6514 0.4512 0.9168 1\n H H18 1 0.6514 0.9512 0.5832 1\n H H19 1 0.3486 0.5488 0.0832 1\n H H20 1 0.7758 0.4828 0.2656 1\n H H21 1 0.2242 0.0172 0.7656 1\n H H22 1 0.2242 0.5172 0.7344 1\n H H23 1 0.7758 0.9828 0.2344 1\n H H24 1 0.1791 0.8748 0.4674 1\n H H25 1 0.8209 0.6252 0.9674 1\n H H26 1 0.8209 0.1252 0.5326 1\n H H27 1 0.1791 0.3748 0.0326 1\n H H28 1 0.3158 0.1224 0.0299 1\n H H29 1 0.6842 0.3776 0.5299 1\n H H30 1 0.6842 0.8776 0.9701 1\n H H31 1 0.3158 0.6224 0.4701 1\n O O32 1 0.8661 0.4424 0.2921 1\n O O33 1 0.1339 0.0576 0.7921 1\n O O34 1 0.1339 0.5576 0.7079 1\n O O35 1 0.8661 0.9424 0.2079 1\n O O36 1 0.5709 0.2454 0.4228 1\n O O37 1 0.4291 0.2546 0.9228 1\n O O38 1 0.4291 0.7546 0.5772 1\n O O39 1 0.5709 0.7454 0.0772 1\n O O40 1 0.6516 0.0618 0.2804 1\n O O41 1 0.3484 0.4382 0.7804 1\n O O42 1 0.3484 0.9382 0.7196 1\n O O43 1 0.6516 0.5618 0.2196 1\n O O44 1 0.9258 0.2417 0.4238 1\n O O45 1 0.0742 0.2583 0.9238 1\n O O46 1 0.0742 0.7583 0.5762 1\n O O47 1 0.9258 0.7417 0.0762 1\n O O48 1 0.2101 0.9496 0.4103 1\n O O49 1 0.7899 0.5504 0.9103 1\n O O50 1 0.7899 0.0504 0.5897 1\n O O51 1 0.2101 0.4496 0.0897 1\n O O52 1 0.2869 0.0474 0.0865 1\n O O53 1 0.7131 0.4526 0.5865 1\n O O54 1 0.7131 0.9526 0.9135 1\n O O55 1 0.2869 0.5474 0.4135 1\n", "output": "data_image0\n_chemical_formula_structural Cs8As4H20O24\n_chemical_formula_sum \"Cs8 As4 H20 O24\"\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2589 0.7554 0.2335 1.0000\n Cs Cs2 1.0000 0.7411 0.7446 0.7335 1.0000\n Cs Cs3 1.0000 0.7411 0.2446 0.7665 1.0000\n Cs Cs4 1.0000 0.2589 0.2554 0.2665 1.0000\n Cs Cs5 1.0000 0.7500 0.7535 0.4169 1.0000\n Cs Cs6 1.0000 0.2500 0.7465 0.9169 1.0000\n Cs Cs7 1.0000 0.2500 0.2465 0.5831 1.0000\n Cs Cs8 1.0000 0.7500 0.2535 0.0831 1.0000\n As As1 1.0000 0.7454 0.2364 0.3590 1.0000\n As As2 1.0000 0.3151 0.3754 0.9059 1.0000\n As As3 1.0000 0.2546 0.7636 0.6410 1.0000\n As As4 1.0000 0.7454 0.7364 0.1410 1.0000\n H H1 1.0000 0.1482 0.9484 0.0817 1.0000\n H H2 1.0000 0.8518 0.5516 0.5817 1.0000\n H H3 1.0000 0.8518 0.0516 0.9183 1.0000\n H H4 1.0000 0.1482 0.4484 0.4183 1.0000\n H H5 1.0000 0.3486 0.0488 0.4168 1.0000\n H H6 1.0000 0.5864 0.3310 0.0156 1.0000\n H H7 1.0000 0.6514 0.9512 0.5832 1.0000\n H H8 1.0000 0.3486 0.5488 0.0832 1.0000\n H H9 1.0000 0.7758 0.4828 0.2656 1.0000\n H H10 1.0000 0.4671 0.4659 0.7562 1.0000\n H H11 1.0000 0.2242 0.5172 0.7344 1.0000\n H H12 1.0000 0.7758 0.9828 0.2344 1.0000\n H H13 1.0000 0.1791 0.8748 0.4674 1.0000\n H H14 1.0000 0.8209 0.6252 0.9674 1.0000\n H H15 1.0000 0.8209 0.1252 0.5326 1.0000\n H H16 1.0000 0.0248 0.9376 0.6852 1.0000\n H H17 1.0000 0.2556 0.8589 0.5626 1.0000\n H H18 1.0000 0.6842 0.3776 0.5299 1.0000\n H H19 1.0000 0.6842 0.8776 0.9701 1.0000\n H H20 1.0000 0.3158 0.6224 0.4701 1.0000\n O O1 1.0000 0.8661 0.4424 0.2921 1.0000\n O O2 1.0000 0.3357 0.4305 0.7845 1.0000\n O O3 1.0000 0.1339 0.5576 0.7079 1.0000\n O O4 1.0000 0.8661 0.9424 0.2079 1.0000\n O O5 1.0000 0.5709 0.2454 0.4228 1.0000\n O O6 1.0000 0.4291 0.2546 0.9228 1.0000\n O O7 1.0000 0.4291 0.7546 0.5772 1.0000\n O O8 1.0000 0.5709 0.7454 0.0772 1.0000\n O O9 1.0000 0.6516 0.0618 0.2804 1.0000\n O O10 1.0000 0.4243 0.5785 0.9640 1.0000\n O O11 1.0000 0.3484 0.9382 0.7196 1.0000\n O O12 1.0000 0.6516 0.5618 0.2196 1.0000\n O O13 1.0000 0.9258 0.2417 0.4238 1.0000\n O O14 1.0000 0.0719 0.2541 0.9250 1.0000\n O O15 1.0000 0.0742 0.7583 0.5762 1.0000\n O O16 1.0000 0.9258 0.7417 0.0762 1.0000\n O O17 1.0000 0.2101 0.9496 0.4103 1.0000\n O O18 1.0000 0.6955 0.3759 0.0612 1.0000\n O O19 1.0000 0.7899 0.0504 0.5897 1.0000\n O O20 1.0000 0.2101 0.4496 0.0897 1.0000\n O O21 1.0000 0.1971 0.7294 0.5452 1.0000\n O O22 1.0000 0.7131 0.4526 0.5865 1.0000\n O O23 1.0000 0.7131 0.9526 0.9135 1.0000\n O O24 1.0000 0.2869 0.5474 0.4135 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "418c672a-14f5-45df-acca-b9b232147c62", "mp_id": "mp-1204195", "action_prompt": "Rotate all surrounding atoms within 3.6193 angstrom of the center atom at index 16 by 145.2904 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_U6Fe30P19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U6Fe30P19\n_chemical_formula_sum 'U6 Fe30 P19'\n_cell_volume 667.1188\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0995 0.0000 0.7063 1\n U U1 1 0.2938 0.0000 0.3934 1\n U U2 1 0.6067 0.0000 0.9006 1\n U U3 1 0.3945 0.5000 0.0988 1\n U U4 1 0.9011 0.5000 0.2957 1\n U U5 1 0.7042 0.5000 0.6053 1\n Fe Fe6 1 0.5355 0.0000 0.0760 1\n Fe Fe7 1 0.9240 0.0000 0.4595 1\n Fe Fe8 1 0.5405 0.0000 0.4645 1\n Fe Fe9 1 0.0290 0.0000 0.8911 1\n Fe Fe10 1 0.1089 0.0000 0.1381 1\n Fe Fe11 1 0.8626 0.0000 0.9708 1\n Fe Fe12 1 0.4159 0.0000 0.2639 1\n Fe Fe13 1 0.7361 0.0000 0.1521 1\n Fe Fe14 1 0.8480 0.0000 0.5840 1\n Fe Fe15 1 0.2307 0.0000 0.9578 1\n Fe Fe16 1 0.0424 0.0000 0.2728 1\n Fe Fe17 1 0.7272 0.0000 0.7695 1\n Fe Fe18 1 0.3492 0.0000 0.7758 1\n Fe Fe19 1 0.2243 0.0000 0.5735 1\n Fe Fe20 1 0.4266 0.0000 0.6508 1\n Fe Fe21 1 0.2695 0.5000 0.2314 1\n Fe Fe22 1 0.7686 0.5000 0.0383 1\n Fe Fe23 1 0.9615 0.5000 0.7302 1\n Fe Fe24 1 0.1598 0.5000 0.0335 1\n Fe Fe25 1 0.9666 0.5000 0.1263 1\n Fe Fe26 1 0.8737 0.5000 0.8403 1\n Fe Fe27 1 0.5726 0.5000 0.3482 1\n Fe Fe28 1 0.6518 0.5000 0.2244 1\n Fe Fe29 1 0.7756 0.5000 0.4274 1\n Fe Fe30 1 0.2640 0.5000 0.8459 1\n Fe Fe31 1 0.1540 0.5000 0.4181 1\n Fe Fe32 1 0.5819 0.5000 0.7359 1\n Fe Fe33 1 0.0756 0.5000 0.5405 1\n Fe Fe34 1 0.4594 0.5000 0.5350 1\n Fe Fe35 1 0.4649 0.5000 0.9244 1\n P P36 1 0.2535 0.0000 0.1242 1\n P P37 1 0.8759 0.0000 0.1294 1\n P P38 1 0.8705 0.0000 0.7463 1\n P P39 1 0.5541 0.0000 0.2371 1\n P P40 1 0.7628 0.0000 0.3170 1\n P P41 1 0.6830 0.0000 0.4457 1\n P P42 1 0.3716 0.0000 0.9362 1\n P P43 1 0.0637 0.0000 0.4354 1\n P P44 1 0.5646 0.0000 0.6284 1\n P P45 1 0.4344 0.5000 0.3715 1\n P P46 1 0.6284 0.5000 0.0630 1\n P P47 1 0.9371 0.5000 0.5656 1\n P P48 1 0.1255 0.5000 0.8706 1\n P P49 1 0.1294 0.5000 0.2550 1\n P P50 1 0.7448 0.5000 0.8743 1\n P P51 1 0.2369 0.5000 0.6822 1\n P P52 1 0.3178 0.5000 0.5547 1\n P P53 1 0.4454 0.5000 0.7632 1\n P P54 1 0.0002 0.5000 0.0001 1\n", "output": "data_image0\n_chemical_formula_structural U6Fe30P19\n_chemical_formula_sum \"U6 Fe30 P19\"\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0995 0.0000 0.7063 1.0000\n U U2 1.0000 0.1840 0.7583 0.1737 1.0000\n U U3 1.0000 0.6067 0.0000 0.9006 1.0000\n U U4 1.0000 0.3945 0.5000 0.0988 1.0000\n U U5 1.0000 0.9207 0.5431 0.3349 1.0000\n U U6 1.0000 0.7042 0.5000 0.6053 1.0000\n Fe Fe1 1.0000 0.5355 0.0000 0.0760 1.0000\n Fe Fe2 1.0000 0.9240 0.0000 0.4595 1.0000\n Fe Fe3 1.0000 0.5405 0.0000 0.4645 1.0000\n Fe Fe4 1.0000 0.0290 0.0000 0.8911 1.0000\n Fe Fe5 1.0000 0.2315 0.2701 0.3836 1.0000\n Fe Fe6 1.0000 0.8626 0.0000 0.9708 1.0000\n Fe Fe7 1.0000 0.4159 0.0000 0.2639 1.0000\n Fe Fe8 1.0000 0.7361 0.0000 0.1521 1.0000\n Fe Fe9 1.0000 0.8480 0.0000 0.5840 1.0000\n Fe Fe10 1.0000 0.2307 0.0000 0.9578 1.0000\n Fe Fe11 1.0000 0.0424 0.0000 0.2728 1.0000\n Fe Fe12 1.0000 0.7272 0.0000 0.7695 1.0000\n Fe Fe13 1.0000 0.3492 0.0000 0.7758 1.0000\n Fe Fe14 1.0000 0.2243 0.0000 0.5735 1.0000\n Fe Fe15 1.0000 0.4266 0.0000 0.6508 1.0000\n Fe Fe16 1.0000 0.2695 0.5000 0.2314 1.0000\n Fe Fe17 1.0000 0.7686 0.5000 0.0383 1.0000\n Fe Fe18 1.0000 0.9615 0.5000 0.7302 1.0000\n Fe Fe19 1.0000 0.1598 0.5000 0.0335 1.0000\n Fe Fe20 1.0000 0.1404 0.8828 0.4741 1.0000\n Fe Fe21 1.0000 0.8737 0.5000 0.8403 1.0000\n Fe Fe22 1.0000 0.5726 0.5000 0.3482 1.0000\n Fe Fe23 1.0000 0.6518 0.5000 0.2244 1.0000\n Fe Fe24 1.0000 0.7756 0.5000 0.4274 1.0000\n Fe Fe25 1.0000 0.2640 0.5000 0.8459 1.0000\n Fe Fe26 1.0000 0.0621 0.2976 0.2342 1.0000\n Fe Fe27 1.0000 0.5819 0.5000 0.7359 1.0000\n Fe Fe28 1.0000 0.0756 0.5000 0.5405 1.0000\n Fe Fe29 1.0000 0.4594 0.5000 0.5350 1.0000\n Fe Fe30 1.0000 0.4649 0.5000 0.9244 1.0000\n P P1 1.0000 0.2535 0.0000 0.1242 1.0000\n P P2 1.0000 0.0065 0.2875 0.3907 1.0000\n P P3 1.0000 0.8705 0.0000 0.7463 1.0000\n P P4 1.0000 0.5541 0.0000 0.2371 1.0000\n P P5 1.0000 0.7628 0.0000 0.3170 1.0000\n P P6 1.0000 0.6830 0.0000 0.4457 1.0000\n P P7 1.0000 0.3716 0.0000 0.9362 1.0000\n P P8 1.0000 0.9157 0.6740 0.1392 1.0000\n P P9 1.0000 0.5646 0.0000 0.6284 1.0000\n P P10 1.0000 0.4344 0.5000 0.3715 1.0000\n P P11 1.0000 0.6284 0.5000 0.0630 1.0000\n P P12 1.0000 0.9371 0.5000 0.5656 1.0000\n P P13 1.0000 0.1255 0.5000 0.8706 1.0000\n P P14 1.0000 0.1861 0.6248 0.3684 1.0000\n P P15 1.0000 0.7448 0.5000 0.8743 1.0000\n P P16 1.0000 0.2369 0.5000 0.6822 1.0000\n P P17 1.0000 0.3178 0.5000 0.5547 1.0000\n P P18 1.0000 0.4454 0.5000 0.7632 1.0000\n P P19 1.0000 0.0002 0.5000 0.0001 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e0681049-6f7e-44b1-9924-b06e3c5a787a", "mp_id": "mp-1204482", "action_prompt": "Rotate all surrounding atoms within 2.0209 angstrom of the center atom at index 16 by 60.4406 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cs2CrH4F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CrH4F10\n_chemical_formula_sum 'Cs4 Cr2 H8 F20'\n_cell_volume 533.8113\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7835 0.4748 0.8349 1\n Cs Cs1 1 0.7165 0.9748 0.3349 1\n Cs Cs2 1 0.2165 0.5252 0.1651 1\n Cs Cs3 1 0.2835 0.0252 0.6651 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.2960 0.5482 0.7677 1\n H H7 1 0.2040 0.0482 0.2677 1\n H H8 1 0.7040 0.4518 0.2323 1\n H H9 1 0.7960 0.9518 0.7323 1\n H H10 1 0.5967 0.1654 0.0049 1\n H H11 1 0.9033 0.6654 0.5049 1\n H H12 1 0.4033 0.8346 0.9951 1\n H H13 1 0.0967 0.3346 0.4951 1\n F F14 1 0.2606 0.4243 0.4447 1\n F F15 1 0.2394 0.9243 0.9447 1\n F F16 1 0.7394 0.5757 0.5553 1\n F F17 1 0.7606 0.0757 0.0553 1\n F F18 1 0.5355 0.3026 0.5618 1\n F F19 1 0.9645 0.8026 0.0618 1\n F F20 1 0.4645 0.6974 0.4382 1\n F F21 1 0.0355 0.1974 0.9382 1\n F F22 1 0.4108 0.6290 0.6808 1\n F F23 1 0.0892 0.1290 0.1808 1\n F F24 1 0.5892 0.3710 0.3192 1\n F F25 1 0.9108 0.8710 0.8192 1\n F F26 1 0.2257 0.4835 0.8230 1\n F F27 1 0.2743 0.9835 0.3230 1\n F F28 1 0.7743 0.5165 0.1770 1\n F F29 1 0.7257 0.0165 0.6770 1\n F F30 1 0.5050 0.2344 0.9709 1\n F F31 1 0.9950 0.7344 0.4709 1\n F F32 1 0.4950 0.7656 0.0291 1\n F F33 1 0.0050 0.2656 0.5291 1\n", "output": "data_image0\n_chemical_formula_structural Cs4Cr2H8F20\n_chemical_formula_sum \"Cs4 Cr2 H8 F20\"\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7835 0.4748 0.8349 1.0000\n Cs Cs2 1.0000 0.7165 0.9748 0.3349 1.0000\n Cs Cs3 1.0000 0.2165 0.5252 0.1651 1.0000\n Cs Cs4 1.0000 0.2835 0.0252 0.6651 1.0000\n Cr Cr1 1.0000 0.5000 0.4940 0.5674 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.2960 0.5482 0.7677 1.0000\n H H2 1.0000 0.2040 0.0482 0.2677 1.0000\n H H3 1.0000 0.7040 0.4518 0.2323 1.0000\n H H4 1.0000 0.7960 0.9518 0.7323 1.0000\n H H5 1.0000 0.5967 0.1654 0.0049 1.0000\n H H6 1.0000 0.9033 0.5380 0.4536 1.0000\n H H7 1.0000 0.4033 0.8346 0.9951 1.0000\n H H8 1.0000 0.0967 0.3346 0.4951 1.0000\n F F1 1.0000 0.2606 0.4243 0.4447 1.0000\n F F2 1.0000 0.2394 0.9243 0.9447 1.0000\n F F3 1.0000 0.7394 0.5757 0.5553 1.0000\n F F4 1.0000 0.7606 0.0757 0.0553 1.0000\n F F5 1.0000 0.5355 0.3026 0.5618 1.0000\n F F6 1.0000 0.9645 0.8026 0.0618 1.0000\n F F7 1.0000 0.4645 0.6974 0.4382 1.0000\n F F8 1.0000 0.0355 0.1974 0.9382 1.0000\n F F9 1.0000 0.4108 0.6290 0.6808 1.0000\n F F10 1.0000 0.0892 0.1290 0.1808 1.0000\n F F11 1.0000 0.5892 0.3710 0.3192 1.0000\n F F12 1.0000 0.9108 0.8710 0.8192 1.0000\n F F13 1.0000 0.2257 0.4835 0.8230 1.0000\n F F14 1.0000 0.2743 0.9835 0.3230 1.0000\n F F15 1.0000 0.7743 0.5165 0.1770 1.0000\n F F16 1.0000 0.7257 0.0165 0.6770 1.0000\n F F17 1.0000 0.5050 0.2344 0.9709 1.0000\n F F18 1.0000 0.9950 0.7344 0.4709 1.0000\n F F19 1.0000 0.4950 0.7656 0.0291 1.0000\n F F20 1.0000 0.0050 0.2656 0.5291 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d29f88ef-888f-4978-baf9-8d3ea0a2e74d", "mp_id": "mp-1204573", "action_prompt": "Rotate all surrounding atoms within 3.8058 angstrom of the center atom at index 58 by 56.0422 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu3P8(Se2I)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3P8(Se2I)3\n_chemical_formula_sum 'Cu12 P32 Se24 I12'\n_cell_volume 2206.3130\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.2960 0.9992 0.4981 1\n Cu Cu1 1 0.7960 0.5008 0.0019 1\n Cu Cu2 1 0.7040 0.0008 0.9981 1\n Cu Cu3 1 0.2040 0.4992 0.5019 1\n Cu Cu4 1 0.7040 0.0008 0.5019 1\n Cu Cu5 1 0.2040 0.4992 0.9981 1\n Cu Cu6 1 0.2960 0.9992 0.0019 1\n Cu Cu7 1 0.7960 0.5008 0.4981 1\n Cu Cu8 1 0.0654 0.8808 0.7500 1\n Cu Cu9 1 0.5654 0.6192 0.7500 1\n Cu Cu10 1 0.9346 0.1192 0.2500 1\n Cu Cu11 1 0.4346 0.3808 0.2500 1\n P P12 1 0.0218 0.9953 0.6806 1\n P P13 1 0.5218 0.5047 0.8194 1\n P P14 1 0.9782 0.0047 0.1806 1\n P P15 1 0.4782 0.4953 0.3194 1\n P P16 1 0.9782 0.0047 0.3194 1\n P P17 1 0.4782 0.4953 0.1806 1\n P P18 1 0.0218 0.9953 0.8194 1\n P P19 1 0.5218 0.5047 0.6806 1\n P P20 1 0.1403 0.0556 0.5643 1\n P P21 1 0.6403 0.4444 0.9357 1\n P P22 1 0.8597 0.9444 0.0643 1\n P P23 1 0.3597 0.5556 0.4357 1\n P P24 1 0.8597 0.9444 0.4357 1\n P P25 1 0.3597 0.5556 0.0643 1\n P P26 1 0.1403 0.0556 0.9357 1\n P P27 1 0.6403 0.4444 0.5643 1\n P P28 1 0.8595 0.0553 0.5682 1\n P P29 1 0.3595 0.4447 0.9318 1\n P P30 1 0.1405 0.9447 0.0682 1\n P P31 1 0.6405 0.5553 0.4318 1\n P P32 1 0.1405 0.9447 0.4318 1\n P P33 1 0.6405 0.5553 0.0682 1\n P P34 1 0.8595 0.0553 0.9318 1\n P P35 1 0.3595 0.4447 0.5682 1\n P P36 1 0.0045 0.2392 0.5924 1\n P P37 1 0.5045 0.2608 0.9076 1\n P P38 1 0.9955 0.7608 0.0924 1\n P P39 1 0.4955 0.7392 0.4076 1\n P P40 1 0.9955 0.7608 0.4076 1\n P P41 1 0.4955 0.7392 0.0924 1\n P P42 1 0.0045 0.2392 0.9076 1\n P P43 1 0.5045 0.2608 0.5924 1\n Se Se44 1 0.7927 0.9395 0.6356 1\n Se Se45 1 0.2927 0.5605 0.8644 1\n Se Se46 1 0.2073 0.0605 0.1356 1\n Se Se47 1 0.7073 0.4395 0.3644 1\n Se Se48 1 0.2073 0.0605 0.3644 1\n Se Se49 1 0.7073 0.4395 0.1356 1\n Se Se50 1 0.7927 0.9395 0.8644 1\n Se Se51 1 0.2927 0.5605 0.6356 1\n Se Se52 1 0.0169 0.2210 0.6744 1\n Se Se53 1 0.5169 0.2790 0.8256 1\n Se Se54 1 0.9831 0.7790 0.1744 1\n Se Se55 1 0.4831 0.7210 0.3256 1\n Se Se56 1 0.9831 0.7790 0.3256 1\n Se Se57 1 0.4831 0.7210 0.1744 1\n Se Se58 1 0.0169 0.2210 0.8256 1\n Se Se59 1 0.5169 0.2790 0.6744 1\n Se Se60 1 0.2344 0.9426 0.6293 1\n Se Se61 1 0.7344 0.5574 0.8707 1\n Se Se62 1 0.7656 0.0574 0.1293 1\n Se Se63 1 0.2656 0.4426 0.3707 1\n Se Se64 1 0.7656 0.0574 0.3707 1\n Se Se65 1 0.2656 0.4426 0.1293 1\n Se Se66 1 0.2344 0.9426 0.8707 1\n Se Se67 1 0.7344 0.5574 0.6293 1\n I I68 1 0.5009 0.1887 0.4692 1\n I I69 1 0.0009 0.3113 0.0308 1\n I I70 1 0.4991 0.8113 0.9692 1\n I I71 1 0.9991 0.6887 0.5308 1\n I I72 1 0.4991 0.8113 0.5308 1\n I I73 1 0.9991 0.6887 0.9692 1\n I I74 1 0.5009 0.1887 0.0308 1\n I I75 1 0.0009 0.3113 0.4692 1\n I I76 1 0.9072 0.6508 0.7500 1\n I I77 1 0.4072 0.8492 0.7500 1\n I I78 1 0.0928 0.3492 0.2500 1\n I I79 1 0.5928 0.1508 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Cu12P32Se24I12\n_chemical_formula_sum \"Cu12 P32 Se24 I12\"\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.2960 0.9992 0.4981 1.0000\n Cu Cu2 1.0000 0.7960 0.5008 0.0019 1.0000\n Cu Cu3 1.0000 0.7040 0.0008 0.9981 1.0000\n Cu Cu4 1.0000 0.2040 0.4992 0.5019 1.0000\n Cu Cu5 1.0000 0.7040 0.0008 0.5019 1.0000\n Cu Cu6 1.0000 0.2040 0.4992 0.9981 1.0000\n Cu Cu7 1.0000 0.2960 0.9992 0.0019 1.0000\n Cu Cu8 1.0000 0.7960 0.5008 0.4981 1.0000\n Cu Cu9 1.0000 0.0654 0.8808 0.7500 1.0000\n Cu Cu10 1.0000 0.5654 0.6192 0.7500 1.0000\n Cu Cu11 1.0000 0.9347 0.1192 0.2500 1.0000\n Cu Cu12 1.0000 0.4347 0.3808 0.2500 1.0000\n P P1 1.0000 0.0218 0.9953 0.6806 1.0000\n P P2 1.0000 0.5218 0.5047 0.8194 1.0000\n P P3 1.0000 0.9782 0.0047 0.1806 1.0000\n P P4 1.0000 0.4782 0.4953 0.3194 1.0000\n P P5 1.0000 0.9782 0.0047 0.3194 1.0000\n P P6 1.0000 0.4782 0.4953 0.1806 1.0000\n P P7 1.0000 0.8317 0.6503 0.8194 1.0000\n P P8 1.0000 0.5218 0.5047 0.6806 1.0000\n P P9 1.0000 0.1403 0.0556 0.5643 1.0000\n P P10 1.0000 0.6403 0.4444 0.9357 1.0000\n P P11 1.0000 0.8597 0.9444 0.0643 1.0000\n P P12 1.0000 0.3597 0.5556 0.4357 1.0000\n P P13 1.0000 0.8597 0.9444 0.4357 1.0000\n P P14 1.0000 0.3597 0.5556 0.0643 1.0000\n P P15 1.0000 0.9124 0.0477 0.9357 1.0000\n P P16 1.0000 0.6403 0.4444 0.5643 1.0000\n P P17 1.0000 0.8595 0.0553 0.5682 1.0000\n P P18 1.0000 0.3595 0.4447 0.9318 1.0000\n P P19 1.0000 0.1405 0.9447 0.0682 1.0000\n P P20 1.0000 0.6405 0.5553 0.4318 1.0000\n P P21 1.0000 0.1405 0.9447 0.4318 1.0000\n P P22 1.0000 0.6405 0.5553 0.0682 1.0000\n P P23 1.0000 0.3137 0.5758 0.9318 1.0000\n P P24 1.0000 0.3595 0.4447 0.5682 1.0000\n P P25 1.0000 0.0045 0.2392 0.5924 1.0000\n P P26 1.0000 0.5045 0.2608 0.9076 1.0000\n P P27 1.0000 0.9955 0.7608 0.0924 1.0000\n P P28 1.0000 0.4955 0.7392 0.4076 1.0000\n P P29 1.0000 0.9955 0.7608 0.4076 1.0000\n P P30 1.0000 0.4955 0.7392 0.0924 1.0000\n P P31 1.0000 0.0291 0.2393 0.9076 1.0000\n P P32 1.0000 0.5045 0.2608 0.5924 1.0000\n Se Se1 1.0000 0.7927 0.9395 0.6356 1.0000\n Se Se2 1.0000 0.2927 0.5605 0.8644 1.0000\n Se Se3 1.0000 0.2073 0.0605 0.1356 1.0000\n Se Se4 1.0000 0.7073 0.4395 0.3644 1.0000\n Se Se5 1.0000 0.2073 0.0605 0.3644 1.0000\n Se Se6 1.0000 0.7073 0.4395 0.1356 1.0000\n Se Se7 1.0000 0.2038 0.1135 0.8644 1.0000\n Se Se8 1.0000 0.2927 0.5605 0.6356 1.0000\n Se Se9 1.0000 0.0169 0.2210 0.6744 1.0000\n Se Se10 1.0000 0.5169 0.2790 0.8256 1.0000\n Se Se11 1.0000 0.9831 0.7790 0.1744 1.0000\n Se Se12 1.0000 0.4831 0.7210 0.3256 1.0000\n Se Se13 1.0000 0.9831 0.7790 0.3256 1.0000\n Se Se14 1.0000 0.4831 0.7210 0.1744 1.0000\n Se Se15 1.0000 0.0169 0.2210 0.8256 1.0000\n Se Se16 1.0000 0.5169 0.2790 0.6744 1.0000\n Se Se17 1.0000 0.2344 0.9426 0.6293 1.0000\n Se Se18 1.0000 0.7344 0.5574 0.8707 1.0000\n Se Se19 1.0000 0.7656 0.0574 0.1293 1.0000\n Se Se20 1.0000 0.2656 0.4426 0.3707 1.0000\n Se Se21 1.0000 0.7656 0.0574 0.3707 1.0000\n Se Se22 1.0000 0.2656 0.4426 0.1293 1.0000\n Se Se23 1.0000 0.8952 0.4814 0.8707 1.0000\n Se Se24 1.0000 0.7344 0.5574 0.6293 1.0000\n I I1 1.0000 0.5009 0.1887 0.4692 1.0000\n I I2 1.0000 0.0009 0.3113 0.0308 1.0000\n I I3 1.0000 0.4991 0.8113 0.9692 1.0000\n I I4 1.0000 0.9991 0.6887 0.5308 1.0000\n I I5 1.0000 0.4991 0.8113 0.5308 1.0000\n I I6 1.0000 0.9991 0.6887 0.9692 1.0000\n I I7 1.0000 0.5009 0.1887 0.0308 1.0000\n I I8 1.0000 0.0009 0.3113 0.4692 1.0000\n I I9 1.0000 0.9072 0.6508 0.7500 1.0000\n I I10 1.0000 0.4072 0.8492 0.7500 1.0000\n I I11 1.0000 0.0928 0.3492 0.2500 1.0000\n I I12 1.0000 0.5928 0.1508 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "da9607d3-8a61-48d5-afdb-1b009cfe758c", "mp_id": "mp-1204620", "action_prompt": "Rotate all surrounding atoms within 3.6670 angstrom of the center atom at index 34 by 61.0769 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZnH9C4(NO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnH9C4(NO2)3\n_chemical_formula_sum 'Zn4 H36 C16 N12 O24'\n_cell_volume 853.5459\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2340 0.2500 0.2500 1\n Zn Zn1 1 0.2660 0.7500 0.2500 1\n Zn Zn2 1 0.7660 0.7500 0.7500 1\n Zn Zn3 1 0.7340 0.2500 0.7500 1\n H H4 1 0.2500 0.0000 0.3174 1\n H H5 1 0.2500 0.5000 0.1826 1\n H H6 1 0.7500 0.0000 0.6826 1\n H H7 1 0.7500 0.5000 0.8174 1\n H H8 1 0.1112 0.7829 0.9267 1\n H H9 1 0.1112 0.7171 0.5733 1\n H H10 1 0.3888 0.2829 0.5733 1\n H H11 1 0.3888 0.2171 0.9267 1\n H H12 1 0.8888 0.2171 0.0733 1\n H H13 1 0.8888 0.2829 0.4267 1\n H H14 1 0.6112 0.7171 0.4267 1\n H H15 1 0.6112 0.7829 0.0733 1\n H H16 1 0.8324 0.9190 0.0731 1\n H H17 1 0.8324 0.5810 0.4269 1\n H H18 1 0.6676 0.4190 0.4269 1\n H H19 1 0.6676 0.0810 0.0731 1\n H H20 1 0.1676 0.0810 0.9269 1\n H H21 1 0.1676 0.4190 0.5731 1\n H H22 1 0.3324 0.5810 0.5731 1\n H H23 1 0.3324 0.9190 0.9269 1\n H H24 1 0.9261 0.8780 0.2446 1\n H H25 1 0.9261 0.6220 0.2554 1\n H H26 1 0.5739 0.3780 0.2554 1\n H H27 1 0.5739 0.1220 0.2446 1\n H H28 1 0.0739 0.1220 0.7554 1\n H H29 1 0.0739 0.3780 0.7446 1\n H H30 1 0.4261 0.6220 0.7446 1\n H H31 1 0.4261 0.8780 0.7554 1\n H H32 1 0.8145 0.9392 0.4661 1\n H H33 1 0.8145 0.5608 0.0339 1\n H H34 1 0.6855 0.4392 0.0339 1\n H H35 1 0.6855 0.0608 0.4661 1\n H H36 1 0.1855 0.0608 0.5339 1\n H H37 1 0.1855 0.4392 0.9661 1\n H H38 1 0.3145 0.5608 0.9661 1\n H H39 1 0.3145 0.9392 0.5339 1\n C C40 1 0.2500 0.0000 0.1952 1\n C C41 1 0.2500 0.5000 0.3048 1\n C C42 1 0.7500 0.0000 0.8048 1\n C C43 1 0.7500 0.5000 0.6952 1\n C C44 1 0.0345 0.7185 0.9836 1\n C C45 1 0.0345 0.7815 0.5164 1\n C C46 1 0.4655 0.2185 0.5164 1\n C C47 1 0.4655 0.2815 0.9836 1\n C C48 1 0.9655 0.2815 0.0164 1\n C C49 1 0.9655 0.2185 0.4836 1\n C C50 1 0.5345 0.7815 0.4836 1\n C C51 1 0.5345 0.7185 0.0164 1\n C C52 1 0.2500 0.0000 0.7398 1\n C C53 1 0.2500 0.5000 0.7602 1\n C C54 1 0.7500 0.0000 0.2602 1\n C C55 1 0.7500 0.5000 0.2398 1\n N N56 1 0.8452 0.9267 0.1859 1\n N N57 1 0.8452 0.5733 0.3141 1\n N N58 1 0.6548 0.4267 0.3141 1\n N N59 1 0.6548 0.0733 0.1859 1\n N N60 1 0.1548 0.0733 0.8141 1\n N N61 1 0.1548 0.4267 0.6859 1\n N N62 1 0.3452 0.5733 0.6859 1\n N N63 1 0.3452 0.9267 0.8141 1\n N N64 1 0.2500 0.0000 0.5911 1\n N N65 1 0.2500 0.5000 0.9089 1\n N N66 1 0.7500 0.0000 0.4089 1\n N N67 1 0.7500 0.5000 0.0911 1\n O O68 1 0.7661 0.9044 0.8712 1\n O O69 1 0.7661 0.5956 0.6288 1\n O O70 1 0.7339 0.4044 0.6288 1\n O O71 1 0.7339 0.0956 0.8712 1\n O O72 1 0.2339 0.0956 0.1288 1\n O O73 1 0.2339 0.4044 0.3712 1\n O O74 1 0.2661 0.5956 0.3712 1\n O O75 1 0.2661 0.9044 0.1288 1\n O O76 1 0.9146 0.6772 0.9134 1\n O O77 1 0.9146 0.8228 0.5866 1\n O O78 1 0.5854 0.1772 0.5866 1\n O O79 1 0.5854 0.3228 0.9134 1\n O O80 1 0.0854 0.3228 0.0866 1\n O O81 1 0.0854 0.1772 0.4134 1\n O O82 1 0.4146 0.8228 0.4134 1\n O O83 1 0.4146 0.6772 0.0866 1\n O O84 1 0.0706 0.6900 0.1157 1\n O O85 1 0.0706 0.8100 0.3843 1\n O O86 1 0.4294 0.1900 0.3843 1\n O O87 1 0.4294 0.3100 0.1157 1\n O O88 1 0.9294 0.3100 0.8843 1\n O O89 1 0.9294 0.1900 0.6157 1\n O O90 1 0.5706 0.8100 0.6157 1\n O O91 1 0.5706 0.6900 0.8843 1\n", "output": "data_image0\n_chemical_formula_structural Zn4H36C16N12O24\n_chemical_formula_sum \"Zn4 H36 C16 N12 O24\"\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2340 0.2500 0.2500 1.0000\n Zn Zn2 1.0000 0.2660 0.7500 0.2500 1.0000\n Zn Zn3 1.0000 0.7660 0.7500 0.7500 1.0000\n Zn Zn4 1.0000 0.3891 0.2500 0.3411 1.0000\n H H1 1.0000 0.2500 0.0000 0.3174 1.0000\n H H2 1.0000 0.2500 0.5000 0.1826 1.0000\n H H3 1.0000 0.7500 0.0000 0.6826 1.0000\n H H4 1.0000 0.4608 0.5000 0.3608 1.0000\n H H5 1.0000 0.1112 0.7829 0.9267 1.0000\n H H6 1.0000 0.1112 0.7171 0.5733 1.0000\n H H7 1.0000 0.3888 0.2829 0.5733 1.0000\n H H8 1.0000 0.3888 0.2171 0.9267 1.0000\n H H9 1.0000 0.8212 0.2171 0.8890 1.0000\n H H10 1.0000 0.8888 0.2829 0.4267 1.0000\n H H11 1.0000 0.6112 0.7171 0.4267 1.0000\n H H12 1.0000 0.6112 0.7829 0.0733 1.0000\n H H13 1.0000 0.8324 0.9190 0.0731 1.0000\n H H14 1.0000 0.8324 0.5810 0.4269 1.0000\n H H15 1.0000 0.0501 0.4190 0.2385 1.0000\n H H16 1.0000 0.6676 0.0810 0.0731 1.0000\n H H17 1.0000 0.1676 0.0810 0.9269 1.0000\n H H18 1.0000 0.1676 0.4190 0.5731 1.0000\n H H19 1.0000 0.3324 0.5810 0.5731 1.0000\n H H20 1.0000 0.3324 0.9190 0.9269 1.0000\n H H21 1.0000 0.9261 0.8780 0.2446 1.0000\n H H22 1.0000 0.0122 0.6220 0.9470 1.0000\n H H23 1.0000 0.8419 0.3780 0.2310 1.0000\n H H24 1.0000 0.5739 0.1220 0.2446 1.0000\n H H25 1.0000 0.0739 0.1220 0.7554 1.0000\n H H26 1.0000 0.0739 0.3780 0.7446 1.0000\n H H27 1.0000 0.4261 0.6220 0.7446 1.0000\n H H28 1.0000 0.4261 0.8780 0.7554 1.0000\n H H29 1.0000 0.8145 0.9392 0.4661 1.0000\n H H30 1.0000 0.7479 0.5608 0.9299 1.0000\n H H31 1.0000 0.6855 0.4392 0.0339 1.0000\n H H32 1.0000 0.6855 0.0608 0.4661 1.0000\n H H33 1.0000 0.1855 0.0608 0.5339 1.0000\n H H34 1.0000 0.1855 0.4392 0.9661 1.0000\n H H35 1.0000 0.3914 0.5608 0.7840 1.0000\n H H36 1.0000 0.3145 0.9392 0.5339 1.0000\n C C1 1.0000 0.2500 0.0000 0.1952 1.0000\n C C2 1.0000 0.2500 0.5000 0.3048 1.0000\n C C3 1.0000 0.7500 0.0000 0.8048 1.0000\n C C4 1.0000 0.3447 0.5000 0.3017 1.0000\n C C5 1.0000 0.0345 0.7185 0.9836 1.0000\n C C6 1.0000 0.0345 0.7815 0.5164 1.0000\n C C7 1.0000 0.4655 0.2185 0.5164 1.0000\n C C8 1.0000 0.4811 0.2815 0.6707 1.0000\n C C9 1.0000 0.8043 0.2815 0.7996 1.0000\n C C10 1.0000 0.9655 0.2185 0.4836 1.0000\n C C11 1.0000 0.5345 0.7815 0.4836 1.0000\n C C12 1.0000 0.5958 0.7185 0.1472 1.0000\n C C13 1.0000 0.2500 0.0000 0.7398 1.0000\n C C14 1.0000 0.2500 0.5000 0.7602 1.0000\n C C15 1.0000 0.7500 0.0000 0.2602 1.0000\n C C16 1.0000 0.9122 0.5000 0.0815 1.0000\n N N1 1.0000 0.8452 0.9267 0.1859 1.0000\n N N2 1.0000 0.0288 0.5733 0.0406 1.0000\n N N3 1.0000 0.9367 0.4267 0.1942 1.0000\n N N4 1.0000 0.6548 0.0733 0.1859 1.0000\n N N5 1.0000 0.1548 0.0733 0.8141 1.0000\n N N6 1.0000 0.1548 0.4267 0.6859 1.0000\n N N7 1.0000 0.3452 0.5733 0.6859 1.0000\n N N8 1.0000 0.3452 0.9267 0.8141 1.0000\n N N9 1.0000 0.2500 0.0000 0.5911 1.0000\n N N10 1.0000 0.2500 0.5000 0.9089 1.0000\n N N11 1.0000 0.7500 0.0000 0.4089 1.0000\n N N12 1.0000 0.7710 0.5000 0.0096 1.0000\n O O1 1.0000 0.7661 0.9044 0.8712 1.0000\n O O2 1.0000 0.7661 0.5956 0.6288 1.0000\n O O3 1.0000 0.2740 0.4044 0.2826 1.0000\n O O4 1.0000 0.7339 0.0956 0.8712 1.0000\n O O5 1.0000 0.2339 0.0956 0.1288 1.0000\n O O6 1.0000 0.2339 0.4044 0.3712 1.0000\n O O7 1.0000 0.2661 0.5956 0.3712 1.0000\n O O8 1.0000 0.2661 0.9044 0.1288 1.0000\n O O9 1.0000 0.6317 0.6772 0.2745 1.0000\n O O10 1.0000 0.9146 0.8228 0.5866 1.0000\n O O11 1.0000 0.5854 0.1772 0.5866 1.0000\n O O12 1.0000 0.4724 0.3228 0.5400 1.0000\n O O13 1.0000 0.4453 0.3228 0.5434 1.0000\n O O14 1.0000 0.0854 0.1772 0.4134 1.0000\n O O15 1.0000 0.4146 0.8228 0.4134 1.0000\n O O16 1.0000 0.6045 0.6772 0.2779 1.0000\n O O17 1.0000 0.0706 0.6900 0.1157 1.0000\n O O18 1.0000 0.0706 0.8100 0.3843 1.0000\n O O19 1.0000 0.4294 0.1900 0.3843 1.0000\n O O20 1.0000 0.6393 0.3100 0.2800 1.0000\n O O21 1.0000 0.6112 0.3100 0.2484 1.0000\n O O22 1.0000 0.9294 0.1900 0.6157 1.0000\n O O23 1.0000 0.5706 0.8100 0.6157 1.0000\n O O24 1.0000 0.4376 0.6900 0.5379 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fd23e752-2f0e-430c-8685-af7a3666469a", "mp_id": "mp-1204800", "action_prompt": "Rotate all surrounding atoms within 3.3245 angstrom of the center atom at index 8 by 45.8778 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy3Ge13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ge13Os4\n_chemical_formula_sum 'Dy6 Ge26 Os8'\n_cell_volume 733.1993\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.5000 0.7500 1\n Dy Dy1 1 0.5000 0.2500 0.0000 1\n Dy Dy2 1 0.7500 -0.0000 0.5000 1\n Dy Dy3 1 0.0000 0.5000 0.2500 1\n Dy Dy4 1 0.5000 0.7500 0.0000 1\n Dy Dy5 1 0.2500 -0.0000 0.5000 1\n Ge Ge6 1 0.5000 0.5000 0.5000 1\n Ge Ge7 1 0.0000 -0.0000 0.0000 1\n Ge Ge8 1 0.7950 0.3563 0.5000 1\n Ge Ge9 1 0.6437 0.5000 0.7950 1\n Ge Ge10 1 0.5000 0.2050 0.6437 1\n Ge Ge11 1 0.2050 0.6437 0.5000 1\n Ge Ge12 1 0.3563 0.5000 0.2050 1\n Ge Ge13 1 0.5000 0.7950 0.3563 1\n Ge Ge14 1 0.7950 0.6437 0.5000 1\n Ge Ge15 1 0.6437 0.5000 0.2050 1\n Ge Ge16 1 0.2050 0.3563 0.5000 1\n Ge Ge17 1 0.3563 0.5000 0.7950 1\n Ge Ge18 1 0.5000 0.7950 0.6437 1\n Ge Ge19 1 0.5000 0.2050 0.3563 1\n Ge Ge20 1 0.2950 -0.0000 0.8563 1\n Ge Ge21 1 0.1437 0.2950 0.0000 1\n Ge Ge22 1 0.0000 0.1437 0.7050 1\n Ge Ge23 1 0.7050 -0.0000 0.1437 1\n Ge Ge24 1 0.8563 0.7050 0.0000 1\n Ge Ge25 1 0.0000 0.8563 0.2950 1\n Ge Ge26 1 0.2950 -0.0000 0.1437 1\n Ge Ge27 1 0.1437 0.7050 0.0000 1\n Ge Ge28 1 0.7050 -0.0000 0.8563 1\n Ge Ge29 1 0.8563 0.2950 0.0000 1\n Ge Ge30 1 0.0000 0.1437 0.2950 1\n Ge Ge31 1 0.0000 0.8563 0.7050 1\n Os Os32 1 0.7500 0.2500 0.7500 1\n Os Os33 1 0.2500 0.7500 0.2500 1\n Os Os34 1 0.7500 0.7500 0.2500 1\n Os Os35 1 0.2500 0.2500 0.7500 1\n Os Os36 1 0.2500 0.7500 0.7500 1\n Os Os37 1 0.7500 0.2500 0.2500 1\n Os Os38 1 0.2500 0.2500 0.2500 1\n Os Os39 1 0.7500 0.7500 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Dy6Ge26Os8\n_chemical_formula_sum \"Dy6 Ge26 Os8\"\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.6358 0.5709 1.0000\n Dy Dy2 1.0000 0.5000 0.2500 0.0000 1.0000\n Dy Dy3 1.0000 0.7500 0.1083 0.7558 1.0000\n Dy Dy4 1.0000 0.0000 0.2769 0.2228 1.0000\n Dy Dy5 1.0000 0.5000 0.7500 0.0000 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.5000 1.0000\n Ge Ge1 1.0000 0.5000 0.4563 0.3969 1.0000\n Ge Ge2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge3 1.0000 0.7950 0.3563 0.5000 1.0000\n Ge Ge4 1.0000 0.6437 0.6682 0.6023 1.0000\n Ge Ge5 1.0000 0.5000 0.3541 0.7087 1.0000\n Ge Ge6 1.0000 0.2050 0.6437 0.5000 1.0000\n Ge Ge7 1.0000 0.3563 0.5000 0.2050 1.0000\n Ge Ge8 1.0000 0.5000 0.7950 0.3563 1.0000\n Ge Ge9 1.0000 0.7950 0.5564 0.2937 1.0000\n Ge Ge10 1.0000 0.6437 0.2445 0.1915 1.0000\n Ge Ge11 1.0000 0.2050 0.3563 0.5000 1.0000\n Ge Ge12 1.0000 0.3563 0.5000 0.7950 1.0000\n Ge Ge13 1.0000 0.5000 0.7950 0.6437 1.0000\n Ge Ge14 1.0000 0.5000 0.1478 0.5086 1.0000\n Ge Ge15 1.0000 0.2950 0.0000 0.8563 1.0000\n Ge Ge16 1.0000 0.1437 0.2950 0.0000 1.0000\n Ge Ge17 1.0000 0.0000 0.3554 0.7953 1.0000\n Ge Ge18 1.0000 0.7050 0.0000 0.1437 1.0000\n Ge Ge19 1.0000 0.8563 0.7050 0.0000 1.0000\n Ge Ge20 1.0000 0.0000 0.8563 0.2950 1.0000\n Ge Ge21 1.0000 0.2950 0.0000 0.1437 1.0000\n Ge Ge22 1.0000 0.1437 0.7050 0.0000 1.0000\n Ge Ge23 1.0000 0.7050 0.0000 0.8563 1.0000\n Ge Ge24 1.0000 0.8563 0.2950 0.0000 1.0000\n Ge Ge25 1.0000 0.0000 0.0612 0.5100 1.0000\n Ge Ge26 1.0000 0.0000 0.8563 0.7050 1.0000\n Os Os1 1.0000 0.7500 0.4618 0.7504 1.0000\n Os Os2 1.0000 0.2500 0.7500 0.2500 1.0000\n Os Os3 1.0000 0.7500 0.7500 0.2500 1.0000\n Os Os4 1.0000 0.2500 0.2500 0.7500 1.0000\n Os Os5 1.0000 0.2500 0.7500 0.7500 1.0000\n Os Os6 1.0000 0.7500 0.1028 0.4023 1.0000\n Os Os7 1.0000 0.2500 0.2500 0.2500 1.0000\n Os Os8 1.0000 0.7500 0.7500 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "92b5d36c-a875-4d59-bfba-4e74967554ea", "mp_id": "mp-1205388", "action_prompt": "Rotate all surrounding atoms within 3.7113 angstrom of the center atom at index 14 by 295.1555 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2Pd3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pd3S4\n_chemical_formula_sum 'Rb4 Pd6 S8'\n_cell_volume 448.7178\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5460 0.2500 0.9080 1\n Rb Rb1 1 0.7040 0.2500 0.5920 1\n Rb Rb2 1 0.4540 0.7500 0.0920 1\n Rb Rb3 1 0.2960 0.7500 0.4080 1\n Pd Pd4 1 0.1250 0.2500 0.7500 1\n Pd Pd5 1 0.8750 0.7500 0.2500 1\n Pd Pd6 1 0.8754 0.2500 0.2491 1\n Pd Pd7 1 0.3746 0.2500 0.2509 1\n Pd Pd8 1 0.1246 0.7500 0.7509 1\n Pd Pd9 1 0.6254 0.7500 0.7491 1\n S S10 1 0.3444 0.9183 0.6360 1\n S S11 1 0.2373 0.9183 0.8640 1\n S S12 1 0.0195 0.5817 0.6360 1\n S S13 1 0.8987 0.5817 0.8640 1\n S S14 1 0.6556 0.0817 0.3640 1\n S S15 1 0.7627 0.0817 0.1360 1\n S S16 1 0.9805 0.4183 0.3640 1\n S S17 1 0.1013 0.4183 0.1360 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Pd6S8\n_chemical_formula_sum \"Rb4 Pd6 S8\"\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5460 0.2500 0.9080 1.0000\n Rb Rb2 1.0000 0.8714 0.8990 0.5920 1.0000\n Rb Rb3 1.0000 0.4540 0.7500 0.0920 1.0000\n Rb Rb4 1.0000 0.0192 0.3693 0.4080 1.0000\n Pd Pd1 1.0000 0.1250 0.2500 0.7500 1.0000\n Pd Pd2 1.0000 0.5685 0.8537 0.2500 1.0000\n Pd Pd3 1.0000 0.0429 0.8990 0.2491 1.0000\n Pd Pd4 1.0000 0.5716 0.4146 0.2509 1.0000\n Pd Pd5 1.0000 0.1246 0.7500 0.7509 1.0000\n Pd Pd6 1.0000 0.6254 0.7500 0.7491 1.0000\n S S1 1.0000 0.3444 0.9183 0.6360 1.0000\n S S2 1.0000 0.2373 0.9183 0.8640 1.0000\n S S3 1.0000 0.0195 0.5817 0.6360 1.0000\n S S4 1.0000 0.8987 0.5817 0.8640 1.0000\n S S5 1.0000 0.6556 0.0817 0.3640 1.0000\n S S6 1.0000 0.7631 0.0888 0.1360 1.0000\n S S7 1.0000 0.3153 0.7162 0.3640 1.0000\n S S8 1.0000 0.1013 0.4183 0.1360 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0fb29eaa-5c04-453e-bdb6-901cd48926b7", "mp_id": "mp-1205391", "action_prompt": "Rotate all surrounding atoms within 2.3300 angstrom of the center atom at index 17 by 127.4484 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TaSbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbO4\n_chemical_formula_sum 'Ta4 Sb4 O16'\n_cell_volume 327.5046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.6232 0.2500 1\n Ta Ta1 1 0.2500 0.8768 0.7500 1\n Ta Ta2 1 0.7500 0.3768 0.7500 1\n Ta Ta3 1 0.7500 0.1232 0.2500 1\n Sb Sb4 1 0.1974 0.2500 -0.0000 1\n Sb Sb5 1 0.3026 0.2500 0.5000 1\n Sb Sb6 1 0.6974 0.7500 0.5000 1\n Sb Sb7 1 0.8026 0.7500 -0.0000 1\n O O8 1 0.0822 0.5793 0.0948 1\n O O9 1 0.4178 0.9207 0.5948 1\n O O10 1 0.5822 0.4207 0.5948 1\n O O11 1 0.9178 0.0793 0.0948 1\n O O12 1 0.4923 0.3494 0.1982 1\n O O13 1 0.0077 0.1506 0.6982 1\n O O14 1 0.9923 0.6506 0.6982 1\n O O15 1 0.5077 0.8494 0.1982 1\n O O16 1 0.0077 0.3494 0.3018 1\n O O17 1 0.4923 0.1506 0.8018 1\n O O18 1 0.5077 0.6506 0.8018 1\n O O19 1 0.9923 0.8494 0.3018 1\n O O20 1 0.4178 0.5793 0.4052 1\n O O21 1 0.0822 0.9207 0.9052 1\n O O22 1 0.9178 0.4207 0.9052 1\n O O23 1 0.5822 0.0793 0.4052 1\n", "output": "data_image0\n_chemical_formula_structural Ta4Sb4O16\n_chemical_formula_sum \"Ta4 Sb4 O16\"\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.6232 0.2500 1.0000\n Ta Ta2 1.0000 0.9955 0.5370 0.7500 1.0000\n Ta Ta3 1.0000 0.1350 0.1963 0.7500 1.0000\n Ta Ta4 1.0000 0.7500 0.1232 0.2500 1.0000\n Sb Sb1 1.0000 0.1974 0.2500 0.0000 1.0000\n Sb Sb2 1.0000 0.3026 0.2500 0.5000 1.0000\n Sb Sb3 1.0000 0.6974 0.7500 0.5000 1.0000\n Sb Sb4 1.0000 0.8026 0.7500 0.0000 1.0000\n O O1 1.0000 0.0822 0.5793 0.0948 1.0000\n O O2 1.0000 0.4178 0.9207 0.5948 1.0000\n O O3 1.0000 0.5822 0.4207 0.5948 1.0000\n O O4 1.0000 0.9178 0.0793 0.0948 1.0000\n O O5 1.0000 0.4923 0.3494 0.1982 1.0000\n O O6 1.0000 0.0077 0.1506 0.6982 1.0000\n O O7 1.0000 0.9923 0.6506 0.6982 1.0000\n O O8 1.0000 0.5077 0.8494 0.1982 1.0000\n O O9 1.0000 0.0077 0.3494 0.3018 1.0000\n O O10 1.0000 0.4923 0.1506 0.8018 1.0000\n O O11 1.0000 0.5077 0.6506 0.8018 1.0000\n O O12 1.0000 0.9923 0.8494 0.3018 1.0000\n O O13 1.0000 0.4178 0.5793 0.4052 1.0000\n O O14 1.0000 0.0822 0.9207 0.9052 1.0000\n O O15 1.0000 0.9178 0.4207 0.9052 1.0000\n O O16 1.0000 0.5822 0.0793 0.4052 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f2365cb3-bcef-43ed-b2b1-1d4c27811451", "mp_id": "mp-1205393", "action_prompt": "Rotate all surrounding atoms within 1.9222 angstrom of the center atom at index 4 by 173.4464 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlO3\n_chemical_formula_sum 'Al4 O12'\n_cell_volume 224.1421\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6672 0.6682 0.4999 1\n Al Al1 1 0.6682 0.6672 0.9999 1\n Al Al2 1 0.3328 0.3318 0.5001 1\n Al Al3 1 0.3318 0.3328 0.0001 1\n O O4 1 0.9876 0.3823 0.5990 1\n O O5 1 0.3823 0.9876 0.0990 1\n O O6 1 0.0124 0.6177 0.4010 1\n O O7 1 0.6177 0.0124 0.9010 1\n O O8 1 0.3795 0.5998 0.5983 1\n O O9 1 0.5998 0.3795 0.0983 1\n O O10 1 0.6205 0.4002 0.4017 1\n O O11 1 0.4002 0.6205 0.9017 1\n O O12 1 0.5993 0.9912 0.5985 1\n O O13 1 0.9912 0.5993 0.0985 1\n O O14 1 0.4007 0.0088 0.4015 1\n O O15 1 0.0088 0.4007 0.9015 1\n", "output": "data_image0\n_chemical_formula_structural Al4O12\n_chemical_formula_sum \"Al4 O12\"\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3419 0.1452 0.4999 1.0000\n Al Al2 1.0000 0.6682 0.6672 0.9999 1.0000\n Al Al3 1.0000 0.6082 0.5450 0.5001 1.0000\n Al Al4 1.0000 0.3318 0.3328 0.0001 1.0000\n O O1 1.0000 0.9876 0.3823 0.5990 1.0000\n O O2 1.0000 0.3823 0.9876 0.0990 1.0000\n O O3 1.0000 0.0124 0.6177 0.4010 1.0000\n O O4 1.0000 0.6177 0.0124 0.9010 1.0000\n O O5 1.0000 0.3795 0.5998 0.5983 1.0000\n O O6 1.0000 0.5998 0.3795 0.0983 1.0000\n O O7 1.0000 0.6205 0.4002 0.4017 1.0000\n O O8 1.0000 0.4002 0.6205 0.9017 1.0000\n O O9 1.0000 0.5993 0.9912 0.5985 1.0000\n O O10 1.0000 0.9912 0.5993 0.0985 1.0000\n O O11 1.0000 0.4007 0.0088 0.4015 1.0000\n O O12 1.0000 0.0088 0.4007 0.9015 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0d005d4f-8cd6-4683-9dbe-d9ff6a0ffe2f", "mp_id": "mp-1205503", "action_prompt": "Rotate all surrounding atoms within 3.9410 angstrom of the center atom at index 4 by 200.6621 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ta(SnS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta(SnS)2\n_chemical_formula_sum 'Ta2 Sn4 S4'\n_cell_volume 229.7841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.7500 1\n Ta Ta1 1 0.3333 0.6667 0.2500 1\n Sn Sn2 1 0.6667 0.3333 0.9397 1\n Sn Sn3 1 0.3333 0.6667 0.0603 1\n Sn Sn4 1 0.3333 0.6667 0.4397 1\n Sn Sn5 1 0.6667 0.3333 0.5603 1\n S S6 1 0.6667 0.3333 0.3149 1\n S S7 1 0.3333 0.6667 0.6851 1\n S S8 1 0.3333 0.6667 0.8149 1\n S S9 1 0.6667 0.3333 0.1851 1\n", "output": "data_image0\n_chemical_formula_structural Ta2Sn4S4\n_chemical_formula_sum \"Ta2 Sn4 S4\"\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.7500 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.2500 1.0000\n Sn Sn1 1.0000 0.6667 0.3333 0.9397 1.0000\n Sn Sn2 1.0000 0.3333 0.6667 0.0603 1.0000\n Sn Sn3 1.0000 0.3333 0.6667 0.4397 1.0000\n Sn Sn4 1.0000 0.8177 0.7748 0.5603 1.0000\n S S1 1.0000 0.8177 0.7748 0.3149 1.0000\n S S2 1.0000 0.3333 0.6667 0.6851 1.0000\n S S3 1.0000 0.3333 0.6667 0.8149 1.0000\n S S4 1.0000 0.6667 0.3333 0.1851 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d926fc93-a219-4be5-b4a3-855aad63391d", "mp_id": "mp-1205523", "action_prompt": "Rotate all surrounding atoms within 3.9244 angstrom of the center atom at index 4 by 304.0055 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sc2CoGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2CoGe2\n_chemical_formula_sum 'Sc4 Co2 Ge4'\n_cell_volume 169.1088\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.9945 0.9945 0.3329 1\n Sc Sc1 1 0.0055 0.0055 0.6671 1\n Sc Sc2 1 0.8195 0.8195 0.1065 1\n Sc Sc3 1 0.1805 0.1805 0.8935 1\n Co Co4 1 0.7217 0.7217 0.6290 1\n Co Co5 1 0.2783 0.2783 0.3710 1\n Ge Ge6 1 0.6482 0.6482 0.4255 1\n Ge Ge7 1 0.3518 0.3518 0.5745 1\n Ge Ge8 1 0.5201 0.5201 0.1261 1\n Ge Ge9 1 0.4799 0.4799 0.8739 1\n", "output": "data_image0\n_chemical_formula_structural Sc4Co2Ge4\n_chemical_formula_sum \"Sc4 Co2 Ge4\"\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.2190 0.6487 0.3329 1.0000\n Sc Sc2 1.0000 0.8646 0.7624 0.6671 1.0000\n Sc Sc3 1.0000 0.8195 0.8195 0.1065 1.0000\n Sc Sc4 1.0000 0.4942 0.2374 0.8935 1.0000\n Co Co1 1.0000 0.7217 0.7217 0.6290 1.0000\n Co Co2 1.0000 0.3619 0.6894 0.3710 1.0000\n Ge Ge1 1.0000 0.3765 0.0667 0.4255 1.0000\n Ge Ge2 1.0000 0.7071 0.3445 0.5745 1.0000\n Ge Ge3 1.0000 0.5201 0.5201 0.1261 1.0000\n Ge Ge4 1.0000 0.2678 0.8066 0.8739 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "659ad72f-5951-4a98-ab80-d03debf0eb1c", "mp_id": "mp-1205660", "action_prompt": "Rotate all surrounding atoms within 3.2211 angstrom of the center atom at index 3 by 115.2221 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaIn(NF3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIn(NF3)2\n_chemical_formula_sum 'Na1 In1 N2 F6'\n_cell_volume 163.9280\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n In In1 1 0.0000 0.0000 0.0000 1\n N N2 1 0.2500 0.2500 0.2500 1\n N N3 1 0.7500 0.7500 0.7500 1\n F F4 1 0.7587 0.2413 0.2413 1\n F F5 1 0.2413 0.7587 0.7587 1\n F F6 1 0.2413 0.7587 0.2413 1\n F F7 1 0.7587 0.2413 0.7587 1\n F F8 1 0.2413 0.2413 0.7587 1\n F F9 1 0.7587 0.7587 0.2413 1\n", "output": "data_image0\n_chemical_formula_structural NaInN2F6\n_chemical_formula_sum \"Na1 In1 N2 F6\"\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2500 0.2500 0.2500 1.0000\n N N2 1.0000 0.7500 0.7500 0.7500 1.0000\n F F1 1.0000 0.1956 0.7309 0.2413 1.0000\n F F2 1.0000 0.7106 0.2645 0.7587 1.0000\n F F3 1.0000 0.6863 0.7806 0.2413 1.0000\n F F4 1.0000 0.2199 0.2147 0.7587 1.0000\n F F5 1.0000 0.1701 0.7552 0.7587 1.0000\n F F6 1.0000 0.7360 0.2402 0.2413 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "46ad69aa-8a1f-4c5b-93d0-5ff4d8c09e73", "mp_id": "mp-1205745", "action_prompt": "Rotate all surrounding atoms within 3.3348 angstrom of the center atom at index 4 by 234.3156 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Er2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgCu2\n_chemical_formula_sum 'Er4 Mg2 Cu4'\n_cell_volume 206.2930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5000 0.1702 0.6702 1\n Er Er1 1 0.5000 0.8298 0.3298 1\n Er Er2 1 0.5000 0.3298 0.1702 1\n Er Er3 1 0.5000 0.6702 0.8298 1\n Mg Mg4 1 -0.0000 0.0000 0.0000 1\n Mg Mg5 1 -0.0000 0.5000 0.5000 1\n Cu Cu6 1 -0.0000 0.6223 0.1223 1\n Cu Cu7 1 0.0000 0.3777 0.8777 1\n Cu Cu8 1 0.0000 0.8777 0.6223 1\n Cu Cu9 1 0.0000 0.1223 0.3777 1\n", "output": "data_image0\n_chemical_formula_structural Er4Mg2Cu4\n_chemical_formula_sum \"Er4 Mg2 Cu4\"\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.5000 0.1702 0.6702 1.0000\n Er Er2 1.0000 0.5000 0.8298 0.3298 1.0000\n Er Er3 1.0000 0.5000 0.3298 0.1702 1.0000\n Er Er4 1.0000 0.5000 0.6702 0.8298 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.2064 0.6223 0.9287 1.0000\n Cu Cu2 1.0000 0.4816 0.3777 0.4880 1.0000\n Cu Cu3 1.0000 0.0504 0.8777 0.6370 1.0000\n Cu Cu4 1.0000 0.6376 0.1223 0.7797 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c93e1389-31ae-4bad-b08f-1fdc3cd719f4", "mp_id": "mp-1205771", "action_prompt": "Rotate all surrounding atoms within 2.6604 angstrom of the center atom at index 9 by 155.3826 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_UFe2SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UFe2SiC\n_chemical_formula_sum 'U2 Fe4 Si2 C2'\n_cell_volume 129.9661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5605 0.4395 0.2500 1\n U U1 1 0.4395 0.5605 0.7500 1\n Fe Fe2 1 0.8363 0.1637 0.0543 1\n Fe Fe3 1 0.1637 0.8363 0.9457 1\n Fe Fe4 1 0.1637 0.8363 0.5543 1\n Fe Fe5 1 0.8363 0.1637 0.4457 1\n Si Si6 1 0.2803 0.7197 0.2500 1\n Si Si7 1 0.7197 0.2803 0.7500 1\n C C8 1 -0.0000 0.0000 0.0000 1\n C C9 1 -0.0000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural U2Fe4Si2C2\n_chemical_formula_sum \"U2 Fe4 Si2 C2\"\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.2641 0.4395 0.8064 1.0000\n U U2 1.0000 0.3158 0.5605 0.2736 1.0000\n Fe Fe1 1.0000 0.8363 0.1637 0.0543 1.0000\n Fe Fe2 1.0000 0.1637 0.8363 0.9457 1.0000\n Fe Fe3 1.0000 0.0704 0.8363 0.2730 1.0000\n Fe Fe4 1.0000 0.5094 0.1637 0.8070 1.0000\n Si Si1 1.0000 0.2803 0.7197 0.2500 1.0000\n Si Si2 1.0000 0.7197 0.2803 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C2 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "63d1e542-f87b-426d-97db-284a50019bf1", "mp_id": "mp-1206201", "action_prompt": "Rotate all surrounding atoms within 3.1206 angstrom of the center atom at index 6 by 212.6415 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Gd2Co2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd2Co2I\n_chemical_formula_sum 'Gd4 Co4 I2'\n_cell_volume 239.8303\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 -0.0000 0.0000 0.1051 1\n Gd Gd1 1 0.0000 -0.0000 0.8949 1\n Gd Gd2 1 0.0000 -0.0000 0.6051 1\n Gd Gd3 1 -0.0000 0.0000 0.3949 1\n Co Co4 1 0.3333 0.6667 0.5025 1\n Co Co5 1 0.6667 0.3333 0.4975 1\n Co Co6 1 0.6667 0.3333 0.0025 1\n Co Co7 1 0.3333 0.6667 0.9975 1\n I I8 1 0.3333 0.6667 0.2500 1\n I I9 1 0.6667 0.3333 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Gd4Co4I2\n_chemical_formula_sum \"Gd4 Co4 I2\"\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6854 0.0000 0.8528 1.0000\n Gd Gd2 1.0000 0.8707 0.0000 0.1877 1.0000\n Gd Gd3 1.0000 0.0000 0.0000 0.6051 1.0000\n Gd Gd4 1.0000 0.0000 0.0000 0.3949 1.0000\n Co Co1 1.0000 0.3333 0.6667 0.5025 1.0000\n Co Co2 1.0000 0.6667 0.3333 0.4975 1.0000\n Co Co3 1.0000 0.6667 0.3333 0.0025 1.0000\n Co Co4 1.0000 0.9684 0.6667 0.1013 1.0000\n I I1 1.0000 0.3333 0.6667 0.2500 1.0000\n I I2 1.0000 0.6667 0.3333 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cf84a7bd-f6f5-4297-b698-2eadbab027a6", "mp_id": "mp-1206250", "action_prompt": "Rotate all surrounding atoms within 3.2923 angstrom of the center atom at index 3 by 119.9440 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2CdPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2CdPd2\n_chemical_formula_sum 'La4 Cd2 Pd4'\n_cell_volume 247.6365\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6764 0.1764 0.5000 1\n La La1 1 0.3236 0.8236 0.5000 1\n La La2 1 0.1764 0.3236 0.5000 1\n La La3 1 0.8236 0.6764 0.5000 1\n Cd Cd4 1 0.0000 -0.0000 0.0000 1\n Cd Cd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1268 0.6268 0.0000 1\n Pd Pd7 1 0.8732 0.3732 -0.0000 1\n Pd Pd8 1 0.6268 0.8732 0.0000 1\n Pd Pd9 1 0.3732 0.1268 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural La4Cd2Pd4\n_chemical_formula_sum \"La4 Cd2 Pd4\"\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6764 0.1764 0.5000 1.0000\n La La2 1.0000 0.3236 0.8236 0.5000 1.0000\n La La3 1.0000 0.1764 0.3236 0.5000 1.0000\n La La4 1.0000 0.8236 0.6764 0.5000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.9537 0.6268 0.9514 1.0000\n Pd Pd2 1.0000 0.5811 0.3732 0.6639 1.0000\n Pd Pd3 1.0000 0.7041 0.8732 0.0890 1.0000\n Pd Pd4 1.0000 0.3732 0.1268 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "63b85476-fd36-4ed6-9a2e-e0e72b307636", "mp_id": "mp-1206569", "action_prompt": "Rotate all surrounding atoms within 3.9211 angstrom of the center atom at index 1 by 244.4694 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tm2MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2MgSi2\n_chemical_formula_sum 'Tm4 Mg2 Si4'\n_cell_volume 207.0571\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5000 0.1781 0.6781 1\n Tm Tm1 1 0.5000 0.8219 0.3219 1\n Tm Tm2 1 0.5000 0.3219 0.1781 1\n Tm Tm3 1 0.5000 0.6781 0.8219 1\n Mg Mg4 1 0.0000 0.0000 -0.0000 1\n Mg Mg5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 -0.0000 0.6186 0.1186 1\n Si Si7 1 0.0000 0.3814 0.8814 1\n Si Si8 1 0.0000 0.8814 0.6186 1\n Si Si9 1 -0.0000 0.1186 0.3814 1\n", "output": "data_image0\n_chemical_formula_structural Tm4Mg2Si4\n_chemical_formula_sum \"Tm4 Mg2 Si4\"\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.5000 0.7780 0.5874 1.0000\n Tm Tm2 1.0000 0.5000 0.8219 0.3219 1.0000\n Tm Tm3 1.0000 0.5000 0.1672 0.9327 1.0000\n Tm Tm4 1.0000 0.5000 0.4327 0.9766 1.0000\n Mg Mg1 1.0000 0.0000 0.4666 0.7190 1.0000\n Mg Mg2 1.0000 0.0000 0.7999 0.9547 1.0000\n Si Si1 1.0000 0.0000 0.0930 0.2261 1.0000\n Si Si2 1.0000 0.0000 0.3814 0.8814 1.0000\n Si Si3 1.0000 0.0000 0.5285 0.2478 1.0000\n Si Si4 1.0000 0.0000 0.0713 0.6616 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fe9e8fbb-6379-4c3f-87c0-61b544180068", "mp_id": "mp-1206737", "action_prompt": "Rotate all surrounding atoms within 2.1383 angstrom of the center atom at index 9 by 268.5786 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaSr2ReO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSr2ReO6\n_chemical_formula_sum 'Na1 Sr2 Re1 O6'\n_cell_volume 138.6206\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Sr Sr2 1 0.7500 0.7500 0.7500 1\n Re Re3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7694 0.2306 0.2306 1\n O O5 1 0.2306 0.7694 0.7694 1\n O O6 1 0.2306 0.7694 0.2306 1\n O O7 1 0.7694 0.2306 0.7694 1\n O O8 1 0.2306 0.2306 0.7694 1\n O O9 1 0.7694 0.7694 0.2306 1\n", "output": "data_image0\n_chemical_formula_structural NaSr2ReO6\n_chemical_formula_sum \"Na1 Sr2 Re1 O6\"\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Re Re1 1.0000 0.4019 0.3325 0.0000 1.0000\n O O1 1.0000 0.7694 0.2306 0.2306 1.0000\n O O2 1.0000 0.2306 0.7694 0.7694 1.0000\n O O3 1.0000 0.2306 0.7694 0.2306 1.0000\n O O4 1.0000 0.7694 0.2306 0.7694 1.0000\n O O5 1.0000 0.2306 0.2306 0.7694 1.0000\n O O6 1.0000 0.7694 0.7694 0.2306 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a8619090-2fb5-4fa9-b7ae-a861d2e07cdc", "mp_id": "mp-1207144", "action_prompt": "Rotate all surrounding atoms within 3.3713 angstrom of the center atom at index 5 by 127.9239 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2MgPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2MgPd2\n_chemical_formula_sum 'Sm4 Mg2 Pd4'\n_cell_volume 232.4583\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6706 0.1706 0.5000 1\n Sm Sm1 1 0.3294 0.8294 0.5000 1\n Sm Sm2 1 0.1706 0.3294 0.5000 1\n Sm Sm3 1 0.8294 0.6706 0.5000 1\n Mg Mg4 1 0.0000 -0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1299 0.6299 -0.0000 1\n Pd Pd7 1 0.8701 0.3701 0.0000 1\n Pd Pd8 1 0.6299 0.8701 -0.0000 1\n Pd Pd9 1 0.3701 0.1299 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Sm4Mg2Pd4\n_chemical_formula_sum \"Sm4 Mg2 Pd4\"\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.6706 0.1706 0.5000 1.0000\n Sm Sm2 1.0000 0.3294 0.8294 0.5000 1.0000\n Sm Sm3 1.0000 0.1706 0.3294 0.5000 1.0000\n Sm Sm4 1.0000 0.8294 0.6706 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.1299 0.4201 0.7948 1.0000\n Pd Pd2 1.0000 0.8701 0.5799 0.2052 1.0000\n Pd Pd3 1.0000 0.6299 0.2726 0.4155 1.0000\n Pd Pd4 1.0000 0.3701 0.7274 0.5845 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8b0651c9-a9b3-4c2f-b754-bbfa13b91a71", "mp_id": "mp-1207398", "action_prompt": "Rotate all surrounding atoms within 3.9920 angstrom of the center atom at index 1 by 106.7279 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr6Be15Pd8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Be15Pd8\n_chemical_formula_sum 'Zr6 Be15 Pd8'\n_cell_volume 374.1568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.7008 0.2992 0.2992 1\n Zr Zr1 1 0.2992 0.7008 0.7008 1\n Zr Zr2 1 0.2992 0.7008 0.2992 1\n Zr Zr3 1 0.7008 0.2992 0.7008 1\n Zr Zr4 1 0.2992 0.2992 0.7008 1\n Zr Zr5 1 0.7008 0.7008 0.2992 1\n Be Be6 1 0.3248 0.3248 0.3248 1\n Be Be7 1 0.6752 0.6752 0.6752 1\n Be Be8 1 0.3248 0.3248 0.0256 1\n Be Be9 1 0.3248 0.0256 0.3248 1\n Be Be10 1 0.6752 0.6752 0.9744 1\n Be Be11 1 0.6752 0.9744 0.6752 1\n Be Be12 1 0.0256 0.3248 0.3248 1\n Be Be13 1 0.9744 0.6752 0.6752 1\n Be Be14 1 0.5000 -0.0000 0.0000 1\n Be Be15 1 -0.0000 0.5000 0.5000 1\n Be Be16 1 -0.0000 0.5000 0.0000 1\n Be Be17 1 0.5000 -0.0000 0.5000 1\n Be Be18 1 -0.0000 0.0000 0.5000 1\n Be Be19 1 0.5000 0.5000 -0.0000 1\n Be Be20 1 -0.0000 -0.0000 0.0000 1\n Pd Pd21 1 0.1251 0.1251 0.1251 1\n Pd Pd22 1 0.8749 0.8749 0.8749 1\n Pd Pd23 1 0.1251 0.1251 0.6248 1\n Pd Pd24 1 0.1251 0.6248 0.1251 1\n Pd Pd25 1 0.8749 0.8749 0.3752 1\n Pd Pd26 1 0.8749 0.3752 0.8749 1\n Pd Pd27 1 0.6248 0.1251 0.1251 1\n Pd Pd28 1 0.3752 0.8749 0.8749 1\n", "output": "data_image0\n_chemical_formula_structural Zr6Be15Pd8\n_chemical_formula_sum \"Zr6 Be15 Pd8\"\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.7008 0.2992 0.2992 1.0000\n Zr Zr2 1.0000 0.2992 0.7008 0.7008 1.0000\n Zr Zr3 1.0000 0.9930 0.4499 0.0518 1.0000\n Zr Zr4 1.0000 0.5207 0.3777 0.4653 1.0000\n Zr Zr5 1.0000 0.4793 0.2207 0.9363 1.0000\n Zr Zr6 1.0000 0.0344 0.6069 0.5809 1.0000\n Be Be1 1.0000 0.3248 0.3248 0.3248 1.0000\n Be Be2 1.0000 0.3300 0.8012 0.2971 1.0000\n Be Be3 1.0000 0.9555 0.8394 0.4816 1.0000\n Be Be4 1.0000 0.3179 0.6687 0.3955 1.0000\n Be Be5 1.0000 0.6752 0.6752 0.9744 1.0000\n Be Be6 1.0000 0.6752 0.9744 0.6752 1.0000\n Be Be7 1.0000 0.0256 0.3248 0.3248 1.0000\n Be Be8 1.0000 0.3609 0.9182 0.9462 1.0000\n Be Be9 1.0000 0.5000 1.0000 0.0000 1.0000\n Be Be10 1.0000 1.0000 0.5000 0.5000 1.0000\n Be Be11 1.0000 0.9271 0.2969 0.6093 1.0000\n Be Be12 1.0000 0.0326 0.0116 0.4653 1.0000\n Be Be13 1.0000 0.5327 0.0116 0.4654 1.0000\n Be Be14 1.0000 0.6382 0.7262 0.3214 1.0000\n Be Be15 1.0000 0.7029 0.8947 0.3160 1.0000\n Pd Pd1 1.0000 0.1251 0.1251 0.1251 1.0000\n Pd Pd2 1.0000 0.4134 0.2429 0.7711 1.0000\n Pd Pd3 1.0000 0.4815 0.8969 0.3092 1.0000\n Pd Pd4 1.0000 0.8763 0.1821 0.4530 1.0000\n Pd Pd5 1.0000 0.8749 0.8749 0.3752 1.0000\n Pd Pd6 1.0000 0.8749 0.3752 0.8749 1.0000\n Pd Pd7 1.0000 0.6248 0.1251 0.1251 1.0000\n Pd Pd8 1.0000 0.3618 0.0475 0.3572 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f457800c-363c-49cb-807e-e2690859e853", "mp_id": "mp-1207522", "action_prompt": "Rotate all surrounding atoms within 3.6234 angstrom of the center atom at index 10 by 67.2262 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YbPO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbPO2\n_chemical_formula_sum 'Yb4 P4 O8'\n_cell_volume 215.9797\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6250 0.8750 0.2500 1\n Yb Yb1 1 0.6250 0.3750 0.2500 1\n Yb Yb2 1 0.6250 0.3750 0.7500 1\n Yb Yb3 1 0.1250 0.3750 0.7500 1\n P P4 1 0.1250 0.3750 0.2500 1\n P P5 1 0.1250 0.8750 0.2500 1\n P P6 1 0.1250 0.8750 0.7500 1\n P P7 1 0.6250 0.8750 0.7500 1\n O O8 1 0.4251 0.1698 0.3396 1\n O O9 1 0.9145 0.1698 0.3396 1\n O O10 1 0.4198 0.1751 0.8396 1\n O O11 1 0.8249 0.5802 0.1604 1\n O O12 1 0.4198 0.6645 0.8396 1\n O O13 1 0.3355 0.5802 0.1604 1\n O O14 1 0.8302 0.5749 0.6604 1\n O O15 1 0.8302 0.0855 0.6604 1\n", "output": "data_image0\n_chemical_formula_structural Yb4P4O8\n_chemical_formula_sum \"Yb4 P4 O8\"\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6250 0.8750 0.2500 1.0000\n Yb Yb2 1.0000 0.0618 0.9927 0.1237 1.0000\n Yb Yb3 1.0000 0.7792 0.4528 0.0583 1.0000\n Yb Yb4 1.0000 0.2792 0.4528 0.0583 1.0000\n P P1 1.0000 0.1250 0.3750 0.2500 1.0000\n P P2 1.0000 0.8207 0.4452 0.6414 1.0000\n P P3 1.0000 0.5380 0.9052 0.5761 1.0000\n P P4 1.0000 0.0380 0.9052 0.5761 1.0000\n O O1 1.0000 0.7050 0.7103 0.8995 1.0000\n O O2 1.0000 0.1945 0.7103 0.8995 1.0000\n O O3 1.0000 0.4198 0.1751 0.8396 1.0000\n O O4 1.0000 0.4186 0.2752 0.3478 1.0000\n O O5 1.0000 0.6732 0.6180 0.3464 1.0000\n O O6 1.0000 0.9292 0.2752 0.3478 1.0000\n O O7 1.0000 0.8302 0.5749 0.6604 1.0000\n O O8 1.0000 0.8851 0.2876 0.7702 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "390b9b4d-c337-4b21-a0c8-88c387d09f2e", "mp_id": "mp-1207549", "action_prompt": "Rotate all surrounding atoms within 3.6596 angstrom of the center atom at index 0 by 162.8768 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZnRu2Br7N6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRu2Br7N6\n_chemical_formula_sum 'Zn2 Ru4 Br14 N12'\n_cell_volume 857.1797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2421 0.5258 0.7500 1\n Zn Zn1 1 0.7579 0.4742 0.2500 1\n Ru Ru2 1 0.7149 0.1731 0.7500 1\n Ru Ru3 1 0.2851 0.8269 0.2500 1\n Ru Ru4 1 0.8564 0.8463 0.7500 1\n Ru Ru5 1 0.1436 0.1537 0.2500 1\n Br Br6 1 0.0336 0.1036 0.7500 1\n Br Br7 1 0.9664 0.8964 0.2500 1\n Br Br8 1 0.6385 0.5789 0.4381 1\n Br Br9 1 0.3615 0.4211 0.5619 1\n Br Br10 1 0.3615 0.4211 0.9381 1\n Br Br11 1 0.6385 0.5789 0.0619 1\n Br Br12 1 0.6760 0.9669 0.9208 1\n Br Br13 1 0.3240 0.0331 0.0792 1\n Br Br14 1 0.3240 0.0331 0.4208 1\n Br Br15 1 0.6760 0.9669 0.5792 1\n Br Br16 1 0.2779 0.7530 0.7500 1\n Br Br17 1 0.7221 0.2470 0.2500 1\n Br Br18 1 0.9282 0.4691 0.7500 1\n Br Br19 1 0.0718 0.5309 0.2500 1\n N N20 1 0.0170 0.8287 0.8779 1\n N N21 1 0.9830 0.1713 0.1221 1\n N N22 1 0.9830 0.1713 0.3779 1\n N N23 1 0.0170 0.8287 0.6221 1\n N N24 1 0.7530 0.2769 0.8800 1\n N N25 1 0.2470 0.7231 0.1200 1\n N N26 1 0.2470 0.7231 0.3800 1\n N N27 1 0.7530 0.2769 0.6200 1\n N N28 1 0.7343 0.7063 0.7500 1\n N N29 1 0.2657 0.2937 0.2500 1\n N N30 1 0.4828 0.1348 0.7500 1\n N N31 1 0.5172 0.8652 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Zn2Ru4Br14N12\n_chemical_formula_sum \"Zn2 Ru4 Br14 N12\"\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2421 0.5258 0.7500 1.0000\n Zn Zn2 1.0000 0.7579 0.4742 0.2500 1.0000\n Ru Ru1 1.0000 0.7149 0.1731 0.7500 1.0000\n Ru Ru2 1.0000 0.2851 0.8269 0.2500 1.0000\n Ru Ru3 1.0000 0.8564 0.8463 0.7500 1.0000\n Ru Ru4 1.0000 0.1436 0.1537 0.2500 1.0000\n Br Br1 1.0000 0.0336 0.1036 0.7500 1.0000\n Br Br2 1.0000 0.9664 0.8964 0.2500 1.0000\n Br Br3 1.0000 0.6385 0.5789 0.4381 1.0000\n Br Br4 1.0000 0.0319 0.4211 0.9011 1.0000\n Br Br5 1.0000 0.1805 0.4211 0.5416 1.0000\n Br Br6 1.0000 0.6385 0.5789 0.0619 1.0000\n Br Br7 1.0000 0.6760 0.9669 0.9208 1.0000\n Br Br8 1.0000 0.3240 0.0331 0.0792 1.0000\n Br Br9 1.0000 0.3240 0.0331 0.4208 1.0000\n Br Br10 1.0000 0.6760 0.9669 0.5792 1.0000\n Br Br11 1.0000 0.2549 0.7530 0.7474 1.0000\n Br Br12 1.0000 0.7221 0.2470 0.2500 1.0000\n Br Br13 1.0000 0.5746 0.4691 0.5981 1.0000\n Br Br14 1.0000 0.0718 0.5309 0.2500 1.0000\n N N1 1.0000 0.0170 0.8287 0.8779 1.0000\n N N2 1.0000 0.9830 0.1713 0.1222 1.0000\n N N3 1.0000 0.9830 0.1713 0.3779 1.0000\n N N4 1.0000 0.0170 0.8287 0.6222 1.0000\n N N5 1.0000 0.7530 0.2769 0.8800 1.0000\n N N6 1.0000 0.2470 0.7231 0.1200 1.0000\n N N7 1.0000 0.2470 0.7231 0.3800 1.0000\n N N8 1.0000 0.7530 0.2769 0.6200 1.0000\n N N9 1.0000 0.7343 0.7063 0.7500 1.0000\n N N10 1.0000 0.2657 0.2937 0.2500 1.0000\n N N11 1.0000 0.4828 0.1348 0.7500 1.0000\n N N12 1.0000 0.5172 0.8652 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2d84633e-f7cb-4598-bfab-c1de87ac11a3", "mp_id": "mp-1207596", "action_prompt": "Rotate all surrounding atoms within 2.5995 angstrom of the center atom at index 0 by 77.3293 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Yb(AlC)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(AlC)3\n_chemical_formula_sum 'Yb2 Al6 C6'\n_cell_volume 169.8853\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0000 0.0000 0.0000 1\n Yb Yb1 1 0.0000 0.0000 0.5000 1\n Al Al2 1 0.3333 0.6667 0.7500 1\n Al Al3 1 0.6667 0.3333 0.2500 1\n Al Al4 1 0.3333 0.6667 0.1327 1\n Al Al5 1 0.6667 0.3333 0.8673 1\n Al Al6 1 0.6667 0.3333 0.6327 1\n Al Al7 1 0.3333 0.6667 0.3673 1\n C C8 1 0.3333 0.6667 0.5910 1\n C C9 1 0.6667 0.3333 0.4090 1\n C C10 1 0.6667 0.3333 0.0910 1\n C C11 1 0.3333 0.6667 0.9090 1\n C C12 1 0.3333 0.6667 0.2500 1\n C C13 1 0.6667 0.3333 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Yb2Al6C6\n_chemical_formula_sum \"Yb2 Al6 C6\"\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Yb Yb2 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.7500 1.0000\n Al Al2 1.0000 0.6667 0.3333 0.2500 1.0000\n Al Al3 1.0000 0.3333 0.6667 0.1327 1.0000\n Al Al4 1.0000 0.6667 0.3333 0.8673 1.0000\n Al Al5 1.0000 0.6667 0.3333 0.6327 1.0000\n Al Al6 1.0000 0.3333 0.6667 0.3673 1.0000\n C C1 1.0000 0.3333 0.6667 0.5910 1.0000\n C C2 1.0000 0.6667 0.3333 0.4090 1.0000\n C C3 1.0000 0.2782 0.5564 0.0759 1.0000\n C C4 1.0000 0.4933 0.9866 0.3112 1.0000\n C C5 1.0000 0.3333 0.6667 0.2500 1.0000\n C C6 1.0000 0.6667 0.3333 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "932cb136-e182-413b-82f5-5b62cf6237ee", "mp_id": "mp-1207733", "action_prompt": "Rotate all surrounding atoms within 2.3314 angstrom of the center atom at index 24 by 238.2817 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YCrGeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrGeO5\n_chemical_formula_sum 'Y4 Cr4 Ge4 O20'\n_cell_volume 366.9034\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.3566 0.3265 1\n Y Y1 1 0.5000 0.6434 0.6735 1\n Y Y2 1 0.5000 0.1434 0.8265 1\n Y Y3 1 0.5000 0.8566 0.1735 1\n Cr Cr4 1 0.2495 0.0000 0.5000 1\n Cr Cr5 1 0.7505 0.0000 0.5000 1\n Cr Cr6 1 0.7505 0.5000 0.0000 1\n Cr Cr7 1 0.2495 0.5000 0.0000 1\n Ge Ge8 1 0.0000 0.1173 0.1444 1\n Ge Ge9 1 0.0000 0.8827 0.8556 1\n Ge Ge10 1 0.0000 0.3826 0.6444 1\n Ge Ge11 1 0.0000 0.6173 0.3556 1\n O O12 1 0.2494 0.1108 0.2821 1\n O O13 1 0.7506 0.8892 0.7179 1\n O O14 1 0.2494 0.8892 0.7179 1\n O O15 1 0.7506 0.3892 0.7821 1\n O O16 1 0.7506 0.1108 0.2821 1\n O O17 1 0.2494 0.6108 0.2179 1\n O O18 1 0.7506 0.6108 0.2179 1\n O O19 1 0.2494 0.3892 0.7821 1\n O O20 1 0.0000 0.3426 0.0815 1\n O O21 1 0.0000 0.6574 0.9185 1\n O O22 1 0.0000 0.1574 0.5815 1\n O O23 1 0.0000 0.8426 0.4185 1\n O O24 1 0.5000 0.3316 0.0573 1\n O O25 1 0.5000 0.6684 0.9427 1\n O O26 1 0.5000 0.1684 0.5573 1\n O O27 1 0.5000 0.8316 0.4427 1\n O O28 1 0.2114 0.0000 0.0000 1\n O O29 1 0.7886 0.0000 0.0000 1\n O O30 1 0.7886 0.5000 0.5000 1\n O O31 1 0.2114 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Y4Cr4Ge4O20\n_chemical_formula_sum \"Y4 Cr4 Ge4 O20\"\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.5796 0.8971 1.0000\n Y Y2 1.0000 0.5000 0.6434 0.6735 1.0000\n Y Y3 1.0000 0.5000 0.1434 0.8265 1.0000\n Y Y4 1.0000 0.5000 0.8566 0.1735 1.0000\n Cr Cr1 1.0000 0.2495 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.7505 0.0000 0.5000 1.0000\n Cr Cr3 1.0000 0.7505 0.1876 0.9618 1.0000\n Cr Cr4 1.0000 0.2495 0.1876 0.9618 1.0000\n Ge Ge1 1.0000 0.0000 0.1174 0.1444 1.0000\n Ge Ge2 1.0000 0.0000 0.8827 0.8556 1.0000\n Ge Ge3 1.0000 0.0000 0.3826 0.6444 1.0000\n Ge Ge4 1.0000 0.0000 0.6173 0.3556 1.0000\n O O1 1.0000 0.2494 0.1108 0.2821 1.0000\n O O2 1.0000 0.7506 0.8892 0.7179 1.0000\n O O3 1.0000 0.2494 0.8892 0.7179 1.0000\n O O4 1.0000 0.7506 0.3892 0.7821 1.0000\n O O5 1.0000 0.7506 0.1108 0.2821 1.0000\n O O6 1.0000 0.2494 0.6108 0.2179 1.0000\n O O7 1.0000 0.7506 0.6108 0.2179 1.0000\n O O8 1.0000 0.2494 0.3892 0.7821 1.0000\n O O9 1.0000 0.0000 0.3426 0.0815 1.0000\n O O10 1.0000 0.0000 0.6574 0.9185 1.0000\n O O11 1.0000 0.0000 0.1574 0.5815 1.0000\n O O12 1.0000 0.0000 0.8426 0.4185 1.0000\n O O13 1.0000 0.5000 0.3316 0.0573 1.0000\n O O14 1.0000 0.5000 0.6684 0.9427 1.0000\n O O15 1.0000 0.5000 0.1684 0.5573 1.0000\n O O16 1.0000 0.5000 0.8316 0.4427 1.0000\n O O17 1.0000 0.2114 0.0000 0.0000 1.0000\n O O18 1.0000 0.7886 0.0000 0.0000 1.0000\n O O19 1.0000 0.7886 0.5000 0.5000 1.0000\n O O20 1.0000 0.2114 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f28de663-ccc4-4546-a482-a94cceceba0b", "mp_id": "mp-1207797", "action_prompt": "Rotate all surrounding atoms within 3.6948 angstrom of the center atom at index 0 by 274.7762 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y3Ga9Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Ga9Cu2\n_chemical_formula_sum 'Y3 Ga9 Cu2'\n_cell_volume 248.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3193 0.3193 0.0000 1\n Y Y1 1 0.6807 0.6807 -0.0000 1\n Y Y2 1 0.0000 -0.0000 0.0000 1\n Ga Ga3 1 0.7098 0.3381 0.3717 1\n Ga Ga4 1 0.2902 0.6619 0.6283 1\n Ga Ga5 1 0.9664 0.3381 0.6283 1\n Ga Ga6 1 0.0336 0.6619 0.3717 1\n Ga Ga7 1 0.4084 0.1305 0.2779 1\n Ga Ga8 1 0.5916 0.8695 0.7221 1\n Ga Ga9 1 0.8526 0.1305 0.7221 1\n Ga Ga10 1 0.1474 0.8695 0.2779 1\n Ga Ga11 1 0.5000 -0.0000 0.5000 1\n Cu Cu12 1 0.7196 0.5000 0.2196 1\n Cu Cu13 1 0.2804 0.5000 0.7804 1\n", "output": "data_image0\n_chemical_formula_structural Y3Ga9Cu2\n_chemical_formula_sum \"Y3 Ga9 Cu2\"\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3193 0.3193 0.0000 1.0000\n Y Y2 1.0000 0.6807 0.6807 0.0000 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.6598 0.9092 0.3717 1.0000\n Ga Ga2 1.0000 0.6108 0.6888 0.6283 1.0000\n Ga Ga3 1.0000 0.9084 0.3007 0.6283 1.0000\n Ga Ga4 1.0000 0.3622 0.2973 0.3717 1.0000\n Ga Ga5 1.0000 0.7859 0.5146 0.2779 1.0000\n Ga Ga6 1.0000 0.4847 0.0834 0.7221 1.0000\n Ga Ga7 1.0000 0.2162 0.1922 0.7221 1.0000\n Ga Ga8 1.0000 0.0544 0.4058 0.2779 1.0000\n Ga Ga9 1.0000 0.1332 0.9027 0.5000 1.0000\n Cu Cu1 1.0000 0.3431 0.8733 0.2196 1.0000\n Cu Cu2 1.0000 0.9274 0.7248 0.7804 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "72995143-c4ca-430b-9c65-b278dad7e512", "mp_id": "mp-1207993", "action_prompt": "Rotate all surrounding atoms within 3.1843 angstrom of the center atom at index 6 by 187.1386 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm5Ga3\n_chemical_formula_sum 'Tm10 Ga6'\n_cell_volume 391.3068\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8534 0.1466 0.5000 1\n Tm Tm1 1 0.1466 0.8534 0.5000 1\n Tm Tm2 1 0.8145 0.1855 -0.0000 1\n Tm Tm3 1 0.1855 0.8145 -0.0000 1\n Tm Tm4 1 0.5053 0.7460 0.2650 1\n Tm Tm5 1 0.4947 0.2540 0.7350 1\n Tm Tm6 1 0.2540 0.4947 0.7350 1\n Tm Tm7 1 0.7460 0.5053 0.2650 1\n Tm Tm8 1 0.2686 0.2686 0.2254 1\n Tm Tm9 1 0.7314 0.7314 0.7746 1\n Ga Ga10 1 0.9096 0.9096 0.1870 1\n Ga Ga11 1 0.0904 0.0904 0.8130 1\n Ga Ga12 1 0.5019 0.0974 0.2895 1\n Ga Ga13 1 0.4981 0.9026 0.7105 1\n Ga Ga14 1 0.9026 0.4981 0.7105 1\n Ga Ga15 1 0.0974 0.5019 0.2895 1\n", "output": "data_image0\n_chemical_formula_structural Tm10Ga6\n_chemical_formula_sum \"Tm10 Ga6\"\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.8534 0.1466 0.5000 1.0000\n Tm Tm2 1.0000 0.1466 0.8534 0.5000 1.0000\n Tm Tm3 1.0000 0.8145 0.1855 0.0000 1.0000\n Tm Tm4 1.0000 0.1855 0.8145 0.0000 1.0000\n Tm Tm5 1.0000 0.5053 0.7460 0.2650 1.0000\n Tm Tm6 1.0000 0.4947 0.2540 0.7350 1.0000\n Tm Tm7 1.0000 0.2540 0.4947 0.7350 1.0000\n Tm Tm8 1.0000 0.7460 0.5053 0.2650 1.0000\n Tm Tm9 1.0000 0.2686 0.2686 0.2254 1.0000\n Tm Tm10 1.0000 0.7314 0.7314 0.7746 1.0000\n Ga Ga1 1.0000 0.9096 0.9096 0.1870 1.0000\n Ga Ga2 1.0000 0.0254 0.0942 0.6515 1.0000\n Ga Ga3 1.0000 0.5019 0.0974 0.2895 1.0000\n Ga Ga4 1.0000 0.4127 0.9016 0.7526 1.0000\n Ga Ga5 1.0000 0.6133 0.4994 0.6535 1.0000\n Ga Ga6 1.0000 0.3634 0.4803 0.2043 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cfdbe37e-7484-4b88-89b0-3ca4de68c4e0", "mp_id": "mp-1208058", "action_prompt": "Rotate all surrounding atoms within 3.7423 angstrom of the center atom at index 5 by 267.6548 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlBi3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBi3F10\n_chemical_formula_sum 'Tl2 Bi6 F20'\n_cell_volume 431.8613\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.2500 0.2500 1\n Tl Tl1 1 0.7500 0.7500 0.7500 1\n Bi Bi2 1 0.7593 0.2407 0.2407 1\n Bi Bi3 1 0.2407 0.7593 0.7593 1\n Bi Bi4 1 0.2407 0.7593 0.2407 1\n Bi Bi5 1 0.7593 0.2407 0.7593 1\n Bi Bi6 1 0.2407 0.2407 0.7593 1\n Bi Bi7 1 0.7593 0.7593 0.2407 1\n F F8 1 0.8289 0.5000 0.5000 1\n F F9 1 0.1711 0.5000 0.5000 1\n F F10 1 0.5000 0.8289 0.1711 1\n F F11 1 0.5000 0.1711 0.8289 1\n F F12 1 0.5000 0.8289 0.5000 1\n F F13 1 0.1711 0.5000 0.8289 1\n F F14 1 0.5000 0.1711 0.5000 1\n F F15 1 0.8289 0.5000 0.1711 1\n F F16 1 0.5000 0.5000 0.8289 1\n F F17 1 0.5000 0.5000 0.1711 1\n F F18 1 0.1711 0.8289 0.5000 1\n F F19 1 0.8289 0.1711 0.5000 1\n F F20 1 0.1133 0.1133 0.1133 1\n F F21 1 0.8867 0.8867 0.8867 1\n F F22 1 0.1133 0.1133 0.6601 1\n F F23 1 0.1133 0.6601 0.1133 1\n F F24 1 0.8867 0.8867 0.3399 1\n F F25 1 0.8867 0.3399 0.8867 1\n F F26 1 0.6601 0.1133 0.1133 1\n F F27 1 0.3399 0.8867 0.8867 1\n", "output": "data_image0\n_chemical_formula_structural Tl2Bi6F20\n_chemical_formula_sum \"Tl2 Bi6 F20\"\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tl Tl2 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7593 0.2407 0.2407 1.0000\n Bi Bi2 1.0000 0.2407 0.7593 0.7593 1.0000\n Bi Bi3 1.0000 0.2407 0.7593 0.2407 1.0000\n Bi Bi4 1.0000 0.7593 0.2407 0.7593 1.0000\n Bi Bi5 1.0000 0.2407 0.2407 0.7593 1.0000\n Bi Bi6 1.0000 0.7593 0.7593 0.2407 1.0000\n F F1 1.0000 0.0362 0.2398 0.5000 1.0000\n F F2 1.0000 0.1711 0.5000 0.5000 1.0000\n F F3 1.0000 0.5000 0.8289 0.1711 1.0000\n F F4 1.0000 0.5561 0.5186 0.8289 1.0000\n F F5 1.0000 0.5000 0.8289 0.5000 1.0000\n F F6 1.0000 0.1711 0.5000 0.8289 1.0000\n F F7 1.0000 0.5000 0.1711 0.5000 1.0000\n F F8 1.0000 0.8289 0.5000 0.1711 1.0000\n F F9 1.0000 0.9355 0.3154 0.8289 1.0000\n F F10 1.0000 0.5000 0.5000 0.1711 1.0000\n F F11 1.0000 0.1711 0.8289 0.5000 1.0000\n F F12 1.0000 0.6567 0.4430 0.5000 1.0000\n F F13 1.0000 0.1133 0.1133 0.1133 1.0000\n F F14 1.0000 0.6022 0.5769 0.8867 1.0000\n F F15 1.0000 0.2433 0.1564 0.6601 1.0000\n F F16 1.0000 0.1133 0.6601 0.1133 1.0000\n F F17 1.0000 0.8867 0.8867 0.3399 1.0000\n F F18 1.0000 0.9714 0.9147 0.8867 1.0000\n F F19 1.0000 0.4107 0.0307 0.1133 1.0000\n F F20 1.0000 0.3399 0.8867 0.8867 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e2191426-e112-4c92-9d90-480ad97287fe", "mp_id": "mp-1208219", "action_prompt": "Rotate all surrounding atoms within 3.3421 angstrom of the center atom at index 14 by 83.4522 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tl3SnI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3SnI5\n_chemical_formula_sum 'Tl12 Sn4 I20'\n_cell_volume 1485.0069\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.4386 0.4116 0.2135 1\n Tl Tl1 1 0.0614 0.5884 0.7135 1\n Tl Tl2 1 0.5614 0.9116 0.2865 1\n Tl Tl3 1 0.9386 0.0884 0.7865 1\n Tl Tl4 1 0.7250 0.2929 0.0528 1\n Tl Tl5 1 0.7750 0.7071 0.5528 1\n Tl Tl6 1 0.2750 0.7929 0.4472 1\n Tl Tl7 1 0.2251 0.2071 0.9472 1\n Tl Tl8 1 0.0849 0.6688 0.0248 1\n Tl Tl9 1 0.4151 0.3312 0.5248 1\n Tl Tl10 1 0.9151 0.1688 0.4752 1\n Tl Tl11 1 0.5849 0.8312 0.9752 1\n Sn Sn12 1 0.0773 0.0588 0.2021 1\n Sn Sn13 1 0.4227 0.9412 0.7021 1\n Sn Sn14 1 0.9227 0.5588 0.2979 1\n Sn Sn15 1 0.5773 0.4412 0.7979 1\n I I16 1 0.3981 0.0525 0.1100 1\n I I17 1 0.1019 0.9475 0.6100 1\n I I18 1 0.6019 0.5525 0.3900 1\n I I19 1 0.8981 0.4475 0.8900 1\n I I20 1 0.0756 0.4956 0.4772 1\n I I21 1 0.4244 0.5044 0.9772 1\n I I22 1 0.9244 0.9956 0.0228 1\n I I23 1 0.5756 0.0044 0.5228 1\n I I24 1 0.2624 0.1507 0.3497 1\n I I25 1 0.2376 0.8493 0.8497 1\n I I26 1 0.7376 0.6507 0.1503 1\n I I27 1 0.7624 0.3493 0.6503 1\n I I28 1 0.0859 0.3480 0.1340 1\n I I29 1 0.4141 0.6520 0.6340 1\n I I30 1 0.9141 0.8480 0.3660 1\n I I31 1 0.5859 0.1520 0.8660 1\n I I32 1 0.2246 0.7042 0.2259 1\n I I33 1 0.2754 0.2958 0.7259 1\n I I34 1 0.7754 0.2042 0.2741 1\n I I35 1 0.7246 0.7958 0.7741 1\n", "output": "data_image0\n_chemical_formula_structural Tl12Sn4I20\n_chemical_formula_sum \"Tl12 Sn4 I20\"\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.4386 0.4116 0.2135 1.0000\n Tl Tl2 1.0000 0.0614 0.5884 0.7135 1.0000\n Tl Tl3 1.0000 0.5614 0.9116 0.2865 1.0000\n Tl Tl4 1.0000 0.9386 0.0884 0.7865 1.0000\n Tl Tl5 1.0000 0.7250 0.2929 0.0528 1.0000\n Tl Tl6 1.0000 0.7750 0.7071 0.5528 1.0000\n Tl Tl7 1.0000 0.2749 0.7929 0.4472 1.0000\n Tl Tl8 1.0000 0.2250 0.2071 0.9472 1.0000\n Tl Tl9 1.0000 0.0849 0.6688 0.0248 1.0000\n Tl Tl10 1.0000 0.4151 0.3312 0.5248 1.0000\n Tl Tl11 1.0000 0.9151 0.1688 0.4752 1.0000\n Tl Tl12 1.0000 0.5849 0.8312 0.9752 1.0000\n Sn Sn1 1.0000 0.0773 0.0588 0.2021 1.0000\n Sn Sn2 1.0000 0.4227 0.9412 0.7021 1.0000\n Sn Sn3 1.0000 0.9227 0.5588 0.2979 1.0000\n Sn Sn4 1.0000 0.5773 0.4412 0.7979 1.0000\n I I1 1.0000 0.3981 0.0525 0.1100 1.0000\n I I2 1.0000 0.1019 0.9475 0.6100 1.0000\n I I3 1.0000 0.6019 0.7110 0.3122 1.0000\n I I4 1.0000 0.8981 0.4475 0.8900 1.0000\n I I5 1.0000 0.0756 0.8492 0.3560 1.0000\n I I6 1.0000 0.4244 0.5044 0.9772 1.0000\n I I7 1.0000 0.9244 0.9956 0.0228 1.0000\n I I8 1.0000 0.5756 0.0044 0.5228 1.0000\n I I9 1.0000 0.2624 0.1507 0.3497 1.0000\n I I10 1.0000 0.2376 0.8493 0.8497 1.0000\n I I11 1.0000 0.7376 0.3244 0.2265 1.0000\n I I12 1.0000 0.7624 0.3493 0.6503 1.0000\n I I13 1.0000 0.0859 0.3480 0.1340 1.0000\n I I14 1.0000 0.4141 0.6520 0.6340 1.0000\n I I15 1.0000 0.9141 0.7048 0.1338 1.0000\n I I16 1.0000 0.5859 0.1520 0.8660 1.0000\n I I17 1.0000 0.2246 0.4560 0.2033 1.0000\n I I18 1.0000 0.2754 0.2958 0.7259 1.0000\n I I19 1.0000 0.7754 0.2042 0.2741 1.0000\n I I20 1.0000 0.7246 0.7958 0.7741 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0a390c19-5a11-469e-b3b0-688afcded1d8", "mp_id": "mp-1208275", "action_prompt": "Rotate all surrounding atoms within 3.9045 angstrom of the center atom at index 60 by 240.5726 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlAsO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAsO6\n_chemical_formula_sum 'Tl8 As8 O48'\n_cell_volume 1053.0156\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3577 0.6238 0.6739 1\n Tl Tl1 1 0.6423 0.3762 0.3261 1\n Tl Tl2 1 0.1423 0.1238 0.3261 1\n Tl Tl3 1 0.6423 0.8762 0.1739 1\n Tl Tl4 1 0.8577 0.8762 0.6739 1\n Tl Tl5 1 0.3577 0.1238 0.8261 1\n Tl Tl6 1 0.8577 0.3762 0.8261 1\n Tl Tl7 1 0.1423 0.6238 0.1739 1\n As As8 1 0.0416 0.6631 0.8687 1\n As As9 1 0.9584 0.3369 0.1313 1\n As As10 1 0.4584 0.1631 0.1313 1\n As As11 1 0.9584 0.8369 0.3687 1\n As As12 1 0.5416 0.8369 0.8687 1\n As As13 1 0.0416 0.1631 0.6313 1\n As As14 1 0.5416 0.3369 0.6313 1\n As As15 1 0.4584 0.6631 0.3687 1\n O O16 1 0.5146 0.6700 0.5178 1\n O O17 1 0.4854 0.3300 0.4822 1\n O O18 1 0.9854 0.1700 0.4822 1\n O O19 1 0.4854 0.8300 0.0178 1\n O O20 1 0.0146 0.8300 0.5178 1\n O O21 1 0.5146 0.1700 0.9822 1\n O O22 1 0.0146 0.3300 0.9822 1\n O O23 1 0.9854 0.6700 0.0178 1\n O O24 1 0.2207 0.6004 0.8578 1\n O O25 1 0.7793 0.3996 0.1422 1\n O O26 1 0.2793 0.1004 0.1422 1\n O O27 1 0.7793 0.8996 0.3578 1\n O O28 1 0.7207 0.8996 0.8578 1\n O O29 1 0.2207 0.1004 0.6422 1\n O O30 1 0.7207 0.3996 0.6422 1\n O O31 1 0.2793 0.6004 0.3578 1\n O O32 1 0.4220 0.9264 0.7804 1\n O O33 1 0.5780 0.0736 0.2196 1\n O O34 1 0.0780 0.4264 0.2196 1\n O O35 1 0.5780 0.5736 0.2804 1\n O O36 1 0.9220 0.5736 0.7804 1\n O O37 1 0.4220 0.4264 0.7196 1\n O O38 1 0.9220 0.0736 0.7196 1\n O O39 1 0.0780 0.9264 0.2804 1\n O O40 1 0.1869 0.5590 0.5260 1\n O O41 1 0.8131 0.4410 0.4740 1\n O O42 1 0.3131 0.0590 0.4740 1\n O O43 1 0.8131 0.9410 0.0260 1\n O O44 1 0.6869 0.9410 0.5260 1\n O O45 1 0.1869 0.0590 0.9740 1\n O O46 1 0.6869 0.4410 0.9740 1\n O O47 1 0.3131 0.5590 0.0260 1\n O O48 1 0.2398 0.8158 0.6777 1\n O O49 1 0.7602 0.1842 0.3223 1\n O O50 1 0.2602 0.3158 0.3223 1\n O O51 1 0.7602 0.6842 0.1777 1\n O O52 1 0.7398 0.6842 0.6777 1\n O O53 1 0.2398 0.3158 0.8223 1\n O O54 1 0.7398 0.1842 0.8223 1\n O O55 1 0.2602 0.8158 0.1777 1\n O O56 1 0.0464 0.8104 0.8012 1\n O O57 1 0.9536 0.1896 0.1988 1\n O O58 1 0.4536 0.3104 0.1988 1\n O O59 1 0.9536 0.6896 0.3012 1\n O O60 1 0.5464 0.6896 0.8012 1\n O O61 1 0.0464 0.3104 0.6988 1\n O O62 1 0.5464 0.1896 0.6988 1\n O O63 1 0.4536 0.8104 0.3012 1\n", "output": "data_image0\n_chemical_formula_structural Tl8As8O48\n_chemical_formula_sum \"Tl8 As8 O48\"\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.5709 0.8601 0.6739 1.0000\n Tl Tl2 1.0000 0.6423 0.3762 0.3261 1.0000\n Tl Tl3 1.0000 0.1423 0.1238 0.3261 1.0000\n Tl Tl4 1.0000 0.6423 0.8762 0.1739 1.0000\n Tl Tl5 1.0000 0.5869 0.3703 0.6739 1.0000\n Tl Tl6 1.0000 0.3577 0.1238 0.8261 1.0000\n Tl Tl7 1.0000 0.8577 0.3762 0.8261 1.0000\n Tl Tl8 1.0000 0.1423 0.6238 0.1739 1.0000\n As As1 1.0000 0.0416 0.6631 0.8687 1.0000\n As As2 1.0000 0.9584 0.3369 0.1313 1.0000\n As As3 1.0000 0.4584 0.1631 0.1313 1.0000\n As As4 1.0000 0.9584 0.8369 0.3687 1.0000\n As As5 1.0000 0.7015 0.6208 0.8687 1.0000\n As As6 1.0000 0.0416 0.1631 0.6313 1.0000\n As As7 1.0000 0.5416 0.3369 0.6313 1.0000\n As As8 1.0000 0.4584 0.6631 0.3687 1.0000\n O O1 1.0000 0.5417 0.7226 0.5178 1.0000\n O O2 1.0000 0.4854 0.3300 0.4822 1.0000\n O O3 1.0000 0.9854 0.1700 0.4822 1.0000\n O O4 1.0000 0.7219 0.6653 0.0178 1.0000\n O O5 1.0000 0.0146 0.8300 0.5178 1.0000\n O O6 1.0000 0.5146 0.1700 0.9822 1.0000\n O O7 1.0000 0.0146 0.3300 0.9822 1.0000\n O O8 1.0000 0.9854 0.6700 0.0178 1.0000\n O O9 1.0000 0.6139 0.9718 0.8578 1.0000\n O O10 1.0000 0.7793 0.3996 0.1422 1.0000\n O O11 1.0000 0.2793 0.1004 0.1422 1.0000\n O O12 1.0000 0.7793 0.8996 0.3578 1.0000\n O O13 1.0000 0.6785 0.4590 0.8578 1.0000\n O O14 1.0000 0.2207 0.1004 0.6422 1.0000\n O O15 1.0000 0.1601 0.7046 0.6422 1.0000\n O O16 1.0000 0.2793 0.6004 0.3578 1.0000\n O O17 1.0000 0.8531 0.6644 0.7804 1.0000\n O O18 1.0000 0.5780 0.0736 0.2196 1.0000\n O O19 1.0000 0.0780 0.4264 0.2196 1.0000\n O O20 1.0000 0.5780 0.5736 0.2804 1.0000\n O O21 1.0000 0.2416 0.4719 0.7804 1.0000\n O O22 1.0000 0.3346 0.9100 0.7196 1.0000\n O O23 1.0000 0.9220 0.0736 0.7196 1.0000\n O O24 1.0000 0.0780 0.9264 0.2804 1.0000\n O O25 1.0000 0.1869 0.5590 0.5260 1.0000\n O O26 1.0000 0.8131 0.4410 0.4740 1.0000\n O O27 1.0000 0.3131 0.0590 0.4740 1.0000\n O O28 1.0000 0.8131 0.9410 0.0260 1.0000\n O O29 1.0000 0.6869 0.9410 0.5260 1.0000\n O O30 1.0000 0.1869 0.0590 0.9740 1.0000\n O O31 1.0000 0.2195 0.7090 0.9740 1.0000\n O O32 1.0000 0.5257 0.9245 0.0260 1.0000\n O O33 1.0000 0.8278 0.8520 0.6777 1.0000\n O O34 1.0000 0.7602 0.1842 0.3223 1.0000\n O O35 1.0000 0.2602 0.3158 0.3223 1.0000\n O O36 1.0000 0.7602 0.6842 0.1777 1.0000\n O O37 1.0000 0.4458 0.5508 0.6777 1.0000\n O O38 1.0000 0.2398 0.3158 0.8223 1.0000\n O O39 1.0000 0.7398 0.1842 0.8223 1.0000\n O O40 1.0000 0.2602 0.8158 0.1777 1.0000\n O O41 1.0000 0.0464 0.8104 0.8012 1.0000\n O O42 1.0000 0.9536 0.1896 0.1988 1.0000\n O O43 1.0000 0.4536 0.3104 0.1988 1.0000\n O O44 1.0000 0.9536 0.6896 0.3012 1.0000\n O O45 1.0000 0.5464 0.6896 0.8012 1.0000\n O O46 1.0000 0.0464 0.3104 0.6988 1.0000\n O O47 1.0000 0.5464 0.1896 0.6988 1.0000\n O O48 1.0000 0.4536 0.8104 0.3012 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7911c08d-0c4a-40b2-ae2e-9a9dc5062320", "mp_id": "mp-1208331", "action_prompt": "Rotate all surrounding atoms within 3.1664 angstrom of the center atom at index 4 by 222.8486 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TbSbIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSbIr\n_chemical_formula_sum 'Tb4 Sb4 Ir4'\n_cell_volume 255.3605\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.2500 0.5125 0.1941 1\n Tb Tb1 1 0.7500 0.4875 0.8059 1\n Tb Tb2 1 0.7500 0.9875 0.6941 1\n Tb Tb3 1 0.2500 0.0125 0.3059 1\n Sb Sb4 1 0.2500 0.6788 0.5878 1\n Sb Sb5 1 0.7500 0.3212 0.4122 1\n Sb Sb6 1 0.7500 0.8212 0.0878 1\n Sb Sb7 1 0.2500 0.1788 0.9122 1\n Ir Ir8 1 0.2500 0.7934 0.9124 1\n Ir Ir9 1 0.7500 0.2066 0.0876 1\n Ir Ir10 1 0.7500 0.7066 0.4124 1\n Ir Ir11 1 0.2500 0.2934 0.5876 1\n", "output": "data_image0\n_chemical_formula_structural Tb4Sb4Ir4\n_chemical_formula_sum \"Tb4 Sb4 Ir4\"\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.2500 0.5125 0.1941 1.0000\n Tb Tb2 1.0000 0.6259 0.4875 0.6237 1.0000\n Tb Tb3 1.0000 0.7500 0.9875 0.6941 1.0000\n Tb Tb4 1.0000 0.2500 0.0125 0.3059 1.0000\n Sb Sb1 1.0000 0.2500 0.6788 0.5878 1.0000\n Sb Sb2 1.0000 0.7500 0.3212 0.4122 1.0000\n Sb Sb3 1.0000 0.7500 0.8212 0.0878 1.0000\n Sb Sb4 1.0000 0.2500 0.1788 0.9122 1.0000\n Ir Ir1 1.0000 0.8667 0.7934 0.3498 1.0000\n Ir Ir2 1.0000 0.7500 0.2066 0.0876 1.0000\n Ir Ir3 1.0000 0.0905 0.7066 0.9122 1.0000\n Ir Ir4 1.0000 0.2503 0.2934 0.5880 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7000ebcb-88fe-403b-aa91-56758b9b689c", "mp_id": "mp-1208361", "action_prompt": "Rotate all surrounding atoms within 2.8634 angstrom of the center atom at index 5 by 133.9333 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tb(Al5Ru)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(Al5Ru)2\n_chemical_formula_sum 'Tb2 Al20 Ru4'\n_cell_volume 417.9527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.8734 0.1266 0.7500 1\n Tb Tb1 1 0.1266 0.8734 0.2500 1\n Al Al2 1 0.6233 0.3767 0.5501 1\n Al Al3 1 0.3767 0.6233 0.4499 1\n Al Al4 1 0.3767 0.6233 0.0501 1\n Al Al5 1 0.6233 0.3767 0.9499 1\n Al Al6 1 0.2269 0.2269 0.5000 1\n Al Al7 1 0.7731 0.7731 0.5000 1\n Al Al8 1 0.7731 0.7731 0.0000 1\n Al Al9 1 0.2269 0.2269 0.0000 1\n Al Al10 1 0.8417 0.1583 0.1005 1\n Al Al11 1 0.1583 0.8417 0.8995 1\n Al Al12 1 0.1583 0.8417 0.6005 1\n Al Al13 1 0.8417 0.1583 0.3995 1\n Al Al14 1 0.8600 0.5895 0.7500 1\n Al Al15 1 0.1400 0.4105 0.2500 1\n Al Al16 1 0.4105 0.1400 0.7500 1\n Al Al17 1 0.5895 0.8600 0.2500 1\n Al Al18 1 0.2193 0.4811 0.7500 1\n Al Al19 1 0.7807 0.5189 0.2500 1\n Al Al20 1 0.5189 0.7807 0.7500 1\n Al Al21 1 0.4811 0.2193 0.2500 1\n Ru Ru22 1 0.0000 0.5000 0.5000 1\n Ru Ru23 1 0.0000 0.5000 0.0000 1\n Ru Ru24 1 0.5000 -0.0000 0.0000 1\n Ru Ru25 1 0.5000 -0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Tb2Al20Ru4\n_chemical_formula_sum \"Tb2 Al20 Ru4\"\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.8734 0.1266 0.7500 1.0000\n Tb Tb2 1.0000 0.1266 0.8734 0.2500 1.0000\n Al Al1 1.0000 0.6233 0.3767 0.5501 1.0000\n Al Al2 1.0000 0.3767 0.6233 0.4499 1.0000\n Al Al3 1.0000 0.9813 0.6233 0.7237 1.0000\n Al Al4 1.0000 0.6233 0.3767 0.9499 1.0000\n Al Al5 1.0000 0.2269 0.2269 0.5000 1.0000\n Al Al6 1.0000 0.7731 0.7731 0.5000 1.0000\n Al Al7 1.0000 0.6891 0.7731 0.5542 1.0000\n Al Al8 1.0000 0.9553 0.2269 0.8132 1.0000\n Al Al9 1.0000 0.6111 0.1583 0.4069 1.0000\n Al Al10 1.0000 0.1583 0.8417 0.8995 1.0000\n Al Al11 1.0000 0.1583 0.8417 0.6005 1.0000\n Al Al12 1.0000 0.8417 0.1583 0.3995 1.0000\n Al Al13 1.0000 0.3111 0.5895 0.9748 1.0000\n Al Al14 1.0000 0.1400 0.4105 0.2500 1.0000\n Al Al15 1.0000 0.5301 0.1400 0.1879 1.0000\n Al Al16 1.0000 0.5895 0.8600 0.2500 1.0000\n Al Al17 1.0000 0.2193 0.4811 0.7500 1.0000\n Al Al18 1.0000 0.7807 0.5189 0.2500 1.0000\n Al Al19 1.0000 0.5189 0.7807 0.7500 1.0000\n Al Al20 1.0000 0.4811 0.2193 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ru Ru2 1.0000 0.1691 0.5000 0.9538 1.0000\n Ru Ru3 1.0000 0.7189 0.0000 0.6508 1.0000\n Ru Ru4 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fe2dfd9e-1ebe-4fec-bbe5-9d0111ec52b6", "mp_id": "mp-1208425", "action_prompt": "Rotate all surrounding atoms within 3.9996 angstrom of the center atom at index 11 by 71.9613 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlBr4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBr4N\n_chemical_formula_sum 'Tl4 Br16 N4'\n_cell_volume 1011.3482\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0000 0.6443 1\n Tl Tl1 1 0.7500 0.0000 0.3557 1\n Tl Tl2 1 0.2500 0.5000 0.8557 1\n Tl Tl3 1 0.7500 0.5000 0.1443 1\n Br Br4 1 0.0714 0.1938 0.5645 1\n Br Br5 1 0.9286 0.8062 0.4355 1\n Br Br6 1 0.4286 0.8062 0.5645 1\n Br Br7 1 0.4286 0.6938 0.9355 1\n Br Br8 1 0.5714 0.1938 0.4355 1\n Br Br9 1 0.5714 0.3062 0.0645 1\n Br Br10 1 0.0714 0.3062 0.9355 1\n Br Br11 1 0.9286 0.6938 0.0645 1\n Br Br12 1 0.0000 0.1130 0.1996 1\n Br Br13 1 1.0000 0.8870 0.8004 1\n Br Br14 1 0.5000 0.8870 0.1996 1\n Br Br15 1 0.5000 0.6130 0.3004 1\n Br Br16 1 0.5000 0.1130 0.8004 1\n Br Br17 1 0.5000 0.3870 0.6996 1\n Br Br18 1 0.0000 0.3870 0.3004 1\n Br Br19 1 1.0000 0.6130 0.6996 1\n N N20 1 0.1427 0.2500 0.2500 1\n N N21 1 0.8573 0.7500 0.7500 1\n N N22 1 0.3573 0.7500 0.2500 1\n N N23 1 0.6427 0.2500 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Tl4Br16N4\n_chemical_formula_sum \"Tl4 Br16 N4\"\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0000 0.6443 1.0000\n Tl Tl2 1.0000 0.7500 0.0000 0.3557 1.0000\n Tl Tl3 1.0000 0.2500 0.5000 0.8557 1.0000\n Tl Tl4 1.0000 0.0089 0.5000 0.1842 1.0000\n Br Br1 1.0000 0.0714 0.1938 0.5645 1.0000\n Br Br2 1.0000 0.9286 0.8062 0.4355 1.0000\n Br Br3 1.0000 0.4286 0.8062 0.5645 1.0000\n Br Br4 1.0000 0.4286 0.6938 0.9355 1.0000\n Br Br5 1.0000 0.5714 0.1938 0.4355 1.0000\n Br Br6 1.0000 0.5714 0.3062 0.0645 1.0000\n Br Br7 1.0000 0.0714 0.3062 0.9355 1.0000\n Br Br8 1.0000 0.9286 0.6938 0.0645 1.0000\n Br Br9 1.0000 0.0000 0.1130 0.1996 1.0000\n Br Br10 1.0000 1.0000 0.8870 0.8004 1.0000\n Br Br11 1.0000 0.5000 0.8870 0.1996 1.0000\n Br Br12 1.0000 0.5000 0.6130 0.3004 1.0000\n Br Br13 1.0000 0.5000 0.1130 0.8004 1.0000\n Br Br14 1.0000 0.5000 0.3870 0.6996 1.0000\n Br Br15 1.0000 0.0000 0.3870 0.3004 1.0000\n Br Br16 1.0000 1.0000 0.6130 0.6996 1.0000\n N N1 1.0000 0.1427 0.2500 0.2500 1.0000\n N N2 1.0000 0.8573 0.7500 0.7500 1.0000\n N N3 1.0000 0.3573 0.7500 0.2500 1.0000\n N N4 1.0000 0.6427 0.2500 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6360a3f3-00f2-4c2a-a486-d4e054ccfda5", "mp_id": "mp-1208879", "action_prompt": "Rotate all surrounding atoms within 3.1611 angstrom of the center atom at index 3 by 110.1050 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SnIBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnIBr\n_chemical_formula_sum 'Sn4 I4 Br4'\n_cell_volume 443.5784\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2500 0.6105 0.6573 1\n Sn Sn1 1 0.7500 0.3895 0.3427 1\n Sn Sn2 1 0.7500 0.8895 0.1573 1\n Sn Sn3 1 0.2500 0.1105 0.8427 1\n I I4 1 0.2500 0.5153 0.1796 1\n I I5 1 0.7500 0.4847 0.8204 1\n I I6 1 0.7500 0.9847 0.6796 1\n I I7 1 0.2500 0.0153 0.3204 1\n Br Br8 1 0.2500 0.8412 0.9529 1\n Br Br9 1 0.7500 0.1588 0.0471 1\n Br Br10 1 0.7500 0.6588 0.4529 1\n Br Br11 1 0.2500 0.3412 0.5471 1\n", "output": "data_image0\n_chemical_formula_structural Sn4I4Br4\n_chemical_formula_sum \"Sn4 I4 Br4\"\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2500 0.6105 0.6573 1.0000\n Sn Sn2 1.0000 0.7500 0.3895 0.3427 1.0000\n Sn Sn3 1.0000 0.7500 0.8895 0.1573 1.0000\n Sn Sn4 1.0000 0.2500 0.1105 0.8427 1.0000\n I I1 1.0000 0.2500 0.5153 0.1796 1.0000\n I I2 1.0000 0.7500 0.4847 0.8204 1.0000\n I I3 1.0000 0.6934 0.9847 0.7119 1.0000\n I I4 1.0000 0.2500 0.0153 0.3204 1.0000\n Br Br1 1.0000 0.5098 0.8412 0.8049 1.0000\n Br Br2 1.0000 0.7500 0.1588 0.0471 1.0000\n Br Br3 1.0000 0.7500 0.6588 0.4529 1.0000\n Br Br4 1.0000 0.2500 0.3412 0.5471 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "346a44ef-eb86-4eb8-933a-bdb9a52bbaa5", "mp_id": "mp-1209036", "action_prompt": "Rotate all surrounding atoms within 3.8796 angstrom of the center atom at index 12 by 126.2476 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sc2SnAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2SnAu2\n_chemical_formula_sum 'Sc8 Sn4 Au8'\n_cell_volume 417.2777\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1510 0.1510 0.0000 1\n Sc Sc1 1 0.8490 0.8490 0.0000 1\n Sc Sc2 1 0.6510 0.3490 0.5000 1\n Sc Sc3 1 0.3490 0.6510 0.5000 1\n Sc Sc4 1 0.6839 0.3161 0.0000 1\n Sc Sc5 1 0.3161 0.6839 0.0000 1\n Sc Sc6 1 0.8161 0.8161 0.5000 1\n Sc Sc7 1 0.1839 0.1839 0.5000 1\n Sn Sn8 1 0.5000 0.0000 0.2500 1\n Sn Sn9 1 0.5000 0.0000 0.7500 1\n Sn Sn10 1 0.0000 0.5000 0.2500 1\n Sn Sn11 1 0.0000 0.5000 0.7500 1\n Au Au12 1 0.3702 0.3702 0.2159 1\n Au Au13 1 0.6298 0.6298 0.7841 1\n Au Au14 1 0.6298 0.6298 0.2159 1\n Au Au15 1 0.8702 0.1298 0.7159 1\n Au Au16 1 0.8702 0.1298 0.2841 1\n Au Au17 1 0.3702 0.3702 0.7841 1\n Au Au18 1 0.1298 0.8702 0.2841 1\n Au Au19 1 0.1298 0.8702 0.7159 1\n", "output": "data_image0\n_chemical_formula_structural Sc8Sn4Au8\n_chemical_formula_sum \"Sc8 Sn4 Au8\"\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.1510 0.6600 0.1513 1.0000\n Sc Sc2 1.0000 0.8490 0.8490 0.0000 1.0000\n Sc Sc3 1.0000 0.6510 0.1721 0.0294 1.0000\n Sc Sc4 1.0000 0.3490 0.9935 0.2942 1.0000\n Sc Sc5 1.0000 0.6839 0.5623 0.2962 1.0000\n Sc Sc6 1.0000 0.3161 0.3449 0.6187 1.0000\n Sc Sc7 1.0000 0.8161 0.8161 0.5000 1.0000\n Sc Sc8 1.0000 0.1839 0.2697 0.8845 1.0000\n Sn Sn1 1.0000 0.5000 0.5638 0.8711 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sn Sn3 1.0000 1.0000 0.2682 0.3096 1.0000\n Sn Sn4 1.0000 0.0000 0.5000 0.7500 1.0000\n Au Au1 1.0000 0.3702 0.3702 0.2159 1.0000\n Au Au2 1.0000 0.6298 0.6298 0.7841 1.0000\n Au Au3 1.0000 0.6298 0.2167 0.4436 1.0000\n Au Au4 1.0000 0.8702 0.1298 0.7159 1.0000\n Au Au5 1.0000 0.8702 0.1298 0.2841 1.0000\n Au Au6 1.0000 0.3702 0.9489 0.8800 1.0000\n Au Au7 1.0000 0.1298 0.8702 0.2841 1.0000\n Au Au8 1.0000 0.1298 0.8702 0.7159 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "925ab756-56ca-4e59-ac3e-bdd07c5a0fc8", "mp_id": "mp-1209206", "action_prompt": "Rotate all surrounding atoms within 2.4417 angstrom of the center atom at index 34 by 219.7367 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbVCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVCuF6\n_chemical_formula_sum 'Rb4 V4 Cu4 F24'\n_cell_volume 558.6411\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0105 0.2500 0.6243 1\n Rb Rb1 1 0.9895 0.7500 0.3757 1\n Rb Rb2 1 0.4895 0.7500 0.1243 1\n Rb Rb3 1 0.5105 0.2500 0.8757 1\n V V4 1 0.0000 0.0000 0.0000 1\n V V5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.5000 1\n Cu Cu8 1 0.2094 0.2500 0.2563 1\n Cu Cu9 1 0.7906 0.7500 0.7437 1\n Cu Cu10 1 0.2906 0.7500 0.7563 1\n Cu Cu11 1 0.7094 0.2500 0.2437 1\n F F12 1 0.2697 0.0502 0.4033 1\n F F13 1 0.7303 0.9498 0.5967 1\n F F14 1 0.2303 0.9498 0.9033 1\n F F15 1 0.7303 0.5502 0.5967 1\n F F16 1 0.7697 0.0502 0.0967 1\n F F17 1 0.2697 0.4498 0.4033 1\n F F18 1 0.7697 0.4498 0.0967 1\n F F19 1 0.2303 0.5502 0.9033 1\n F F20 1 0.5704 0.2500 0.5146 1\n F F21 1 0.4296 0.7500 0.4854 1\n F F22 1 0.9296 0.7500 0.0146 1\n F F23 1 0.0704 0.2500 0.9854 1\n F F24 1 0.1480 0.5089 0.1561 1\n F F25 1 0.8520 0.4911 0.8439 1\n F F26 1 0.3520 0.4911 0.6561 1\n F F27 1 0.8520 0.0089 0.8439 1\n F F28 1 0.6480 0.5089 0.3439 1\n F F29 1 0.1480 0.9911 0.1561 1\n F F30 1 0.6480 0.9911 0.3439 1\n F F31 1 0.3520 0.0089 0.6561 1\n F F32 1 0.4538 0.2500 0.1754 1\n F F33 1 0.5462 0.7500 0.8246 1\n F F34 1 0.0462 0.7500 0.6754 1\n F F35 1 0.9538 0.2500 0.3246 1\n", "output": "data_image0\n_chemical_formula_structural Rb4V4Cu4F24\n_chemical_formula_sum \"Rb4 V4 Cu4 F24\"\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0105 0.2500 0.6243 1.0000\n Rb Rb2 1.0000 0.9895 0.7500 0.3757 1.0000\n Rb Rb3 1.0000 0.4895 0.7500 0.1243 1.0000\n Rb Rb4 1.0000 0.5105 0.2500 0.8757 1.0000\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.0000 1.0000\n V V4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.2094 0.2500 0.2563 1.0000\n Cu Cu2 1.0000 0.4083 0.7500 0.9403 1.0000\n Cu Cu3 1.0000 0.7807 0.7500 0.7174 1.0000\n Cu Cu4 1.0000 0.7094 0.2500 0.2437 1.0000\n F F1 1.0000 0.2697 0.0502 0.4033 1.0000\n F F2 1.0000 0.7303 0.9498 0.5967 1.0000\n F F3 1.0000 0.2303 0.9498 0.9033 1.0000\n F F4 1.0000 0.7303 0.5502 0.5967 1.0000\n F F5 1.0000 0.7697 0.0502 0.0967 1.0000\n F F6 1.0000 0.2697 0.4498 0.4033 1.0000\n F F7 1.0000 0.7697 0.4498 0.0967 1.0000\n F F8 1.0000 0.2303 0.5502 0.9033 1.0000\n F F9 1.0000 0.5704 0.2500 0.5146 1.0000\n F F10 1.0000 0.4296 0.7500 0.4854 1.0000\n F F11 1.0000 0.9296 0.7500 0.0146 1.0000\n F F12 1.0000 0.0704 0.2500 0.9854 1.0000\n F F13 1.0000 0.1480 0.5089 0.1561 1.0000\n F F14 1.0000 0.8520 0.4911 0.8439 1.0000\n F F15 1.0000 0.3520 0.4911 0.6561 1.0000\n F F16 1.0000 0.8520 0.0089 0.8439 1.0000\n F F17 1.0000 0.6480 0.5089 0.3439 1.0000\n F F18 1.0000 0.1480 0.9911 0.1561 1.0000\n F F19 1.0000 0.6480 0.9911 0.3439 1.0000\n F F20 1.0000 0.3520 0.0089 0.6561 1.0000\n F F21 1.0000 0.4538 0.2500 0.1754 1.0000\n F F22 1.0000 0.5462 0.7500 0.8246 1.0000\n F F23 1.0000 0.0462 0.7500 0.6754 1.0000\n F F24 1.0000 0.9538 0.2500 0.3246 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c0832cf6-8fb5-4ace-9738-305588c824f5", "mp_id": "mp-1209348", "action_prompt": "Rotate all surrounding atoms within 3.6644 angstrom of the center atom at index 12 by 99.6628 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb5(TmI4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5(TmI4)3\n_chemical_formula_sum 'Rb5 Tm3 I12'\n_cell_volume 905.5528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3333 0.6667 0.0000 1\n Rb Rb1 1 0.6667 0.3333 0.0000 1\n Rb Rb2 1 0.7177 0.0000 0.0000 1\n Rb Rb3 1 0.0000 0.7177 0.0000 1\n Rb Rb4 1 0.2823 0.2823 0.0000 1\n Tm Tm5 1 0.3222 0.0000 0.5000 1\n Tm Tm6 1 0.0000 0.3222 0.5000 1\n Tm Tm7 1 0.6778 0.6778 0.5000 1\n I I8 1 0.1852 0.0000 0.0000 1\n I I9 1 0.0000 0.1852 0.0000 1\n I I10 1 0.8148 0.8148 0.0000 1\n I I11 1 0.4573 0.0000 0.0000 1\n I I12 1 0.0000 0.4573 0.0000 1\n I I13 1 0.5427 0.5427 0.0000 1\n I I14 1 0.2333 0.4412 0.5000 1\n I I15 1 0.5588 0.7921 0.5000 1\n I I16 1 0.4412 0.2333 0.5000 1\n I I17 1 0.2079 0.7667 0.5000 1\n I I18 1 0.7921 0.5588 0.5000 1\n I I19 1 0.7667 0.2079 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Rb5Tm3I12\n_chemical_formula_sum \"Rb5 Tm3 I12\"\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3333 0.6667 0.0000 1.0000\n Rb Rb2 1.0000 0.6667 0.3333 0.0000 1.0000\n Rb Rb3 1.0000 0.7177 0.0000 0.0000 1.0000\n Rb Rb4 1.0000 1.0000 0.7177 0.0000 1.0000\n Rb Rb5 1.0000 0.2823 0.2823 0.0000 1.0000\n Tm Tm1 1.0000 0.3222 0.0000 0.5000 1.0000\n Tm Tm2 1.0000 0.9924 0.3069 0.5366 1.0000\n Tm Tm3 1.0000 0.6778 0.6778 0.5000 1.0000\n I I1 1.0000 0.1852 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.1852 0.0000 1.0000\n I I3 1.0000 0.8148 0.8148 0.0000 1.0000\n I I4 1.0000 0.4573 0.0000 0.0000 1.0000\n I I5 1.0000 0.0000 0.4573 0.0000 1.0000\n I I6 1.0000 0.5427 0.5427 0.0000 1.0000\n I I7 1.0000 0.2333 0.4412 0.5000 1.0000\n I I8 1.0000 0.5588 0.7921 0.5000 1.0000\n I I9 1.0000 0.4412 0.2333 0.5000 1.0000\n I I10 1.0000 0.2079 0.7667 0.5000 1.0000\n I I11 1.0000 0.7921 0.5588 0.5000 1.0000\n I I12 1.0000 0.7667 0.2079 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ee62abb8-8cf5-4385-9444-3724fd06eaf0", "mp_id": "mp-1209483", "action_prompt": "Rotate all surrounding atoms within 3.0677 angstrom of the center atom at index 8 by 119.7283 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2LaNb2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LaNb2ClO7\n_chemical_formula_sum 'Rb2 La1 Nb2 Cl1 O7'\n_cell_volume 234.4234\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.3664 1\n Rb Rb1 1 0.5000 0.5000 0.6336 1\n La La2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.1529 1\n Nb Nb4 1 0.0000 0.0000 0.8471 1\n Cl Cl5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.1240 1\n O O7 1 0.0000 0.5000 0.8760 1\n O O8 1 0.5000 0.0000 0.1240 1\n O O9 1 0.5000 0.0000 0.8760 1\n O O10 1 0.0000 0.0000 0.2720 1\n O O11 1 0.0000 0.0000 0.7280 1\n O O12 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Rb2LaNb2ClO7\n_chemical_formula_sum \"Rb2 La1 Nb2 Cl1 O7\"\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.3664 1.0000\n Rb Rb2 1.0000 0.5000 0.5000 0.6336 1.0000\n La La1 1.0000 0.5000 0.1684 0.2979 1.0000\n Nb Nb1 1.0000 0.0000 0.9031 0.1097 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.8471 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.7521 0.2364 1.0000\n O O2 1.0000 0.0000 0.5000 0.8760 1.0000\n O O3 1.0000 0.5000 0.0000 0.1240 1.0000\n O O4 1.0000 0.5000 0.0000 0.8760 1.0000\n O O5 1.0000 0.0000 0.5033 0.0507 1.0000\n O O6 1.0000 0.0000 0.0000 0.7280 1.0000\n O O7 1.0000 0.0000 0.4163 0.1856 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "30b14669-3a35-43ef-8d71-6ff75001d873", "mp_id": "mp-1209534", "action_prompt": "Rotate all surrounding atoms within 3.7834 angstrom of the center atom at index 9 by 221.0559 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3Sm2(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Sm2(BO3)4\n_chemical_formula_sum 'Sr12 Sm8 B16 O48'\n_cell_volume 1082.4465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0286 0.3295 0.4583 1\n Sr Sr1 1 0.9714 0.6705 0.9583 1\n Sr Sr2 1 0.5286 0.1705 0.4583 1\n Sr Sr3 1 0.4714 0.8295 0.9583 1\n Sr Sr4 1 0.1796 0.8480 0.4136 1\n Sr Sr5 1 0.8204 0.1520 0.9136 1\n Sr Sr6 1 0.6796 0.6520 0.4136 1\n Sr Sr7 1 0.3204 0.3480 0.9136 1\n Sr Sr8 1 0.3129 0.3508 0.6644 1\n Sr Sr9 1 0.6871 0.6492 0.1644 1\n Sr Sr10 1 0.8129 0.1492 0.6644 1\n Sr Sr11 1 0.1871 0.8508 0.1644 1\n Sm Sm12 1 0.3181 0.4652 0.2902 1\n Sm Sm13 1 0.6819 0.5348 0.7902 1\n Sm Sm14 1 0.8181 0.0348 0.2902 1\n Sm Sm15 1 0.1819 0.9652 0.7902 1\n Sm Sm16 1 0.0308 0.3295 0.1199 1\n Sm Sm17 1 0.9692 0.6705 0.6199 1\n Sm Sm18 1 0.5308 0.1705 0.1199 1\n Sm Sm19 1 0.4692 0.8295 0.6199 1\n B B20 1 0.1705 0.0611 0.9979 1\n B B21 1 0.8295 0.9389 0.4979 1\n B B22 1 0.6705 0.4389 0.9979 1\n B B23 1 0.3295 0.5611 0.4979 1\n B B24 1 0.0082 0.3726 0.7869 1\n B B25 1 0.9918 0.6274 0.2869 1\n B B26 1 0.5082 0.1274 0.7869 1\n B B27 1 0.4918 0.8726 0.2869 1\n B B28 1 0.1608 0.0447 0.5846 1\n B B29 1 0.8392 0.9553 0.0846 1\n B B30 1 0.6608 0.4553 0.5846 1\n B B31 1 0.3392 0.5447 0.0846 1\n B B32 1 0.2169 0.1461 0.2874 1\n B B33 1 0.7831 0.8539 0.7874 1\n B B34 1 0.7169 0.3539 0.2874 1\n B B35 1 0.2831 0.6461 0.7874 1\n O O36 1 0.2456 0.2203 0.2140 1\n O O37 1 0.7544 0.7797 0.7140 1\n O O38 1 0.7456 0.2797 0.2140 1\n O O39 1 0.2544 0.7203 0.7140 1\n O O40 1 0.0929 0.1904 0.5844 1\n O O41 1 0.9071 0.8096 0.0844 1\n O O42 1 0.5929 0.3096 0.5844 1\n O O43 1 0.4071 0.6904 0.0844 1\n O O44 1 0.0927 0.2055 0.0005 1\n O O45 1 0.9073 0.7945 0.5005 1\n O O46 1 0.5927 0.2945 0.0005 1\n O O47 1 0.4073 0.7055 0.5005 1\n O O48 1 0.1318 0.0084 0.2907 1\n O O49 1 0.8682 0.9916 0.7907 1\n O O50 1 0.6318 0.4916 0.2907 1\n O O51 1 0.3682 0.5084 0.7907 1\n O O52 1 0.1987 0.5030 0.0339 1\n O O53 1 0.8013 0.4970 0.5339 1\n O O54 1 0.6987 0.9970 0.0339 1\n O O55 1 0.3013 0.0030 0.5339 1\n O O56 1 0.1109 0.2411 0.7842 1\n O O57 1 0.8891 0.7589 0.2842 1\n O O58 1 0.6109 0.2589 0.7842 1\n O O59 1 0.3891 0.7411 0.2842 1\n O O60 1 0.0471 0.5520 0.2158 1\n O O61 1 0.9529 0.4480 0.7158 1\n O O62 1 0.5471 0.9480 0.2158 1\n O O63 1 0.4529 0.0520 0.7158 1\n O O64 1 0.2679 0.2242 0.3559 1\n O O65 1 0.7321 0.7758 0.8559 1\n O O66 1 0.7679 0.2758 0.3559 1\n O O67 1 0.2321 0.7242 0.8559 1\n O O68 1 0.3837 0.4622 0.4380 1\n O O69 1 0.6163 0.5378 0.9380 1\n O O70 1 0.8837 0.0378 0.4380 1\n O O71 1 0.1163 0.9622 0.9380 1\n O O72 1 0.4046 0.4374 0.1398 1\n O O73 1 0.5954 0.5626 0.6398 1\n O O74 1 0.9046 0.0626 0.1398 1\n O O75 1 0.0954 0.9374 0.6398 1\n O O76 1 0.3054 0.0262 0.0531 1\n O O77 1 0.6946 0.9738 0.5531 1\n O O78 1 0.8054 0.4738 0.0531 1\n O O79 1 0.1946 0.5262 0.5531 1\n O O80 1 0.0574 0.5709 0.3594 1\n O O81 1 0.9426 0.4291 0.8594 1\n O O82 1 0.5574 0.9291 0.3594 1\n O O83 1 0.4426 0.0709 0.8594 1\n", "output": "data_image0\n_chemical_formula_structural Sr12Sm8B16O48\n_chemical_formula_sum \"Sr12 Sm8 B16 O48\"\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0286 0.3295 0.4583 1.0000\n Sr Sr2 1.0000 0.9714 0.6705 0.9583 1.0000\n Sr Sr3 1.0000 0.5286 0.1705 0.4583 1.0000\n Sr Sr4 1.0000 0.4714 0.8295 0.9583 1.0000\n Sr Sr5 1.0000 0.1796 0.8480 0.4136 1.0000\n Sr Sr6 1.0000 0.8204 0.1520 0.9136 1.0000\n Sr Sr7 1.0000 0.6796 0.6520 0.4136 1.0000\n Sr Sr8 1.0000 0.3204 0.3480 0.9136 1.0000\n Sr Sr9 1.0000 0.3129 0.3508 0.6644 1.0000\n Sr Sr10 1.0000 0.6871 0.6492 0.1644 1.0000\n Sr Sr11 1.0000 0.8129 0.1492 0.6644 1.0000\n Sr Sr12 1.0000 0.1871 0.8508 0.1644 1.0000\n Sm Sm1 1.0000 0.3181 0.4652 0.2902 1.0000\n Sm Sm2 1.0000 0.6819 0.5348 0.7902 1.0000\n Sm Sm3 1.0000 0.8181 0.0348 0.2902 1.0000\n Sm Sm4 1.0000 0.1819 0.9652 0.7902 1.0000\n Sm Sm5 1.0000 0.0308 0.3295 0.1199 1.0000\n Sm Sm6 1.0000 0.9692 0.6705 0.6199 1.0000\n Sm Sm7 1.0000 0.5308 0.1705 0.1199 1.0000\n Sm Sm8 1.0000 0.4692 0.8295 0.6199 1.0000\n B B1 1.0000 0.1705 0.0611 0.9979 1.0000\n B B2 1.0000 0.8295 0.9389 0.4979 1.0000\n B B3 1.0000 0.5357 0.8169 0.9979 1.0000\n B B4 1.0000 0.3295 0.5611 0.4979 1.0000\n B B5 1.0000 0.0082 0.3726 0.7869 1.0000\n B B6 1.0000 0.4402 0.4969 0.2869 1.0000\n B B7 1.0000 0.5082 0.1274 0.7869 1.0000\n B B8 1.0000 0.0082 0.5889 0.2869 1.0000\n B B9 1.0000 0.1608 0.0447 0.5846 1.0000\n B B10 1.0000 0.8107 0.3342 0.0846 1.0000\n B B11 1.0000 0.6608 0.4553 0.5846 1.0000\n B B12 1.0000 0.8680 0.9207 0.0846 1.0000\n B B13 1.0000 0.2169 0.1461 0.2874 1.0000\n B B14 1.0000 0.7831 0.8539 0.7874 1.0000\n B B15 1.0000 0.4346 0.8554 0.2874 1.0000\n B B16 1.0000 0.2831 0.6461 0.7874 1.0000\n O O1 1.0000 0.2456 0.2203 0.2140 1.0000\n O O2 1.0000 0.7544 0.7797 0.7140 1.0000\n O O3 1.0000 0.3551 0.8954 0.2140 1.0000\n O O4 1.0000 0.2544 0.7203 0.7140 1.0000\n O O5 1.0000 0.0929 0.1904 0.5844 1.0000\n O O6 1.0000 0.6461 0.4064 0.0844 1.0000\n O O7 1.0000 0.5929 0.3096 0.5844 1.0000\n O O8 1.0000 0.9302 0.7733 0.0844 1.0000\n O O9 1.0000 0.0927 0.2055 0.0005 1.0000\n O O10 1.0000 0.9073 0.7945 0.5005 1.0000\n O O11 1.0000 0.5927 0.2945 0.0005 1.0000\n O O12 1.0000 0.4073 0.7055 0.5005 1.0000\n O O13 1.0000 0.1318 0.0084 0.2907 1.0000\n O O14 1.0000 0.8682 0.9916 0.7907 1.0000\n O O15 1.0000 0.6059 0.7987 0.2907 1.0000\n O O16 1.0000 0.3682 0.5084 0.7907 1.0000\n O O17 1.0000 0.1987 0.5030 0.0339 1.0000\n O O18 1.0000 0.8013 0.4970 0.5339 1.0000\n O O19 1.0000 0.9492 0.3805 0.0339 1.0000\n O O20 1.0000 0.3013 0.0030 0.5339 1.0000\n O O21 1.0000 0.1109 0.2411 0.7842 1.0000\n O O22 1.0000 0.6201 0.4546 0.2842 1.0000\n O O23 1.0000 0.6109 0.2589 0.7842 1.0000\n O O24 1.0000 0.9833 0.7450 0.2842 1.0000\n O O25 1.0000 0.0939 0.0770 0.2158 1.0000\n O O26 1.0000 0.9529 0.4480 0.7158 1.0000\n O O27 1.0000 0.0253 0.5014 0.2158 1.0000\n O O28 1.0000 0.4529 0.0520 0.7158 1.0000\n O O29 1.0000 0.2679 0.2242 0.3559 1.0000\n O O30 1.0000 0.7321 0.7758 0.8559 1.0000\n O O31 1.0000 0.7679 0.2758 0.3559 1.0000\n O O32 1.0000 0.2321 0.7242 0.8559 1.0000\n O O33 1.0000 0.3837 0.4622 0.4380 1.0000\n O O34 1.0000 0.6163 0.5378 0.9380 1.0000\n O O35 1.0000 0.8837 0.0378 0.4380 1.0000\n O O36 1.0000 0.1163 0.9622 0.9380 1.0000\n O O37 1.0000 0.7351 0.9654 0.1398 1.0000\n O O38 1.0000 0.5954 0.5626 0.6398 1.0000\n O O39 1.0000 0.9046 0.0626 0.1398 1.0000\n O O40 1.0000 0.0954 0.9374 0.6398 1.0000\n O O41 1.0000 0.3054 0.0262 0.0531 1.0000\n O O42 1.0000 0.6946 0.9738 0.5531 1.0000\n O O43 1.0000 0.4612 0.7160 0.0531 1.0000\n O O44 1.0000 0.1946 0.5262 0.5531 1.0000\n O O45 1.0000 0.0574 0.5709 0.3594 1.0000\n O O46 1.0000 0.9426 0.4291 0.8594 1.0000\n O O47 1.0000 0.5574 0.9291 0.3594 1.0000\n O O48 1.0000 0.4426 0.0709 0.8594 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e92ecc4f-b69d-4d7e-8d4b-8d5bd03a5119", "mp_id": "mp-1209695", "action_prompt": "Rotate all surrounding atoms within 3.4409 angstrom of the center atom at index 21 by 209.0114 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm23Mg4Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm23Mg4Ni7\n_chemical_formula_sum 'Sm46 Mg8 Ni14'\n_cell_volume 1895.9656\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.2076 0.4151 0.7191 1\n Sm Sm1 1 0.2076 0.7924 0.7191 1\n Sm Sm2 1 0.7924 0.5849 0.2191 1\n Sm Sm3 1 0.5849 0.7924 0.7191 1\n Sm Sm4 1 0.7924 0.2076 0.2191 1\n Sm Sm5 1 0.4151 0.2076 0.2191 1\n Sm Sm6 1 0.7921 0.5843 0.9478 1\n Sm Sm7 1 0.7921 0.2079 0.9478 1\n Sm Sm8 1 0.2079 0.4157 0.4478 1\n Sm Sm9 1 0.4157 0.2079 0.9478 1\n Sm Sm10 1 0.2079 0.7921 0.4478 1\n Sm Sm11 1 0.5843 0.7921 0.4478 1\n Sm Sm12 1 0.2112 0.4225 0.9910 1\n Sm Sm13 1 0.2112 0.7888 0.9910 1\n Sm Sm14 1 0.7888 0.5775 0.4910 1\n Sm Sm15 1 0.5775 0.7888 0.9910 1\n Sm Sm16 1 0.7888 0.2112 0.4910 1\n Sm Sm17 1 0.4225 0.2112 0.4910 1\n Sm Sm18 1 0.8713 0.7426 0.6339 1\n Sm Sm19 1 0.8713 0.1287 0.6339 1\n Sm Sm20 1 0.1287 0.2574 0.1339 1\n Sm Sm21 1 0.2574 0.1287 0.6339 1\n Sm Sm22 1 0.1287 0.8713 0.1339 1\n Sm Sm23 1 0.7426 0.8713 0.1339 1\n Sm Sm24 1 0.4573 0.9146 0.8562 1\n Sm Sm25 1 0.4573 0.5427 0.8562 1\n Sm Sm26 1 0.5427 0.0854 0.3562 1\n Sm Sm27 1 0.0854 0.5427 0.8562 1\n Sm Sm28 1 0.5427 0.4573 0.3562 1\n Sm Sm29 1 0.9146 0.4573 0.3562 1\n Sm Sm30 1 0.0000 0.0000 0.0005 1\n Sm Sm31 1 0.0000 0.0000 0.5005 1\n Sm Sm32 1 0.4604 0.9208 0.5854 1\n Sm Sm33 1 0.4604 0.5396 0.5854 1\n Sm Sm34 1 0.5396 0.0792 0.0854 1\n Sm Sm35 1 0.0792 0.5396 0.5854 1\n Sm Sm36 1 0.5396 0.4604 0.0854 1\n Sm Sm37 1 0.9208 0.4604 0.0854 1\n Sm Sm38 1 0.7950 0.5901 0.7818 1\n Sm Sm39 1 0.7950 0.2050 0.7818 1\n Sm Sm40 1 0.2050 0.4099 0.2818 1\n Sm Sm41 1 0.4099 0.2050 0.7818 1\n Sm Sm42 1 0.2050 0.7950 0.2818 1\n Sm Sm43 1 0.5901 0.7950 0.2818 1\n Sm Sm44 1 0.6667 0.3333 0.6447 1\n Sm Sm45 1 0.3333 0.6667 0.1447 1\n Mg Mg46 1 0.0000 0.0000 0.7499 1\n Mg Mg47 1 0.0000 0.0000 0.2499 1\n Mg Mg48 1 0.1058 0.2116 0.8630 1\n Mg Mg49 1 0.1058 0.8942 0.8630 1\n Mg Mg50 1 0.8942 0.7884 0.3630 1\n Mg Mg51 1 0.7884 0.8942 0.8630 1\n Mg Mg52 1 0.8942 0.1058 0.3630 1\n Mg Mg53 1 0.2116 0.1058 0.3630 1\n Ni Ni54 1 0.5212 0.0425 0.7100 1\n Ni Ni55 1 0.5212 0.4788 0.7100 1\n Ni Ni56 1 0.4788 0.9575 0.2100 1\n Ni Ni57 1 0.9575 0.4788 0.7100 1\n Ni Ni58 1 0.4788 0.5212 0.2100 1\n Ni Ni59 1 0.0425 0.5212 0.2100 1\n Ni Ni60 1 0.6667 0.3333 0.8634 1\n Ni Ni61 1 0.3333 0.6667 0.3634 1\n Ni Ni62 1 0.1433 0.2866 0.5645 1\n Ni Ni63 1 0.1433 0.8567 0.5645 1\n Ni Ni64 1 0.8567 0.7134 0.0645 1\n Ni Ni65 1 0.7134 0.8567 0.5645 1\n Ni Ni66 1 0.8567 0.1433 0.0645 1\n Ni Ni67 1 0.2866 0.1433 0.0645 1\n", "output": "data_image0\n_chemical_formula_structural Sm46Mg8Ni14\n_chemical_formula_sum \"Sm46 Mg8 Ni14\"\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.2076 0.4151 0.7191 1.0000\n Sm Sm2 1.0000 0.2076 0.7924 0.7191 1.0000\n Sm Sm3 1.0000 0.7924 0.5849 0.2191 1.0000\n Sm Sm4 1.0000 0.5849 0.7924 0.7191 1.0000\n Sm Sm5 1.0000 0.7924 0.2076 0.2191 1.0000\n Sm Sm6 1.0000 0.4151 0.2076 0.2191 1.0000\n Sm Sm7 1.0000 0.7921 0.5843 0.9478 1.0000\n Sm Sm8 1.0000 0.7921 0.2079 0.9478 1.0000\n Sm Sm9 1.0000 0.2079 0.4157 0.4478 1.0000\n Sm Sm10 1.0000 0.4157 0.2079 0.9478 1.0000\n Sm Sm11 1.0000 0.2079 0.7921 0.4478 1.0000\n Sm Sm12 1.0000 0.5843 0.7921 0.4478 1.0000\n Sm Sm13 1.0000 0.2112 0.4225 0.9910 1.0000\n Sm Sm14 1.0000 0.2112 0.7888 0.9910 1.0000\n Sm Sm15 1.0000 0.7888 0.5775 0.4910 1.0000\n Sm Sm16 1.0000 0.5775 0.7888 0.9910 1.0000\n Sm Sm17 1.0000 0.7888 0.2112 0.4910 1.0000\n Sm Sm18 1.0000 0.4225 0.2112 0.4910 1.0000\n Sm Sm19 1.0000 0.8713 0.7426 0.6339 1.0000\n Sm Sm20 1.0000 0.8713 0.1287 0.6339 1.0000\n Sm Sm21 1.0000 0.1287 0.2574 0.1339 1.0000\n Sm Sm22 1.0000 0.2574 0.1287 0.6339 1.0000\n Sm Sm23 1.0000 0.1287 0.8713 0.1339 1.0000\n Sm Sm24 1.0000 0.7426 0.8713 0.1339 1.0000\n Sm Sm25 1.0000 0.4573 0.9146 0.8562 1.0000\n Sm Sm26 1.0000 0.4573 0.5427 0.8562 1.0000\n Sm Sm27 1.0000 0.5427 0.0854 0.3562 1.0000\n Sm Sm28 1.0000 0.0854 0.5427 0.8562 1.0000\n Sm Sm29 1.0000 0.5427 0.4573 0.3562 1.0000\n Sm Sm30 1.0000 0.9146 0.4573 0.3562 1.0000\n Sm Sm31 1.0000 0.0000 0.0000 0.0005 1.0000\n Sm Sm32 1.0000 0.0000 0.0000 0.5005 1.0000\n Sm Sm33 1.0000 0.4604 0.9208 0.5854 1.0000\n Sm Sm34 1.0000 0.4604 0.5396 0.5854 1.0000\n Sm Sm35 1.0000 0.5396 0.0792 0.0854 1.0000\n Sm Sm36 1.0000 0.0792 0.5396 0.5854 1.0000\n Sm Sm37 1.0000 0.5396 0.4604 0.0854 1.0000\n Sm Sm38 1.0000 0.9208 0.4604 0.0854 1.0000\n Sm Sm39 1.0000 0.7950 0.5901 0.7818 1.0000\n Sm Sm40 1.0000 0.7950 0.2050 0.7818 1.0000\n Sm Sm41 1.0000 0.2050 0.4099 0.2818 1.0000\n Sm Sm42 1.0000 0.4099 0.2050 0.7818 1.0000\n Sm Sm43 1.0000 0.2050 0.7950 0.2818 1.0000\n Sm Sm44 1.0000 0.5901 0.7950 0.2818 1.0000\n Sm Sm45 1.0000 0.6667 0.3333 0.6447 1.0000\n Sm Sm46 1.0000 0.3333 0.6667 0.1447 1.0000\n Mg Mg1 1.0000 0.4892 0.0000 0.5739 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.2499 1.0000\n Mg Mg3 1.0000 0.1058 0.2116 0.8630 1.0000\n Mg Mg4 1.0000 0.1058 0.8942 0.8630 1.0000\n Mg Mg5 1.0000 0.8942 0.7884 0.3630 1.0000\n Mg Mg6 1.0000 0.7884 0.8942 0.8630 1.0000\n Mg Mg7 1.0000 0.8942 0.1058 0.3630 1.0000\n Mg Mg8 1.0000 0.2116 0.1058 0.3630 1.0000\n Ni Ni1 1.0000 0.5212 0.0425 0.7100 1.0000\n Ni Ni2 1.0000 0.5212 0.4788 0.7100 1.0000\n Ni Ni3 1.0000 0.4788 0.9575 0.2100 1.0000\n Ni Ni4 1.0000 0.9575 0.4788 0.7100 1.0000\n Ni Ni5 1.0000 0.4788 0.5212 0.2100 1.0000\n Ni Ni6 1.0000 0.0425 0.5212 0.2100 1.0000\n Ni Ni7 1.0000 0.6667 0.3333 0.8634 1.0000\n Ni Ni8 1.0000 0.3333 0.6667 0.3634 1.0000\n Ni Ni9 1.0000 0.4289 0.2866 0.7361 1.0000\n Ni Ni10 1.0000 0.9632 0.8567 0.7971 1.0000\n Ni Ni11 1.0000 0.8567 0.7134 0.0645 1.0000\n Ni Ni12 1.0000 0.7134 0.8567 0.5645 1.0000\n Ni Ni13 1.0000 0.8567 0.1433 0.0645 1.0000\n Ni Ni14 1.0000 0.2866 0.1433 0.0645 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "28b95c55-55f6-4fc4-a46d-e4aa2f87ccd1", "mp_id": "mp-1210015", "action_prompt": "Rotate all surrounding atoms within 2.7200 angstrom of the center atom at index 9 by 210.9444 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiPt(CN)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPt(CN)6\n_chemical_formula_sum 'Ni1 Pt1 C6 N6'\n_cell_volume 284.7791\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 0.5000 0.5000 1\n Pt Pt1 1 0.0000 0.0000 0.0000 1\n C C2 1 0.8067 0.1933 0.1933 1\n C C3 1 0.1933 0.8067 0.8067 1\n C C4 1 0.1933 0.8067 0.1933 1\n C C5 1 0.8067 0.1933 0.8067 1\n C C6 1 0.1933 0.1933 0.8067 1\n C C7 1 0.8067 0.8067 0.1933 1\n N N8 1 0.6954 0.3046 0.3046 1\n N N9 1 0.3046 0.6954 0.6954 1\n N N10 1 0.3046 0.6954 0.3046 1\n N N11 1 0.6954 0.3046 0.6954 1\n N N12 1 0.3046 0.3046 0.6954 1\n N N13 1 0.6954 0.6954 0.3046 1\n", "output": "data_image0\n_chemical_formula_structural NiPtC6N6\n_chemical_formula_sum \"Ni1 Pt1 C6 N6\"\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.1370 0.7209 0.0051 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.8067 0.1933 0.1933 1.0000\n C C2 1.0000 0.4001 0.6809 0.5189 1.0000\n C C3 1.0000 0.1933 0.8067 0.1933 1.0000\n C C4 1.0000 0.8067 0.1933 0.8067 1.0000\n C C5 1.0000 0.1933 0.1933 0.8067 1.0000\n C C6 1.0000 0.8067 0.8067 0.1933 1.0000\n N N1 1.0000 0.6954 0.3046 0.3046 1.0000\n N N2 1.0000 0.3046 0.6954 0.6954 1.0000\n N N3 1.0000 0.3046 0.6954 0.3046 1.0000\n N N4 1.0000 0.6954 0.3046 0.6954 1.0000\n N N5 1.0000 0.3046 0.3046 0.6954 1.0000\n N N6 1.0000 0.6954 0.6954 0.3046 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "957ed0c9-9f06-443d-ae16-533a6794324b", "mp_id": "mp-1210035", "action_prompt": "Rotate all surrounding atoms within 3.6615 angstrom of the center atom at index 7 by 117.2422 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd2CoRuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2CoRuO6\n_chemical_formula_sum 'Nd4 Co2 Ru2 O12'\n_cell_volume 247.7706\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.4333 0.2298 0.7493 1\n Nd Nd1 1 0.5667 0.7702 0.2507 1\n Nd Nd2 1 0.9333 0.7702 0.7507 1\n Nd Nd3 1 0.0667 0.2298 0.2493 1\n Co Co4 1 0.0000 0.5000 0.5000 1\n Co Co5 1 0.5000 0.5000 0.0000 1\n Ru Ru6 1 0.0000 0.0000 0.0000 1\n Ru Ru7 1 0.5000 0.0000 0.5000 1\n O O8 1 0.1959 0.7478 0.9508 1\n O O9 1 0.8041 0.2522 0.0492 1\n O O10 1 0.6959 0.2522 0.5492 1\n O O11 1 0.3041 0.7478 0.4508 1\n O O12 1 0.7054 0.8654 0.9447 1\n O O13 1 0.2946 0.1346 0.0553 1\n O O14 1 0.2054 0.1346 0.5553 1\n O O15 1 0.7946 0.8654 0.4447 1\n O O16 1 0.0327 0.3478 0.7533 1\n O O17 1 0.9673 0.6522 0.2467 1\n O O18 1 0.5327 0.6522 0.7467 1\n O O19 1 0.4673 0.3478 0.2533 1\n", "output": "data_image0\n_chemical_formula_structural Nd4Co2Ru2O12\n_chemical_formula_sum \"Nd4 Co2 Ru2 O12\"\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.9288 0.5952 0.7493 1.0000\n Nd Nd2 1.0000 0.9031 0.9471 0.2507 1.0000\n Nd Nd3 1.0000 0.1507 0.8707 0.7507 1.0000\n Nd Nd4 1.0000 0.6813 0.6715 0.2493 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ru Ru2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1959 0.7478 0.9508 1.0000\n O O2 1.0000 0.8041 0.2522 0.0492 1.0000\n O O3 1.0000 0.6610 0.6269 0.5492 1.0000\n O O4 1.0000 0.1710 0.9154 0.4508 1.0000\n O O5 1.0000 0.7054 0.8654 0.9447 1.0000\n O O6 1.0000 0.2946 0.1346 0.0553 1.0000\n O O7 1.0000 0.7927 0.1378 0.5553 1.0000\n O O8 1.0000 0.0392 0.4044 0.4447 1.0000\n O O9 1.0000 0.0327 0.3478 0.7533 1.0000\n O O10 1.0000 0.9673 0.6522 0.2467 1.0000\n O O11 1.0000 0.2326 0.3112 0.7467 1.0000\n O O12 1.0000 0.5994 0.2311 0.2533 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6e12ba16-6cad-4380-bce7-9f1b4d698635", "mp_id": "mp-1210161", "action_prompt": "Rotate all surrounding atoms within 2.4083 angstrom of the center atom at index 9 by 205.4015 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaSc(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSc(WO4)2\n_chemical_formula_sum 'Na2 Sc2 W4 O16'\n_cell_volume 308.5997\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.6705 0.5000 1\n Na Na1 1 0.2500 0.3295 0.5000 1\n Sc Sc2 1 0.7500 0.6719 0.0000 1\n Sc Sc3 1 0.2500 0.3281 0.0000 1\n W W4 1 0.2475 0.8289 0.7612 1\n W W5 1 0.7525 0.1711 0.2388 1\n W W6 1 0.2525 0.8289 0.2388 1\n W W7 1 0.7475 0.1711 0.7612 1\n O O8 1 0.6203 0.3686 0.6452 1\n O O9 1 0.3797 0.6314 0.3548 1\n O O10 1 0.8797 0.3686 0.3548 1\n O O11 1 0.1203 0.6314 0.6452 1\n O O12 1 0.5604 0.9025 0.6711 1\n O O13 1 0.4396 0.0975 0.3289 1\n O O14 1 0.9396 0.9025 0.3289 1\n O O15 1 0.0604 0.0975 0.6711 1\n O O16 1 0.9383 0.8830 0.8714 1\n O O17 1 0.0617 0.1170 0.1286 1\n O O18 1 0.5617 0.8830 0.1286 1\n O O19 1 0.4383 0.1170 0.8714 1\n O O20 1 0.9001 0.3715 0.8893 1\n O O21 1 0.0999 0.6285 0.1107 1\n O O22 1 0.5999 0.3715 0.1107 1\n O O23 1 0.4001 0.6285 0.8893 1\n", "output": "data_image0\n_chemical_formula_structural Na2Sc2W4O16\n_chemical_formula_sum \"Na2 Sc2 W4 O16\"\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0399 0.7326 0.5000 1.0000\n Na Na2 1.0000 0.2500 0.3295 0.5000 1.0000\n Sc Sc1 1.0000 0.7500 0.6719 0.0000 1.0000\n Sc Sc2 1.0000 0.2500 0.3281 0.0000 1.0000\n W W1 1.0000 0.2475 0.8289 0.7612 1.0000\n W W2 1.0000 0.7525 0.1711 0.2388 1.0000\n W W3 1.0000 0.3871 0.4073 0.2388 1.0000\n W W4 1.0000 0.7475 0.1711 0.7612 1.0000\n O O1 1.0000 0.6203 0.3686 0.6452 1.0000\n O O2 1.0000 0.3797 0.6314 0.3548 1.0000\n O O3 1.0000 0.8797 0.3686 0.3548 1.0000\n O O4 1.0000 0.1203 0.6314 0.6452 1.0000\n O O5 1.0000 0.5604 0.9025 0.6711 1.0000\n O O6 1.0000 0.4396 0.0975 0.3289 1.0000\n O O7 1.0000 0.9396 0.9025 0.3289 1.0000\n O O8 1.0000 0.0604 0.0975 0.6711 1.0000\n O O9 1.0000 0.9383 0.8830 0.8714 1.0000\n O O10 1.0000 0.0617 0.1170 0.1286 1.0000\n O O11 1.0000 0.5617 0.8830 0.1286 1.0000\n O O12 1.0000 0.4383 0.1170 0.8714 1.0000\n O O13 1.0000 0.9001 0.3715 0.8893 1.0000\n O O14 1.0000 0.0999 0.6285 0.1107 1.0000\n O O15 1.0000 0.5999 0.3715 0.1107 1.0000\n O O16 1.0000 0.4001 0.6285 0.8893 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "49eeb1f2-adab-4488-98ec-15ca1e4092de", "mp_id": "mp-1210237", "action_prompt": "Rotate all surrounding atoms within 3.7717 angstrom of the center atom at index 0 by 255.3811 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaEuCu2F8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaEuCu2F8\n_chemical_formula_sum 'Na1 Eu1 Cu2 F8'\n_cell_volume 157.8071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.0000 1\n Eu Eu1 1 0.0000 0.0000 0.0000 1\n Cu Cu2 1 0.7500 0.2500 0.5000 1\n Cu Cu3 1 0.2500 0.7500 0.5000 1\n F F4 1 0.4451 0.2957 0.4920 1\n F F5 1 0.8037 0.9531 0.5080 1\n F F6 1 0.2957 0.8037 0.8506 1\n F F7 1 0.1963 0.7043 0.1494 1\n F F8 1 0.9531 0.4451 0.1494 1\n F F9 1 0.5549 0.0469 0.8506 1\n F F10 1 0.0469 0.1963 0.4920 1\n F F11 1 0.7043 0.5549 0.5080 1\n", "output": "data_image0\n_chemical_formula_structural NaEuCu2F8\n_chemical_formula_sum \"Na1 Eu1 Cu2 F8\"\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.7500 0.2500 0.5000 1.0000\n Cu Cu2 1.0000 0.2500 0.7500 0.5000 1.0000\n F F1 1.0000 0.2875 0.2846 0.4920 1.0000\n F F2 1.0000 0.9550 0.5997 0.5080 1.0000\n F F3 1.0000 0.7907 0.6219 0.8506 1.0000\n F F4 1.0000 0.6976 0.8870 0.1494 1.0000\n F F5 1.0000 0.4518 0.2624 0.1494 1.0000\n F F6 1.0000 0.0352 0.7581 0.8506 1.0000\n F F7 1.0000 0.1798 0.7369 0.4920 1.0000\n F F8 1.0000 0.5529 0.9083 0.5080 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78669028-8548-405d-8ef3-231081ada34f", "mp_id": "mp-1210462", "action_prompt": "Rotate all surrounding atoms within 3.3890 angstrom of the center atom at index 1 by 165.5847 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaHN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHN\n_chemical_formula_sum 'Na8 H8 N8'\n_cell_volume 396.9504\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5760 0.7536 0.5189 1\n Na Na1 1 0.9429 0.7653 0.5189 1\n Na Na2 1 0.2464 0.4240 0.4811 1\n Na Na3 1 0.6740 0.9964 0.9811 1\n Na Na4 1 0.2347 0.0571 0.4811 1\n Na Na5 1 0.3071 0.9847 0.9811 1\n Na Na6 1 0.0036 0.3260 0.0189 1\n Na Na7 1 0.0153 0.6929 0.0189 1\n H H8 1 0.4595 0.6272 0.9021 1\n H H9 1 0.4425 0.2748 0.9021 1\n H H10 1 0.3728 0.5405 0.0979 1\n H H11 1 0.7905 0.1228 0.5979 1\n H H12 1 0.7252 0.5575 0.0979 1\n H H13 1 0.8075 0.4752 0.5979 1\n H H14 1 0.8772 0.2095 0.4021 1\n H H15 1 0.5248 0.1925 0.4021 1\n N N16 1 0.4237 0.7052 0.8252 1\n N N17 1 0.4014 0.1199 0.8252 1\n N N18 1 0.2948 0.5763 0.1748 1\n N N19 1 0.8263 0.0448 0.6748 1\n N N20 1 0.8801 0.5986 0.1748 1\n N N21 1 0.8486 0.6301 0.6748 1\n N N22 1 0.9552 0.1737 0.3252 1\n N N23 1 0.3699 0.1514 0.3252 1\n", "output": "data_image0\n_chemical_formula_structural Na8H8N8\n_chemical_formula_sum \"Na8 H8 N8\"\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3022 0.6853 0.5189 1.0000\n Na Na2 1.0000 0.9429 0.7653 0.5189 1.0000\n Na Na3 1.0000 0.2464 0.4240 0.4811 1.0000\n Na Na4 1.0000 0.6740 0.9964 0.9811 1.0000\n Na Na5 1.0000 0.2347 0.0571 0.4811 1.0000\n Na Na6 1.0000 0.0188 0.7919 0.9811 1.0000\n Na Na7 1.0000 0.0036 0.3260 0.0189 1.0000\n Na Na8 1.0000 0.0153 0.6929 0.0189 1.0000\n H H1 1.0000 0.4595 0.6272 0.9021 1.0000\n H H2 1.0000 0.4425 0.2748 0.9021 1.0000\n H H3 1.0000 0.3728 0.5405 0.0979 1.0000\n H H4 1.0000 0.3387 0.4158 0.5979 1.0000\n H H5 1.0000 0.7389 0.5505 0.0979 1.0000\n H H6 1.0000 0.2345 0.0797 0.5979 1.0000\n H H7 1.0000 0.8772 0.2095 0.4021 1.0000\n H H8 1.0000 0.5248 0.1925 0.4021 1.0000\n N N1 1.0000 0.4237 0.7052 0.8252 1.0000\n N N2 1.0000 0.4014 0.1199 0.8252 1.0000\n N N3 1.0000 0.2948 0.5763 0.1748 1.0000\n N N4 1.0000 0.4087 0.5661 0.6748 1.0000\n N N5 1.0000 0.6635 0.6153 0.1748 1.0000\n N N6 1.0000 0.2413 0.0063 0.6748 1.0000\n N N7 1.0000 0.9552 0.1737 0.3252 1.0000\n N N8 1.0000 0.3699 0.1514 0.3252 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "83d0a222-6acf-4966-a957-1715a22ef0a4", "mp_id": "mp-1210502", "action_prompt": "Rotate all surrounding atoms within 3.1683 angstrom of the center atom at index 7 by 265.6002 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2Mn2Cd(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mn2Cd(PO4)3\n_chemical_formula_sum 'Na4 Mn4 Cd2 P6 O24'\n_cell_volume 481.6918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9814 0.0186 0.2500 1\n Na Na1 1 0.0186 0.9814 0.7500 1\n Na Na2 1 0.5000 0.5000 0.0000 1\n Na Na3 1 0.5000 0.5000 0.5000 1\n Mn Mn4 1 0.3836 0.0645 0.3631 1\n Mn Mn5 1 0.6164 0.9355 0.6369 1\n Mn Mn6 1 0.9355 0.6164 0.1369 1\n Mn Mn7 1 0.0645 0.3836 0.8631 1\n Cd Cd8 1 0.2673 0.7327 0.2500 1\n Cd Cd9 1 0.7327 0.2673 0.7500 1\n P P10 1 0.7176 0.2824 0.2500 1\n P P11 1 0.2824 0.7176 0.7500 1\n P P12 1 0.6562 0.8718 0.1256 1\n P P13 1 0.3438 0.1282 0.8744 1\n P P14 1 0.1282 0.3438 0.3744 1\n P P15 1 0.8718 0.6562 0.6256 1\n O O16 1 0.5440 0.2627 0.2460 1\n O O17 1 0.4560 0.7373 0.7540 1\n O O18 1 0.7373 0.4560 0.2540 1\n O O19 1 0.2627 0.5440 0.7460 1\n O O20 1 0.5367 0.7233 0.1776 1\n O O21 1 0.4633 0.2767 0.8224 1\n O O22 1 0.2767 0.4633 0.3224 1\n O O23 1 0.7233 0.5367 0.6776 1\n O O24 1 0.7444 0.1645 0.4555 1\n O O25 1 0.2556 0.8355 0.5445 1\n O O26 1 0.8355 0.2556 0.0445 1\n O O27 1 0.1645 0.7444 0.9555 1\n O O28 1 0.5978 0.9525 0.3067 1\n O O29 1 0.4022 0.0475 0.6933 1\n O O30 1 0.0475 0.4022 0.1933 1\n O O31 1 0.9525 0.5978 0.8067 1\n O O32 1 0.8273 0.8285 0.1159 1\n O O33 1 0.1727 0.1715 0.8841 1\n O O34 1 0.1715 0.1727 0.3841 1\n O O35 1 0.8285 0.8273 0.6159 1\n O O36 1 0.3279 0.0055 0.1009 1\n O O37 1 0.6721 0.9945 0.8991 1\n O O38 1 0.9945 0.6721 0.3991 1\n O O39 1 0.0055 0.3279 0.6009 1\n", "output": "data_image0\n_chemical_formula_structural Na4Mn4Cd2P6O24\n_chemical_formula_sum \"Na4 Mn4 Cd2 P6 O24\"\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9814 0.0186 0.2500 1.0000\n Na Na2 1.0000 0.0186 0.9814 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.5000 0.0000 1.0000\n Na Na4 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.3836 0.0645 0.3631 1.0000\n Mn Mn2 1.0000 0.6164 0.9355 0.6369 1.0000\n Mn Mn3 1.0000 0.9355 0.6164 0.1369 1.0000\n Mn Mn4 1.0000 0.0645 0.3836 0.8631 1.0000\n Cd Cd1 1.0000 0.2673 0.7327 0.2500 1.0000\n Cd Cd2 1.0000 0.7327 0.2673 0.7500 1.0000\n P P1 1.0000 0.7176 0.2824 0.2500 1.0000\n P P2 1.0000 0.2824 0.7176 0.7500 1.0000\n P P3 1.0000 0.6562 0.8718 0.1256 1.0000\n P P4 1.0000 0.3438 0.1282 0.8744 1.0000\n P P5 1.0000 0.1282 0.3438 0.3744 1.0000\n P P6 1.0000 0.8718 0.6562 0.6256 1.0000\n O O1 1.0000 0.5440 0.2627 0.2460 1.0000\n O O2 1.0000 0.4560 0.7373 0.7540 1.0000\n O O3 1.0000 0.7373 0.4560 0.2540 1.0000\n O O4 1.0000 0.2704 0.3357 0.6816 1.0000\n O O5 1.0000 0.5367 0.7233 0.1776 1.0000\n O O6 1.0000 0.4633 0.2767 0.8224 1.0000\n O O7 1.0000 0.2767 0.4633 0.3224 1.0000\n O O8 1.0000 0.7233 0.5367 0.6776 1.0000\n O O9 1.0000 0.7444 0.1645 0.4555 1.0000\n O O10 1.0000 0.2556 0.8355 0.5445 1.0000\n O O11 1.0000 0.5074 0.7168 0.3905 1.0000\n O O12 1.0000 0.1645 0.7444 0.9555 1.0000\n O O13 1.0000 0.5978 0.9525 0.3067 1.0000\n O O14 1.0000 0.4022 0.0475 0.6933 1.0000\n O O15 1.0000 0.8168 0.8708 0.1172 1.0000\n O O16 1.0000 0.9982 0.3970 0.5787 1.0000\n O O17 1.0000 0.8273 0.8285 0.1159 1.0000\n O O18 1.0000 0.1152 0.3434 0.1594 1.0000\n O O19 1.0000 0.1715 0.1727 0.3841 1.0000\n O O20 1.0000 0.8285 0.8273 0.6159 1.0000\n O O21 1.0000 0.3279 0.0055 0.1009 1.0000\n O O22 1.0000 0.6721 0.9945 0.8991 1.0000\n O O23 1.0000 0.9945 0.6721 0.3991 1.0000\n O O24 1.0000 0.8959 0.1661 0.0532 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b03b5090-526d-42d0-82f4-fe395d369564", "mp_id": "mp-1210518", "action_prompt": "Rotate all surrounding atoms within 2.0644 angstrom of the center atom at index 20 by 106.2408 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3Mg2(MoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mg2(MoO4)3\n_chemical_formula_sum 'Na6 Mg4 Mo6 O24'\n_cell_volume 558.4102\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2357 0.7643 0.2500 1\n Na Na1 1 0.7643 0.2357 0.7500 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Na Na3 1 0.0000 0.0000 0.5000 1\n Na Na4 1 0.5289 0.4711 0.2500 1\n Na Na5 1 0.4711 0.5289 0.7500 1\n Mg Mg6 1 0.5552 0.8703 0.3741 1\n Mg Mg7 1 0.4448 0.1297 0.6259 1\n Mg Mg8 1 0.1297 0.4448 0.1259 1\n Mg Mg9 1 0.8703 0.5552 0.8741 1\n Mo Mo10 1 0.7816 0.2184 0.2500 1\n Mo Mo11 1 0.2184 0.7816 0.7500 1\n Mo Mo12 1 0.3787 0.1597 0.1261 1\n Mo Mo13 1 0.6213 0.8403 0.8739 1\n Mo Mo14 1 0.8403 0.6213 0.3739 1\n Mo Mo15 1 0.1597 0.3787 0.6261 1\n O O16 1 0.4563 0.0976 0.3377 1\n O O17 1 0.5437 0.9024 0.6623 1\n O O18 1 0.9024 0.5437 0.1623 1\n O O19 1 0.0976 0.4563 0.8377 1\n O O20 1 0.5063 0.8499 0.1124 1\n O O21 1 0.4937 0.1501 0.8876 1\n O O22 1 0.1501 0.4937 0.3876 1\n O O23 1 0.8499 0.5063 0.6124 1\n O O24 1 0.2041 0.0365 0.1897 1\n O O25 1 0.7959 0.9635 0.8103 1\n O O26 1 0.9635 0.7959 0.3103 1\n O O27 1 0.0365 0.2041 0.6897 1\n O O28 1 0.7575 0.0209 0.2266 1\n O O29 1 0.2425 0.9791 0.7734 1\n O O30 1 0.9791 0.2425 0.2734 1\n O O31 1 0.0209 0.7575 0.7266 1\n O O32 1 0.6581 0.2629 0.4748 1\n O O33 1 0.3419 0.7371 0.5252 1\n O O34 1 0.7371 0.3419 0.0252 1\n O O35 1 0.2629 0.6581 0.9748 1\n O O36 1 0.6468 0.6611 0.4049 1\n O O37 1 0.3532 0.3389 0.5951 1\n O O38 1 0.3389 0.3532 0.0951 1\n O O39 1 0.6611 0.6468 0.9049 1\n", "output": "data_image0\n_chemical_formula_structural Na6Mg4Mo6O24\n_chemical_formula_sum \"Na6 Mg4 Mo6 O24\"\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2357 0.7643 0.2500 1.0000\n Na Na2 1.0000 0.7643 0.2357 0.7500 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na4 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na5 1.0000 0.5289 0.4711 0.2500 1.0000\n Na Na6 1.0000 0.4711 0.5289 0.7500 1.0000\n Mg Mg1 1.0000 0.5552 0.8703 0.3741 1.0000\n Mg Mg2 1.0000 0.4448 0.1297 0.6259 1.0000\n Mg Mg3 1.0000 0.1297 0.4448 0.1259 1.0000\n Mg Mg4 1.0000 0.8703 0.5552 0.8741 1.0000\n Mo Mo1 1.0000 0.7816 0.2184 0.2500 1.0000\n Mo Mo2 1.0000 0.2184 0.7816 0.7500 1.0000\n Mo Mo3 1.0000 0.3787 0.1597 0.1261 1.0000\n Mo Mo4 1.0000 0.1020 0.1430 0.5365 1.0000\n Mo Mo5 1.0000 0.8403 0.6213 0.3739 1.0000\n Mo Mo6 1.0000 0.1597 0.3787 0.6261 1.0000\n O O1 1.0000 0.4563 0.0976 0.3377 1.0000\n O O2 1.0000 0.5437 0.9024 0.6623 1.0000\n O O3 1.0000 0.9024 0.5437 0.1623 1.0000\n O O4 1.0000 0.0976 0.4563 0.8377 1.0000\n O O5 1.0000 0.5063 0.8499 0.1124 1.0000\n O O6 1.0000 0.4937 0.1501 0.8876 1.0000\n O O7 1.0000 0.1501 0.4937 0.3876 1.0000\n O O8 1.0000 0.8499 0.5063 0.6124 1.0000\n O O9 1.0000 0.2041 0.0365 0.1897 1.0000\n O O10 1.0000 0.7959 0.9635 0.8103 1.0000\n O O11 1.0000 0.9635 0.7959 0.3103 1.0000\n O O12 1.0000 0.0365 0.2041 0.6897 1.0000\n O O13 1.0000 0.7575 0.0209 0.2266 1.0000\n O O14 1.0000 0.2425 0.9791 0.7734 1.0000\n O O15 1.0000 0.9791 0.2425 0.2734 1.0000\n O O16 1.0000 0.0209 0.7575 0.7266 1.0000\n O O17 1.0000 0.6581 0.2629 0.4748 1.0000\n O O18 1.0000 0.3419 0.7371 0.5252 1.0000\n O O19 1.0000 0.7371 0.3419 0.0252 1.0000\n O O20 1.0000 0.2629 0.6581 0.9748 1.0000\n O O21 1.0000 0.6468 0.6611 0.4049 1.0000\n O O22 1.0000 0.3532 0.3389 0.5951 1.0000\n O O23 1.0000 0.3389 0.3532 0.0951 1.0000\n O O24 1.0000 0.6611 0.6468 0.9049 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "36d9c2bc-9ceb-4bb5-8ea9-620ccf1b16d0", "mp_id": "mp-1210584", "action_prompt": "Rotate all surrounding atoms within 2.8622 angstrom of the center atom at index 5 by 288.7953 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgPt3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPt3O4\n_chemical_formula_sum 'Mg2 Pt6 O8'\n_cell_volume 196.7462\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Pt Pt2 1 0.2500 0.0000 0.5000 1\n Pt Pt3 1 0.7500 0.0000 0.5000 1\n Pt Pt4 1 0.5000 0.2500 0.0000 1\n Pt Pt5 1 0.5000 0.7500 0.0000 1\n Pt Pt6 1 0.0000 0.5000 0.2500 1\n Pt Pt7 1 0.0000 0.5000 0.7500 1\n O O8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.7500 0.7500 0.7500 1\n O O10 1 0.7500 0.7500 0.2500 1\n O O11 1 0.7500 0.2500 0.7500 1\n O O12 1 0.2500 0.2500 0.7500 1\n O O13 1 0.2500 0.7500 0.2500 1\n O O14 1 0.2500 0.7500 0.7500 1\n O O15 1 0.7500 0.2500 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Pt6O8\n_chemical_formula_sum \"Mg2 Pt6 O8\"\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Pt Pt1 1.0000 0.2500 0.0000 0.5000 1.0000\n Pt Pt2 1.0000 0.7500 0.0000 0.5000 1.0000\n Pt Pt3 1.0000 0.5000 0.2500 0.0000 1.0000\n Pt Pt4 1.0000 0.5000 0.7500 0.0000 1.0000\n Pt Pt5 1.0000 0.0000 0.5000 0.2500 1.0000\n Pt Pt6 1.0000 0.0000 0.5000 0.7500 1.0000\n O O1 1.0000 0.2500 0.2500 0.2500 1.0000\n O O2 1.0000 0.7500 0.4600 0.2416 1.0000\n O O3 1.0000 0.7500 0.9867 0.0805 1.0000\n O O4 1.0000 0.7500 0.2500 0.7500 1.0000\n O O5 1.0000 0.2500 0.2500 0.7500 1.0000\n O O6 1.0000 0.2500 0.9867 0.0805 1.0000\n O O7 1.0000 0.2500 0.4600 0.2416 1.0000\n O O8 1.0000 0.7500 0.2500 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "75afe930-ebc2-4bea-b829-24b0cce5d052", "mp_id": "mp-1211181", "action_prompt": "Rotate all surrounding atoms within 3.8296 angstrom of the center atom at index 6 by 177.8320 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2P2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2P2O13\n_chemical_formula_sum 'Na4 P4 O26'\n_cell_volume 528.3139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3924 0.0992 0.7632 1\n Na Na1 1 0.6076 0.9008 0.2368 1\n Na Na2 1 0.9008 0.6076 0.7368 1\n Na Na3 1 0.0992 0.3924 0.2632 1\n P P4 1 0.2863 0.4779 0.8667 1\n P P5 1 0.7137 0.5221 0.1333 1\n P P6 1 0.5221 0.7137 0.6333 1\n P P7 1 0.4779 0.2863 0.3667 1\n O O8 1 0.6200 0.0903 0.3461 1\n O O9 1 0.3800 0.9097 0.6539 1\n O O10 1 0.9097 0.3800 0.1539 1\n O O11 1 0.0903 0.6200 0.8461 1\n O O12 1 0.4834 0.5166 0.7500 1\n O O13 1 0.5166 0.4834 0.2500 1\n O O14 1 0.4164 0.6600 0.5385 1\n O O15 1 0.5836 0.3401 0.4615 1\n O O16 1 0.3401 0.5836 0.9615 1\n O O17 1 0.6600 0.4164 0.0385 1\n O O18 1 0.3096 0.2504 0.9148 1\n O O19 1 0.6904 0.7496 0.0852 1\n O O20 1 0.7496 0.6904 0.5852 1\n O O21 1 0.2504 0.3096 0.4148 1\n O O22 1 0.8213 0.0782 0.8830 1\n O O23 1 0.1787 0.9218 0.1170 1\n O O24 1 0.9218 0.1787 0.6170 1\n O O25 1 0.0782 0.8213 0.3830 1\n O O26 1 0.9453 0.1913 0.8504 1\n O O27 1 0.0547 0.8087 0.1496 1\n O O28 1 0.8087 0.0547 0.6496 1\n O O29 1 0.1913 0.9453 0.3504 1\n O O30 1 0.3246 0.4982 0.5851 1\n O O31 1 0.6754 0.5018 0.4149 1\n O O32 1 0.5018 0.6754 0.9149 1\n O O33 1 0.4982 0.3246 0.0851 1\n", "output": "data_image0\n_chemical_formula_structural Na4P4O26\n_chemical_formula_sum \"Na4 P4 O26\"\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1700 0.3299 0.5162 1.0000\n Na Na2 1.0000 0.6076 0.9008 0.2368 1.0000\n Na Na3 1.0000 0.9601 0.8256 0.5312 1.0000\n Na Na4 1.0000 0.0992 0.3924 0.2632 1.0000\n P P1 1.0000 0.4221 0.9626 0.4030 1.0000\n P P2 1.0000 0.7137 0.5221 0.1333 1.0000\n P P3 1.0000 0.5221 0.7137 0.6333 1.0000\n P P4 1.0000 0.4779 0.2863 0.3667 1.0000\n O O1 1.0000 0.8894 0.3106 0.9377 1.0000\n O O2 1.0000 0.5257 0.5214 0.6080 1.0000\n O O3 1.0000 0.9097 0.3800 0.1539 1.0000\n O O4 1.0000 0.2889 0.8207 0.4206 1.0000\n O O5 1.0000 0.5025 0.9165 0.5200 1.0000\n O O6 1.0000 0.5166 0.4834 0.2500 1.0000\n O O7 1.0000 0.2690 0.7605 0.7303 1.0000\n O O8 1.0000 0.1461 0.0716 0.8154 1.0000\n O O9 1.0000 0.6553 0.8645 0.3048 1.0000\n O O10 1.0000 0.6599 0.4164 0.0385 1.0000\n O O11 1.0000 0.3096 0.2504 0.9148 1.0000\n O O12 1.0000 0.6904 0.7496 0.0852 1.0000\n O O13 1.0000 0.6772 0.7336 0.6824 1.0000\n O O14 1.0000 0.2504 0.3096 0.4148 1.0000\n O O15 1.0000 0.8213 0.0782 0.8830 1.0000\n O O16 1.0000 0.1787 0.9218 0.1170 1.0000\n O O17 1.0000 0.9218 0.1787 0.6170 1.0000\n O O18 1.0000 0.0782 0.8213 0.3830 1.0000\n O O19 1.0000 0.9453 0.1913 0.8504 1.0000\n O O20 1.0000 0.0547 0.8087 0.1496 1.0000\n O O21 1.0000 0.4220 0.3663 0.6320 1.0000\n O O22 1.0000 0.1913 0.9453 0.3504 1.0000\n O O23 1.0000 0.1336 0.9235 0.6870 1.0000\n O O24 1.0000 0.2815 0.9085 0.8587 1.0000\n O O25 1.0000 0.8175 0.7706 0.3497 1.0000\n O O26 1.0000 0.4982 0.3246 0.0851 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "19b85e9b-d4c5-4eea-8202-3a5616da793c", "mp_id": "mp-1211192", "action_prompt": "Rotate all surrounding atoms within 3.1080 angstrom of the center atom at index 8 by 142.3130 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaCaP2NO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaP2NO10\n_chemical_formula_sum 'Na2 Ca2 P4 N2 O20'\n_cell_volume 472.0146\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6698 0.5461 0.6587 1\n Na Na1 1 0.5461 0.6698 0.1587 1\n Ca Ca2 1 0.8970 0.3439 0.8744 1\n Ca Ca3 1 0.3439 0.8970 0.3744 1\n P P4 1 0.3136 0.5663 0.7514 1\n P P5 1 0.5663 0.3136 0.2514 1\n P P6 1 0.1355 0.7233 0.9473 1\n P P7 1 0.7233 0.1355 0.4473 1\n N N8 1 0.0291 0.1610 0.3750 1\n N N9 1 0.1610 0.0291 0.8750 1\n O O10 1 0.6530 0.3475 0.9963 1\n O O11 1 0.3475 0.6530 0.4963 1\n O O12 1 0.5704 0.9805 0.5364 1\n O O13 1 0.9805 0.5704 0.0364 1\n O O14 1 0.0422 0.0263 0.9203 1\n O O15 1 0.0263 0.0422 0.4203 1\n O O16 1 0.2811 0.6828 0.9181 1\n O O17 1 0.6828 0.2811 0.4181 1\n O O18 1 0.1624 0.4076 0.8091 1\n O O19 1 0.4076 0.1624 0.3091 1\n O O20 1 0.1421 0.8163 0.7037 1\n O O21 1 0.8163 0.1421 0.2037 1\n O O22 1 0.9407 0.5959 0.6461 1\n O O23 1 0.5959 0.9407 0.1461 1\n O O24 1 0.8401 0.1728 0.6146 1\n O O25 1 0.1728 0.8401 0.1146 1\n O O26 1 0.4542 0.5600 0.8321 1\n O O27 1 0.5600 0.4542 0.3321 1\n O O28 1 0.8134 0.8027 0.8534 1\n O O29 1 0.8027 0.8134 0.3534 1\n", "output": "data_image0\n_chemical_formula_structural Na2Ca2P4N2O20\n_chemical_formula_sum \"Na2 Ca2 P4 N2 O20\"\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6698 0.5461 0.6587 1.0000\n Na Na2 1.0000 0.5461 0.6698 0.1587 1.0000\n Ca Ca1 1.0000 0.8970 0.3439 0.8744 1.0000\n Ca Ca2 1.0000 0.3439 0.8970 0.3744 1.0000\n P P1 1.0000 0.3136 0.5663 0.7514 1.0000\n P P2 1.0000 0.5663 0.3136 0.2514 1.0000\n P P3 1.0000 0.1355 0.7233 0.9473 1.0000\n P P4 1.0000 0.2372 0.6775 0.4473 1.0000\n N N1 1.0000 0.0291 0.1610 0.3750 1.0000\n N N2 1.0000 0.1610 0.0291 0.8750 1.0000\n O O1 1.0000 0.6530 0.3475 0.9963 1.0000\n O O2 1.0000 0.3475 0.6530 0.4963 1.0000\n O O3 1.0000 0.5704 0.9805 0.5364 1.0000\n O O4 1.0000 0.9805 0.5704 0.0364 1.0000\n O O5 1.0000 0.0422 0.0263 0.9203 1.0000\n O O6 1.0000 0.9420 0.2070 0.4203 1.0000\n O O7 1.0000 0.2811 0.6828 0.9181 1.0000\n O O8 1.0000 0.6828 0.2811 0.4181 1.0000\n O O9 1.0000 0.1624 0.4076 0.8091 1.0000\n O O10 1.0000 0.4076 0.1624 0.3091 1.0000\n O O11 1.0000 0.1421 0.8163 0.7037 1.0000\n O O12 1.0000 0.1888 0.6859 0.2037 1.0000\n O O13 1.0000 0.9407 0.5959 0.6461 1.0000\n O O14 1.0000 0.5959 0.9407 0.1461 1.0000\n O O15 1.0000 0.1014 0.5281 0.6146 1.0000\n O O16 1.0000 0.1728 0.8401 0.1146 1.0000\n O O17 1.0000 0.4542 0.5600 0.8321 1.0000\n O O18 1.0000 0.5600 0.4542 0.3321 1.0000\n O O19 1.0000 0.8134 0.8027 0.8534 1.0000\n O O20 1.0000 0.8027 0.8134 0.3534 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "46d2eb87-3d52-41b2-8682-3fd42a64f171", "mp_id": "mp-1211198", "action_prompt": "Rotate all surrounding atoms within 2.3759 angstrom of the center atom at index 15 by 220.0898 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SiO4\n_chemical_formula_sum 'Li6 Si2 O8'\n_cell_volume 174.1472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8223 0.1777 0.7500 1\n Li Li1 1 0.1777 0.8223 0.2500 1\n Li Li2 1 0.1779 0.8221 0.7500 1\n Li Li3 1 0.8221 0.1779 0.2500 1\n Li Li4 1 0.6947 0.6947 0.0000 1\n Li Li5 1 0.3053 0.3053 0.5000 1\n Si Si6 1 0.3191 0.3191 0.0000 1\n Si Si7 1 0.6809 0.6809 0.5000 1\n O O8 1 0.8036 0.8031 0.7167 1\n O O9 1 0.1964 0.1969 0.2167 1\n O O10 1 0.1969 0.1964 0.7833 1\n O O11 1 0.8031 0.8036 0.2833 1\n O O12 1 0.6311 0.2882 0.0002 1\n O O13 1 0.3689 0.7118 0.5002 1\n O O14 1 0.7118 0.3689 0.4998 1\n O O15 1 0.2882 0.6311 0.9998 1\n", "output": "data_image0\n_chemical_formula_structural Li6Si2O8\n_chemical_formula_sum \"Li6 Si2 O8\"\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8223 0.1777 0.7500 1.0000\n Li Li2 1.0000 0.1770 0.0572 0.6773 1.0000\n Li Li3 1.0000 0.1783 0.6756 0.2947 1.0000\n Li Li4 1.0000 0.8221 0.1779 0.2500 1.0000\n Li Li5 1.0000 0.6927 0.3456 0.7993 1.0000\n Li Li6 1.0000 0.3053 0.3053 0.5000 1.0000\n Si Si1 1.0000 0.3149 0.6330 0.5952 1.0000\n Si Si2 1.0000 0.6809 0.6809 0.5000 1.0000\n O O1 1.0000 0.8036 0.8031 0.7167 1.0000\n O O2 1.0000 0.1964 0.1969 0.2167 1.0000\n O O3 1.0000 0.1969 0.1964 0.7833 1.0000\n O O4 1.0000 0.8031 0.8036 0.2833 1.0000\n O O5 1.0000 0.6311 0.2882 0.0002 1.0000\n O O6 1.0000 0.3689 0.7118 0.5002 1.0000\n O O7 1.0000 0.7118 0.3689 0.4998 1.0000\n O O8 1.0000 0.2882 0.6311 0.9998 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68679c24-31f8-493b-80e5-ca54e55fbd52", "mp_id": "mp-1211303", "action_prompt": "Rotate all surrounding atoms within 3.3639 angstrom of the center atom at index 5 by 90.0600 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KHg5Br11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHg5Br11\n_chemical_formula_sum 'K1 Hg5 Br11'\n_cell_volume 619.7545\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Hg Hg1 1 0.3466 0.0155 0.3162 1\n Hg Hg2 1 0.6534 0.9845 0.6838 1\n Hg Hg3 1 0.9845 0.6534 0.6838 1\n Hg Hg4 1 0.0155 0.3466 0.3162 1\n Hg Hg5 1 0.5000 0.5000 0.0000 1\n Br Br6 1 0.6478 0.6478 0.6098 1\n Br Br7 1 0.3522 0.3522 0.3902 1\n Br Br8 1 0.7039 0.1398 0.3014 1\n Br Br9 1 0.2961 0.8602 0.6986 1\n Br Br10 1 0.8602 0.2961 0.6986 1\n Br Br11 1 0.1398 0.7039 0.3014 1\n Br Br12 1 0.0000 0.0000 0.5000 1\n Br Br13 1 0.5817 0.8309 0.0730 1\n Br Br14 1 0.4183 0.1691 0.9270 1\n Br Br15 1 0.1691 0.4183 0.9270 1\n Br Br16 1 0.8309 0.5817 0.0730 1\n", "output": "data_image0\n_chemical_formula_structural KHg5Br11\n_chemical_formula_sum \"K1 Hg5 Br11\"\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg1 1.0000 0.3466 0.0155 0.3162 1.0000\n Hg Hg2 1.0000 0.6534 0.9845 0.6838 1.0000\n Hg Hg3 1.0000 0.9845 0.6534 0.6838 1.0000\n Hg Hg4 1.0000 0.0155 0.3466 0.3162 1.0000\n Hg Hg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Br Br1 1.0000 0.5930 0.0886 0.6098 1.0000\n Br Br2 1.0000 0.3604 0.4363 0.3902 1.0000\n Br Br3 1.0000 0.7039 0.1398 0.3014 1.0000\n Br Br4 1.0000 0.2961 0.8602 0.6986 1.0000\n Br Br5 1.0000 0.8602 0.2961 0.6986 1.0000\n Br Br6 1.0000 0.1398 0.7039 0.3014 1.0000\n Br Br7 1.0000 0.0000 0.0000 0.5000 1.0000\n Br Br8 1.0000 0.5817 0.8309 0.0730 1.0000\n Br Br9 1.0000 0.4183 0.1691 0.9270 1.0000\n Br Br10 1.0000 0.1691 0.4183 0.9270 1.0000\n Br Br11 1.0000 0.8309 0.5817 0.0730 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "563efca8-8852-459f-a6f5-406a2d9a115f", "mp_id": "mp-1211402", "action_prompt": "Rotate all surrounding atoms within 3.1722 angstrom of the center atom at index 14 by 152.4157 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La3SiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3SiI3\n_chemical_formula_sum 'La12 Si4 I12'\n_cell_volume 1030.1454\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4687 0.4844 0.2344 1\n La La1 1 0.7500 0.2344 0.2657 1\n La La2 1 0.7500 0.0157 0.4844 1\n La La3 1 0.2343 0.4687 0.4844 1\n La La4 1 0.2656 0.7500 0.2344 1\n La La5 1 0.0311 0.2656 0.0156 1\n La La6 1 0.0156 0.0313 0.2656 1\n La La7 1 0.4844 0.7500 0.0156 1\n La La8 1 0.4845 0.2345 0.4689 1\n La La9 1 0.0157 0.4844 0.7500 1\n La La10 1 0.2656 0.0156 0.0313 1\n La La11 1 0.2344 0.2656 0.7500 1\n Si Si12 1 0.2500 0.2500 0.2500 1\n Si Si13 1 0.5000 0.0000 0.2500 1\n Si Si14 1 0.0000 0.2500 0.5000 1\n Si Si15 1 0.2500 0.5000 0.0000 1\n I I16 1 0.2500 0.7586 0.7415 1\n I I17 1 0.5171 0.5087 0.7585 1\n I I18 1 0.9828 0.7415 0.9914 1\n I I19 1 0.7415 0.2500 0.7585 1\n I I20 1 0.9913 0.9828 0.7413 1\n I I21 1 0.2500 0.9915 0.5086 1\n I I22 1 0.7586 0.5172 0.5087 1\n I I23 1 0.5086 0.2500 0.9915 1\n I I24 1 0.7585 0.7414 0.2499 1\n I I25 1 0.7415 0.9913 0.9829 1\n I I26 1 0.9913 0.5085 0.2498 1\n I I27 1 0.5086 0.7585 0.5171 1\n", "output": "data_image0\n_chemical_formula_structural La12Si4I12\n_chemical_formula_sum \"La12 Si4 I12\"\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4687 0.4844 0.2344 1.0000\n La La2 1.0000 0.7239 0.6916 0.1803 1.0000\n La La3 1.0000 0.4350 0.2667 0.9865 1.0000\n La La4 1.0000 0.9879 0.5307 0.6084 1.0000\n La La5 1.0000 0.2656 0.7500 0.2344 1.0000\n La La6 1.0000 0.0311 0.2656 0.0156 1.0000\n La La7 1.0000 0.0582 0.2995 0.8023 1.0000\n La La8 1.0000 0.4844 0.7500 0.0156 1.0000\n La La9 1.0000 0.4845 0.2345 0.4689 1.0000\n La La10 1.0000 0.9190 0.2073 0.1958 1.0000\n La La11 1.0000 0.2656 0.0156 0.0313 1.0000\n La La12 1.0000 0.6703 0.0712 0.3612 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.0000 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.2500 0.5000 1.0000\n Si Si4 1.0000 0.2500 0.5000 0.0000 1.0000\n I I1 1.0000 0.2500 0.7586 0.7415 1.0000\n I I2 1.0000 0.5171 0.5087 0.7585 1.0000\n I I3 1.0000 0.9828 0.7415 0.9914 1.0000\n I I4 1.0000 0.7415 0.2500 0.7585 1.0000\n I I5 1.0000 0.9913 0.9828 0.7413 1.0000\n I I6 1.0000 0.2500 0.9915 0.5086 1.0000\n I I7 1.0000 0.7586 0.5172 0.5087 1.0000\n I I8 1.0000 0.5086 0.2500 0.9915 1.0000\n I I9 1.0000 0.7585 0.7414 0.2499 1.0000\n I I10 1.0000 0.7415 0.9913 0.9829 1.0000\n I I11 1.0000 0.9913 0.5085 0.2498 1.0000\n I I12 1.0000 0.5086 0.7585 0.5171 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5d205aa7-9ef6-443e-9c0f-920bb8a7c560", "mp_id": "mp-1211546", "action_prompt": "Rotate all surrounding atoms within 3.0194 angstrom of the center atom at index 1 by 190.6659 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KLi3TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi3TiO4\n_chemical_formula_sum 'K4 Li12 Ti4 O16'\n_cell_volume 443.5765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0027 0.3815 0.8855 1\n K K1 1 0.9973 0.6185 0.1145 1\n K K2 1 0.0466 0.1412 0.6275 1\n K K3 1 0.9534 0.8588 0.3725 1\n Li Li4 1 0.8089 0.0588 0.1023 1\n Li Li5 1 0.1911 0.9412 0.8977 1\n Li Li6 1 0.4794 0.3218 0.6118 1\n Li Li7 1 0.5206 0.6782 0.3882 1\n Li Li8 1 0.1926 0.1752 0.1466 1\n Li Li9 1 0.8074 0.8248 0.8534 1\n Li Li10 1 0.5332 0.4265 0.1282 1\n Li Li11 1 0.4668 0.5735 0.8718 1\n Li Li12 1 0.4347 0.0467 0.3776 1\n Li Li13 1 0.5653 0.9533 0.6224 1\n Li Li14 1 0.1856 0.4466 0.3977 1\n Li Li15 1 0.8144 0.5534 0.6023 1\n Ti Ti16 1 0.8330 0.2954 0.3511 1\n Ti Ti17 1 0.1670 0.7046 0.6489 1\n Ti Ti18 1 0.4436 0.7907 0.1341 1\n Ti Ti19 1 0.5564 0.2093 0.8659 1\n O O20 1 0.6387 0.1585 0.4690 1\n O O21 1 0.3613 0.8415 0.5310 1\n O O22 1 0.1836 0.9366 0.0949 1\n O O23 1 0.8164 0.0634 0.9051 1\n O O24 1 0.3477 0.6083 0.2579 1\n O O25 1 0.6523 0.3917 0.7421 1\n O O26 1 0.1392 0.2041 0.3485 1\n O O27 1 0.8608 0.7959 0.6515 1\n O O28 1 0.1929 0.4818 0.5890 1\n O O29 1 0.8071 0.5182 0.4110 1\n O O30 1 0.3763 0.3291 0.0110 1\n O O31 1 0.6237 0.6708 0.9890 1\n O O32 1 0.8201 0.2916 0.1722 1\n O O33 1 0.1799 0.7084 0.8278 1\n O O34 1 0.3904 0.1030 0.7765 1\n O O35 1 0.6096 0.8970 0.2235 1\n", "output": "data_image0\n_chemical_formula_structural K4Li12Ti4O16\n_chemical_formula_sum \"K4 Li12 Ti4 O16\"\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0027 0.3815 0.8855 1.0000\n K K2 1.0000 0.9973 0.6185 0.1145 1.0000\n K K3 1.0000 0.0466 0.1412 0.6275 1.0000\n K K4 1.0000 0.9534 0.8588 0.3725 1.0000\n Li Li1 1.0000 0.8089 0.0588 0.1023 1.0000\n Li Li2 1.0000 0.1911 0.9412 0.8977 1.0000\n Li Li3 1.0000 0.4794 0.3218 0.6118 1.0000\n Li Li4 1.0000 0.5206 0.6782 0.3882 1.0000\n Li Li5 1.0000 0.1926 0.1752 0.1466 1.0000\n Li Li6 1.0000 0.8074 0.8248 0.8534 1.0000\n Li Li7 1.0000 0.5332 0.4265 0.1282 1.0000\n Li Li8 1.0000 0.4668 0.5735 0.8718 1.0000\n Li Li9 1.0000 0.4347 0.0467 0.3776 1.0000\n Li Li10 1.0000 0.5653 0.9533 0.6224 1.0000\n Li Li11 1.0000 0.1856 0.4466 0.3977 1.0000\n Li Li12 1.0000 0.8144 0.5534 0.6023 1.0000\n Ti Ti1 1.0000 0.8330 0.2954 0.3511 1.0000\n Ti Ti2 1.0000 0.1670 0.7046 0.6489 1.0000\n Ti Ti3 1.0000 0.4436 0.7907 0.1341 1.0000\n Ti Ti4 1.0000 0.5564 0.2093 0.8659 1.0000\n O O1 1.0000 0.6387 0.1585 0.4690 1.0000\n O O2 1.0000 0.3613 0.8415 0.5310 1.0000\n O O3 1.0000 0.3306 0.3056 0.0890 1.0000\n O O4 1.0000 0.8164 0.0634 0.9051 1.0000\n O O5 1.0000 0.4484 0.6633 0.9730 1.0000\n O O6 1.0000 0.6523 0.3917 0.7421 1.0000\n O O7 1.0000 0.1392 0.2041 0.3485 1.0000\n O O8 1.0000 0.8608 0.7959 0.6515 1.0000\n O O9 1.0000 0.1929 0.4818 0.5890 1.0000\n O O10 1.0000 0.8071 0.5182 0.4110 1.0000\n O O11 1.0000 0.1529 0.8737 0.2586 1.0000\n O O12 1.0000 0.2963 0.7806 0.2355 1.0000\n O O13 1.0000 0.6967 0.9493 0.1033 1.0000\n O O14 1.0000 0.7524 0.7050 0.3909 1.0000\n O O15 1.0000 0.3904 0.1030 0.7765 1.0000\n O O16 1.0000 0.8315 0.3752 0.9665 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ab8475d2-8f74-4763-9c95-89d24e9e1532", "mp_id": "mp-1211686", "action_prompt": "Rotate all surrounding atoms within 3.6264 angstrom of the center atom at index 2 by 302.0604 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KDy(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(MoO4)2\n_chemical_formula_sum 'K4 Dy4 Mo8 O32'\n_cell_volume 772.1575\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.7500 0.7699 1\n K K1 1 0.0000 0.2500 0.2301 1\n K K2 1 0.5000 0.2500 0.7301 1\n K K3 1 0.5000 0.7500 0.2699 1\n Dy Dy4 1 0.0000 0.7500 0.0060 1\n Dy Dy5 1 0.0000 0.2500 0.9940 1\n Dy Dy6 1 0.5000 0.2500 0.4940 1\n Dy Dy7 1 0.5000 0.7500 0.5060 1\n Mo Mo8 1 0.0231 0.5163 0.3992 1\n Mo Mo9 1 0.9769 0.4837 0.6008 1\n Mo Mo10 1 0.4769 0.0163 0.1008 1\n Mo Mo11 1 0.9769 0.9837 0.3992 1\n Mo Mo12 1 0.5231 0.9837 0.8992 1\n Mo Mo13 1 0.0231 0.0163 0.6008 1\n Mo Mo14 1 0.5231 0.4837 0.1008 1\n Mo Mo15 1 0.4769 0.5163 0.8992 1\n O O16 1 0.1023 0.9745 0.3107 1\n O O17 1 0.8977 0.0255 0.6893 1\n O O18 1 0.3977 0.4745 0.1893 1\n O O19 1 0.8977 0.5255 0.3107 1\n O O20 1 0.6023 0.5255 0.8107 1\n O O21 1 0.1023 0.4745 0.6893 1\n O O22 1 0.6023 0.0255 0.1893 1\n O O23 1 0.3977 0.9745 0.8107 1\n O O24 1 0.2693 0.8385 0.0988 1\n O O25 1 0.7307 0.1615 0.9012 1\n O O26 1 0.2307 0.3384 0.4012 1\n O O27 1 0.7307 0.6615 0.0988 1\n O O28 1 0.7693 0.6615 0.5988 1\n O O29 1 0.2693 0.3384 0.9012 1\n O O30 1 0.7693 0.1615 0.4012 1\n O O31 1 0.2307 0.8385 0.5988 1\n O O32 1 0.2488 0.5043 0.0349 1\n O O33 1 0.7512 0.4957 0.9651 1\n O O34 1 0.2512 0.0043 0.4651 1\n O O35 1 0.7512 0.9957 0.0349 1\n O O36 1 0.7488 0.9957 0.5349 1\n O O37 1 0.2488 0.0043 0.9651 1\n O O38 1 0.7488 0.4957 0.4651 1\n O O39 1 0.2512 0.5043 0.5349 1\n O O40 1 0.2460 0.6893 0.4076 1\n O O41 1 0.7540 0.3107 0.5924 1\n O O42 1 0.2540 0.1893 0.0924 1\n O O43 1 0.7540 0.8107 0.4076 1\n O O44 1 0.7460 0.8107 0.9076 1\n O O45 1 0.2460 0.1893 0.5924 1\n O O46 1 0.7460 0.3107 0.0924 1\n O O47 1 0.2540 0.6893 0.9076 1\n", "output": "data_image0\n_chemical_formula_structural K4Dy4Mo8O32\n_chemical_formula_sum \"K4 Dy4 Mo8 O32\"\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.7500 0.7699 1.0000\n K K2 1.0000 0.0000 0.2500 0.2301 1.0000\n K K3 1.0000 0.5000 0.2500 0.7301 1.0000\n K K4 1.0000 0.5000 0.7500 0.2699 1.0000\n Dy Dy1 1.0000 0.0000 0.7500 0.0060 1.0000\n Dy Dy2 1.0000 0.0000 0.2500 0.9940 1.0000\n Dy Dy3 1.0000 0.5000 0.2500 0.4940 1.0000\n Dy Dy4 1.0000 0.5000 0.7500 0.5060 1.0000\n Mo Mo1 1.0000 0.0231 0.5163 0.3992 1.0000\n Mo Mo2 1.0000 0.9769 0.4837 0.6008 1.0000\n Mo Mo3 1.0000 0.4769 0.0163 0.1008 1.0000\n Mo Mo4 1.0000 0.9769 0.9837 0.3992 1.0000\n Mo Mo5 1.0000 0.5231 0.9837 0.8992 1.0000\n Mo Mo6 1.0000 0.0231 0.0163 0.6008 1.0000\n Mo Mo7 1.0000 0.5231 0.4837 0.1008 1.0000\n Mo Mo8 1.0000 0.4769 0.5163 0.8992 1.0000\n O O1 1.0000 0.1023 0.9745 0.3107 1.0000\n O O2 1.0000 0.8977 0.2093 0.6246 1.0000\n O O3 1.0000 0.3977 0.4745 0.1893 1.0000\n O O4 1.0000 0.8977 0.5255 0.3107 1.0000\n O O5 1.0000 0.6023 0.2413 0.8759 1.0000\n O O6 1.0000 0.1023 0.4476 0.7923 1.0000\n O O7 1.0000 0.6023 0.0255 0.1893 1.0000\n O O8 1.0000 0.3977 0.4796 0.0436 1.0000\n O O9 1.0000 0.2693 0.8385 0.0988 1.0000\n O O10 1.0000 0.7307 0.8743 0.7879 1.0000\n O O11 1.0000 0.2307 0.3384 0.4012 1.0000\n O O12 1.0000 0.7307 0.6615 0.0988 1.0000\n O O13 1.0000 0.7693 0.6615 0.5988 1.0000\n O O14 1.0000 0.2693 0.9682 0.8540 1.0000\n O O15 1.0000 0.7693 0.1615 0.4012 1.0000\n O O16 1.0000 0.2307 0.8385 0.5988 1.0000\n O O17 1.0000 0.2488 0.5043 0.0349 1.0000\n O O18 1.0000 0.7512 0.4957 0.9651 1.0000\n O O19 1.0000 0.2512 0.0043 0.4651 1.0000\n O O20 1.0000 0.7512 0.9957 0.0349 1.0000\n O O21 1.0000 0.7488 0.9957 0.5349 1.0000\n O O22 1.0000 0.2488 0.0043 0.9651 1.0000\n O O23 1.0000 0.7488 0.4957 0.4651 1.0000\n O O24 1.0000 0.2512 0.5043 0.5349 1.0000\n O O25 1.0000 0.2460 0.6893 0.4076 1.0000\n O O26 1.0000 0.7540 0.5469 0.6797 1.0000\n O O27 1.0000 0.2540 0.1893 0.0924 1.0000\n O O28 1.0000 0.7540 0.8107 0.4076 1.0000\n O O29 1.0000 0.7460 0.8107 0.9076 1.0000\n O O30 1.0000 0.2460 0.4824 0.6343 1.0000\n O O31 1.0000 0.7460 0.3107 0.0924 1.0000\n O O32 1.0000 0.2540 0.6893 0.9076 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a40c5c07-1830-4052-9fa2-16ba036f6dec", "mp_id": "mp-1211861", "action_prompt": "Rotate all surrounding atoms within 3.9416 angstrom of the center atom at index 6 by 240.3825 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KB(CN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KB(CN)2\n_chemical_formula_sum 'K4 B4 C8 N8'\n_cell_volume 502.4311\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8750 0.2500 1\n K K1 1 0.6250 0.3750 0.2500 1\n K K2 1 0.6250 0.3750 0.7500 1\n K K3 1 0.1250 0.3750 0.7500 1\n B B4 1 0.1250 0.3750 0.2500 1\n B B5 1 0.1250 0.8750 0.2500 1\n B B6 1 0.1250 0.8750 0.7500 1\n B B7 1 0.6250 0.8750 0.7500 1\n C C8 1 0.2171 0.2621 0.1655 1\n C C9 1 0.9484 0.9034 0.1655 1\n C C10 1 0.1534 0.9671 0.6655 1\n C C11 1 0.0329 0.4879 0.3345 1\n C C12 1 0.5121 0.6984 0.6655 1\n C C13 1 0.3016 0.8466 0.3345 1\n C C14 1 0.0966 0.7829 0.8345 1\n C C15 1 0.7379 0.0516 0.8345 1\n N N16 1 0.3050 0.1786 0.1045 1\n N N17 1 0.7995 0.9259 0.1045 1\n N N18 1 0.1759 0.0550 0.6045 1\n N N19 1 0.9450 0.5714 0.3955 1\n N N20 1 0.4286 0.5495 0.6045 1\n N N21 1 0.4505 0.8241 0.3955 1\n N N22 1 0.0741 0.6950 0.8955 1\n N N23 1 0.8214 0.2005 0.8955 1\n", "output": "data_image0\n_chemical_formula_structural K4B4C8N8\n_chemical_formula_sum \"K4 B4 C8 N8\"\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6250 0.8750 0.2500 1.0000\n K K2 1.0000 0.6250 0.3750 0.2500 1.0000\n K K3 1.0000 0.6250 0.3750 0.7500 1.0000\n K K4 1.0000 0.1250 0.3750 0.7500 1.0000\n B B1 1.0000 0.1250 0.3750 0.2500 1.0000\n B B2 1.0000 0.1250 0.8750 0.2500 1.0000\n B B3 1.0000 0.1250 0.8750 0.7500 1.0000\n B B4 1.0000 0.6250 0.8750 0.7500 1.0000\n C C1 1.0000 0.6830 0.9220 0.4852 1.0000\n C C2 1.0000 0.9484 0.9034 0.1655 1.0000\n C C3 1.0000 0.2070 0.0713 0.8737 1.0000\n C C4 1.0000 0.5081 0.8654 0.0896 1.0000\n C C5 1.0000 0.5121 0.6984 0.6655 1.0000\n C C6 1.0000 0.3016 0.8466 0.3345 1.0000\n C C7 1.0000 0.0430 0.6787 0.6263 1.0000\n C C8 1.0000 0.7379 0.0516 0.8345 1.0000\n N N1 1.0000 0.7480 0.9527 0.6528 1.0000\n N N2 1.0000 0.7995 0.9259 0.1045 1.0000\n N N3 1.0000 0.2663 0.2355 0.9655 1.0000\n N N4 1.0000 0.5295 0.4153 0.0833 1.0000\n N N5 1.0000 0.4286 0.5495 0.6045 1.0000\n N N6 1.0000 0.4505 0.8241 0.3955 1.0000\n N N7 1.0000 0.9837 0.5145 0.5345 1.0000\n N N8 1.0000 0.8214 0.2005 0.8955 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7b335f6d-1268-4eaf-841c-b74c4d988f25", "mp_id": "mp-1211971", "action_prompt": "Rotate all surrounding atoms within 2.8046 angstrom of the center atom at index 35 by 280.5306 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KTm(SO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTm(SO5)2\n_chemical_formula_sum 'K4 Tm4 S8 O40'\n_cell_volume 889.6049\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2690 0.9107 0.1340 1\n K K1 1 0.7310 0.0893 0.8660 1\n K K2 1 0.7690 0.5893 0.8660 1\n K K3 1 0.2310 0.4107 0.1340 1\n Tm Tm4 1 0.7643 0.9672 0.3180 1\n Tm Tm5 1 0.2357 0.0328 0.6820 1\n Tm Tm6 1 0.2643 0.5328 0.6820 1\n Tm Tm7 1 0.7357 0.4672 0.3180 1\n S S8 1 0.6484 0.6899 0.5317 1\n S S9 1 0.3516 0.3101 0.4683 1\n S S10 1 0.1484 0.8101 0.4683 1\n S S11 1 0.8516 0.1899 0.5317 1\n S S12 1 0.7727 0.7931 0.1167 1\n S S13 1 0.2273 0.2069 0.8833 1\n S S14 1 0.2727 0.7069 0.8833 1\n S S15 1 0.7273 0.2931 0.1167 1\n O O16 1 0.6214 0.8522 0.1644 1\n O O17 1 0.3786 0.1478 0.8356 1\n O O18 1 0.1214 0.6478 0.8356 1\n O O19 1 0.8786 0.3522 0.1644 1\n O O20 1 0.9113 0.8532 0.1807 1\n O O21 1 0.0887 0.1468 0.8193 1\n O O22 1 0.4113 0.6468 0.8193 1\n O O23 1 0.5887 0.3532 0.1807 1\n O O24 1 0.9817 0.8722 0.4363 1\n O O25 1 0.0183 0.1278 0.5637 1\n O O26 1 0.4817 0.6278 0.5637 1\n O O27 1 0.5183 0.3722 0.4363 1\n O O28 1 0.6168 0.8119 0.4391 1\n O O29 1 0.3832 0.1881 0.5609 1\n O O30 1 0.1168 0.6881 0.5609 1\n O O31 1 0.8832 0.3119 0.4391 1\n O O32 1 0.2856 0.6797 0.0176 1\n O O33 1 0.7144 0.3203 0.9824 1\n O O34 1 0.7856 0.8203 0.9824 1\n O O35 1 0.2144 0.1797 0.0176 1\n O O36 1 0.4735 0.5519 0.2884 1\n O O37 1 0.5265 0.4481 0.7116 1\n O O38 1 0.9735 0.9481 0.7116 1\n O O39 1 0.0265 0.0519 0.2884 1\n O O40 1 0.7299 0.7219 0.6410 1\n O O41 1 0.2701 0.2781 0.3590 1\n O O42 1 0.2299 0.7781 0.3590 1\n O O43 1 0.7701 0.2219 0.6410 1\n O O44 1 0.7450 0.5928 0.4700 1\n O O45 1 0.2550 0.4072 0.5300 1\n O O46 1 0.2450 0.9072 0.5300 1\n O O47 1 0.7550 0.0928 0.4700 1\n O O48 1 0.7746 0.6425 0.1586 1\n O O49 1 0.2254 0.3575 0.8414 1\n O O50 1 0.2746 0.8575 0.8414 1\n O O51 1 0.7254 0.1425 0.1586 1\n O O52 1 0.5107 0.9677 0.7046 1\n O O53 1 0.4893 0.0323 0.2954 1\n O O54 1 0.0107 0.5323 0.2954 1\n O O55 1 0.9893 0.4677 0.7046 1\n", "output": "data_image0\n_chemical_formula_structural K4Tm4S8O40\n_chemical_formula_sum \"K4 Tm4 S8 O40\"\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2690 0.9107 0.1340 1.0000\n K K2 1.0000 0.7310 0.0893 0.8660 1.0000\n K K3 1.0000 0.7690 0.5893 0.8660 1.0000\n K K4 1.0000 0.2310 0.4107 0.1340 1.0000\n Tm Tm1 1.0000 0.7643 0.9672 0.3180 1.0000\n Tm Tm2 1.0000 0.2357 0.0328 0.6820 1.0000\n Tm Tm3 1.0000 0.2643 0.5328 0.6820 1.0000\n Tm Tm4 1.0000 0.7357 0.4672 0.3180 1.0000\n S S1 1.0000 0.6484 0.6899 0.5317 1.0000\n S S2 1.0000 0.3516 0.3101 0.4683 1.0000\n S S3 1.0000 0.1484 0.8101 0.4683 1.0000\n S S4 1.0000 0.8516 0.1899 0.5317 1.0000\n S S5 1.0000 0.7727 0.7931 0.1167 1.0000\n S S6 1.0000 0.3427 0.3256 0.1662 1.0000\n S S7 1.0000 0.2727 0.7069 0.8833 1.0000\n S S8 1.0000 0.7273 0.2931 0.1167 1.0000\n O O1 1.0000 0.6214 0.8522 0.1644 1.0000\n O O2 1.0000 0.3083 0.2786 0.0451 1.0000\n O O3 1.0000 0.1214 0.6478 0.8356 1.0000\n O O4 1.0000 0.8786 0.3522 0.1644 1.0000\n O O5 1.0000 0.9113 0.8532 0.1807 1.0000\n O O6 1.0000 0.2341 0.2398 0.2576 1.0000\n O O7 1.0000 0.4113 0.6468 0.8193 1.0000\n O O8 1.0000 0.5887 0.3532 0.1807 1.0000\n O O9 1.0000 0.9817 0.8722 0.4363 1.0000\n O O10 1.0000 0.0183 0.1278 0.5637 1.0000\n O O11 1.0000 0.4817 0.6278 0.5637 1.0000\n O O12 1.0000 0.5183 0.3722 0.4363 1.0000\n O O13 1.0000 0.6168 0.8119 0.4391 1.0000\n O O14 1.0000 0.3832 0.1881 0.5609 1.0000\n O O15 1.0000 0.1168 0.6881 0.5609 1.0000\n O O16 1.0000 0.8832 0.3119 0.4391 1.0000\n O O17 1.0000 0.2856 0.6797 0.0176 1.0000\n O O18 1.0000 0.7144 0.3203 0.9824 1.0000\n O O19 1.0000 0.7856 0.8203 0.9824 1.0000\n O O20 1.0000 0.2144 0.1797 0.0176 1.0000\n O O21 1.0000 0.4735 0.5519 0.2884 1.0000\n O O22 1.0000 0.5265 0.4481 0.7116 1.0000\n O O23 1.0000 0.9735 0.9481 0.7116 1.0000\n O O24 1.0000 0.0265 0.0519 0.2884 1.0000\n O O25 1.0000 0.7299 0.7219 0.6410 1.0000\n O O26 1.0000 0.2701 0.2781 0.3590 1.0000\n O O27 1.0000 0.2299 0.7781 0.3590 1.0000\n O O28 1.0000 0.7701 0.2219 0.6410 1.0000\n O O29 1.0000 0.7450 0.5928 0.4700 1.0000\n O O30 1.0000 0.2550 0.4072 0.5300 1.0000\n O O31 1.0000 0.2450 0.9072 0.5300 1.0000\n O O32 1.0000 0.7550 0.0928 0.4700 1.0000\n O O33 1.0000 0.7746 0.6425 0.1586 1.0000\n O O34 1.0000 0.2879 0.4703 0.1600 1.0000\n O O35 1.0000 0.2746 0.8575 0.8414 1.0000\n O O36 1.0000 0.7254 0.1425 0.1586 1.0000\n O O37 1.0000 0.5107 0.9677 0.7046 1.0000\n O O38 1.0000 0.4893 0.0323 0.2954 1.0000\n O O39 1.0000 0.0107 0.5323 0.2954 1.0000\n O O40 1.0000 0.9893 0.4677 0.7046 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d2452989-17d4-4a85-b18d-35034516ae67", "mp_id": "mp-1212118", "action_prompt": "Rotate all surrounding atoms within 3.1935 angstrom of the center atom at index 5 by 144.8430 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HoSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbRh\n_chemical_formula_sum 'Ho4 Sb4 Rh4'\n_cell_volume 250.9679\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.2500 0.5097 0.2025 1\n Ho Ho1 1 0.7500 0.4903 0.7975 1\n Ho Ho2 1 0.7500 0.9903 0.7025 1\n Ho Ho3 1 0.2500 0.0097 0.2975 1\n Sb Sb4 1 0.2500 0.6957 0.5916 1\n Sb Sb5 1 0.7500 0.3043 0.4084 1\n Sb Sb6 1 0.7500 0.8043 0.0916 1\n Sb Sb7 1 0.2500 0.1957 0.9084 1\n Rh Rh8 1 0.2500 0.8049 0.9190 1\n Rh Rh9 1 0.7500 0.1951 0.0810 1\n Rh Rh10 1 0.7500 0.6951 0.4190 1\n Rh Rh11 1 0.2500 0.3049 0.5810 1\n", "output": "data_image0\n_chemical_formula_structural Ho4Sb4Rh4\n_chemical_formula_sum \"Ho4 Sb4 Rh4\"\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.9558 0.5097 0.7447 1.0000\n Ho Ho2 1.0000 0.7500 0.4903 0.7975 1.0000\n Ho Ho3 1.0000 0.7500 0.9903 0.7025 1.0000\n Ho Ho4 1.0000 0.2500 0.0097 0.2975 1.0000\n Sb Sb1 1.0000 0.2500 0.6957 0.5916 1.0000\n Sb Sb2 1.0000 0.7500 0.3043 0.4084 1.0000\n Sb Sb3 1.0000 0.7500 0.8043 0.0916 1.0000\n Sb Sb4 1.0000 0.2500 0.1957 0.9084 1.0000\n Rh Rh1 1.0000 0.2500 0.8049 0.9190 1.0000\n Rh Rh2 1.0000 0.4271 0.1951 0.6760 1.0000\n Rh Rh3 1.0000 0.7605 0.6951 0.3997 1.0000\n Rh Rh4 1.0000 0.3291 0.3049 0.4353 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "304e6eee-0fd7-47b4-a51b-f067e5b1f0d9", "mp_id": "mp-1212387", "action_prompt": "Rotate all surrounding atoms within 3.7349 angstrom of the center atom at index 8 by 163.3082 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GdHfF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdHfF7\n_chemical_formula_sum 'Gd2 Hf2 F14'\n_cell_volume 280.0632\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6994 0.6577 0.6875 1\n Gd Gd1 1 0.1994 0.3423 0.3125 1\n Hf Hf2 1 0.7089 0.8107 0.2248 1\n Hf Hf3 1 0.2089 0.1893 0.7752 1\n F F4 1 0.8867 0.4500 0.4743 1\n F F5 1 0.3867 0.5500 0.5257 1\n F F6 1 0.4285 0.9346 0.7718 1\n F F7 1 0.9285 0.0654 0.2282 1\n F F8 1 0.9528 0.9624 0.7609 1\n F F9 1 0.4528 0.0376 0.2391 1\n F F10 1 0.9960 0.4513 0.7882 1\n F F11 1 0.4960 0.5487 0.2118 1\n F F12 1 0.7003 0.7576 0.9791 1\n F F13 1 0.2003 0.2424 0.0209 1\n F F14 1 0.7094 0.8644 0.4718 1\n F F15 1 0.2094 0.1356 0.5282 1\n F F16 1 0.4944 0.3812 0.7855 1\n F F17 1 0.9944 0.6188 0.2145 1\n", "output": "data_image0\n_chemical_formula_structural Gd2Hf2F14\n_chemical_formula_sum \"Gd2 Hf2 F14\"\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.2251 0.6842 0.7795 1.0000\n Gd Gd2 1.0000 0.1994 0.3423 0.3125 1.0000\n Hf Hf1 1.0000 0.7089 0.8107 0.2248 1.0000\n Hf Hf2 1.0000 0.6595 0.1375 0.5953 1.0000\n F F1 1.0000 0.1319 0.6078 0.0220 1.0000\n F F2 1.0000 0.3867 0.5500 0.5257 1.0000\n F F3 1.0000 0.4506 0.8977 0.6435 1.0000\n F F4 1.0000 0.9285 0.0654 0.2282 1.0000\n F F5 1.0000 0.9528 0.9624 0.7609 1.0000\n F F6 1.0000 0.4528 0.0376 0.2391 1.0000\n F F7 1.0000 0.9004 0.4385 0.7436 1.0000\n F F8 1.0000 0.4960 0.5487 0.2118 1.0000\n F F9 1.0000 0.1065 0.6196 0.5003 1.0000\n F F10 1.0000 0.9725 0.6156 0.3161 1.0000\n F F11 1.0000 0.3028 0.0132 0.9882 1.0000\n F F12 1.0000 0.7589 0.2231 0.8320 1.0000\n F F13 1.0000 0.3820 0.3404 0.6438 1.0000\n F F14 1.0000 0.9944 0.6188 0.2145 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c819060d-ba8d-4c21-b029-4bcdf647cdbf", "mp_id": "mp-1212504", "action_prompt": "Rotate all surrounding atoms within 3.8306 angstrom of the center atom at index 19 by 124.3487 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd2P3H5WO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2P3H5WO9\n_chemical_formula_sum 'Nd8 P12 H20 W4 O36'\n_cell_volume 1060.5006\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.9604 0.6880 0.2514 1\n Nd Nd1 1 0.0396 0.3120 0.7486 1\n Nd Nd2 1 0.4604 0.3120 0.2486 1\n Nd Nd3 1 0.5396 0.6880 0.7514 1\n Nd Nd4 1 0.7999 0.9217 0.4586 1\n Nd Nd5 1 0.2001 0.0783 0.5414 1\n Nd Nd6 1 0.2999 0.0783 0.0414 1\n Nd Nd7 1 0.7001 0.9217 0.9586 1\n P P8 1 0.4134 0.9671 0.3328 1\n P P9 1 0.5866 0.0329 0.6672 1\n P P10 1 0.9134 0.0329 0.1672 1\n P P11 1 0.0866 0.9671 0.8328 1\n P P12 1 0.3018 0.7311 0.0790 1\n P P13 1 0.6982 0.2689 0.9210 1\n P P14 1 0.8018 0.2689 0.4210 1\n P P15 1 0.1982 0.7311 0.5790 1\n P P16 1 0.7508 0.5615 0.0610 1\n P P17 1 0.2492 0.4385 0.9390 1\n P P18 1 0.2508 0.4385 0.4390 1\n P P19 1 0.7492 0.5615 0.5610 1\n H H20 1 0.4823 0.7386 0.2825 1\n H H21 1 0.5177 0.2614 0.7175 1\n H H22 1 0.9823 0.2614 0.2175 1\n H H23 1 0.0177 0.7386 0.7825 1\n H H24 1 0.5223 0.4899 0.2864 1\n H H25 1 0.4777 0.5101 0.7136 1\n H H26 1 0.0223 0.5101 0.2136 1\n H H27 1 0.9777 0.4899 0.7864 1\n H H28 1 0.3169 0.8494 0.3427 1\n H H29 1 0.6831 0.1507 0.6573 1\n H H30 1 0.8169 0.1507 0.1573 1\n H H31 1 0.1831 0.8494 0.8427 1\n H H32 1 0.2288 0.7406 0.9840 1\n H H33 1 0.7712 0.2594 0.0160 1\n H H34 1 0.7288 0.2594 0.5160 1\n H H35 1 0.2712 0.7406 0.4840 1\n H H36 1 0.8943 0.4970 0.0574 1\n H H37 1 0.1057 0.5030 0.9426 1\n H H38 1 0.3943 0.5030 0.4426 1\n H H39 1 0.6057 0.4970 0.5574 1\n W W40 1 0.6252 0.5975 0.3392 1\n W W41 1 0.3748 0.4025 0.6608 1\n W W42 1 0.1252 0.4025 0.1608 1\n W W43 1 0.8748 0.5975 0.8392 1\n O O44 1 0.8326 0.4394 0.3583 1\n O O45 1 0.1674 0.5606 0.6417 1\n O O46 1 0.3326 0.5606 0.1417 1\n O O47 1 0.6674 0.4394 0.8583 1\n O O48 1 0.5644 0.9050 0.3907 1\n O O49 1 0.4356 0.0950 0.6093 1\n O O50 1 0.0644 0.0950 0.1093 1\n O O51 1 0.9356 0.9050 0.8907 1\n O O52 1 0.1901 0.7971 0.1361 1\n O O53 1 0.8099 0.2029 0.8639 1\n O O54 1 0.6901 0.2029 0.3639 1\n O O55 1 0.3099 0.7971 0.6361 1\n O O56 1 0.4394 0.8404 0.0405 1\n O O57 1 0.5606 0.1596 0.9595 1\n O O58 1 0.9394 0.1596 0.4595 1\n O O59 1 0.0606 0.8404 0.5405 1\n O O60 1 0.7736 0.6712 0.1141 1\n O O61 1 0.2264 0.3288 0.8859 1\n O O62 1 0.2736 0.3288 0.3859 1\n O O63 1 0.7264 0.6712 0.6141 1\n O O64 1 0.7935 0.6659 0.4385 1\n O O65 1 0.2065 0.3341 0.5615 1\n O O66 1 0.2935 0.3341 0.0615 1\n O O67 1 0.7065 0.6659 0.9385 1\n O O68 1 0.8345 0.9370 0.1155 1\n O O69 1 0.1655 0.0630 0.8845 1\n O O70 1 0.3345 0.0630 0.3845 1\n O O71 1 0.6655 0.9370 0.6155 1\n O O72 1 0.9312 0.9288 0.2915 1\n O O73 1 0.0688 0.0712 0.7085 1\n O O74 1 0.4312 0.0712 0.2085 1\n O O75 1 0.5688 0.9288 0.7915 1\n O O76 1 0.6435 0.4307 0.1179 1\n O O77 1 0.3565 0.5693 0.8821 1\n O O78 1 0.1435 0.5693 0.3821 1\n O O79 1 0.8565 0.4307 0.6179 1\n", "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36\"\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.9604 0.6880 0.2514 1.0000\n Nd Nd2 1.0000 0.0396 0.8393 0.5469 1.0000\n Nd Nd3 1.0000 0.4604 0.3120 0.2486 1.0000\n Nd Nd4 1.0000 0.5396 0.7801 0.2935 1.0000\n Nd Nd5 1.0000 0.7999 0.3725 0.4192 1.0000\n Nd Nd6 1.0000 0.2001 0.0783 0.5414 1.0000\n Nd Nd7 1.0000 0.2999 0.0783 0.0414 1.0000\n Nd Nd8 1.0000 0.7001 0.9217 0.9586 1.0000\n P P1 1.0000 0.4134 0.9671 0.3328 1.0000\n P P2 1.0000 0.5866 0.0329 0.6672 1.0000\n P P3 1.0000 0.9134 0.0329 0.1672 1.0000\n P P4 1.0000 0.0866 0.9671 0.8328 1.0000\n P P5 1.0000 0.3018 0.7311 0.0790 1.0000\n P P6 1.0000 0.6982 0.2689 0.9210 1.0000\n P P7 1.0000 0.8018 0.2689 0.4210 1.0000\n P P8 1.0000 0.1982 0.7311 0.5790 1.0000\n P P9 1.0000 0.7508 0.5615 0.0610 1.0000\n P P10 1.0000 0.2492 0.4385 0.9390 1.0000\n P P11 1.0000 0.2508 0.4385 0.4390 1.0000\n P P12 1.0000 0.7492 0.5615 0.5610 1.0000\n H H1 1.0000 0.4823 0.7386 0.2825 1.0000\n H H2 1.0000 0.5177 0.8085 0.6106 1.0000\n H H3 1.0000 0.9823 0.2614 0.2175 1.0000\n H H4 1.0000 0.0177 0.7386 0.7825 1.0000\n H H5 1.0000 0.5223 0.4899 0.2864 1.0000\n H H6 1.0000 0.4777 0.7622 0.4484 1.0000\n H H7 1.0000 0.0223 0.5101 0.2136 1.0000\n H H8 1.0000 0.9777 0.8572 0.3919 1.0000\n H H9 1.0000 0.3169 0.8494 0.3427 1.0000\n H H10 1.0000 0.6831 0.7512 0.7423 1.0000\n H H11 1.0000 0.8169 0.1507 0.1573 1.0000\n H H12 1.0000 0.1831 0.8494 0.8427 1.0000\n H H13 1.0000 0.2288 0.7406 0.9840 1.0000\n H H14 1.0000 0.7712 0.2594 0.0160 1.0000\n H H15 1.0000 0.7288 0.5552 0.8057 1.0000\n H H16 1.0000 0.2712 0.7406 0.4840 1.0000\n H H17 1.0000 0.8943 0.4970 0.0574 1.0000\n H H18 1.0000 0.1057 0.5030 0.9426 1.0000\n H H19 1.0000 0.3943 0.4222 0.7138 1.0000\n H H20 1.0000 0.6057 0.5677 0.6074 1.0000\n W W1 1.0000 0.6252 0.2762 0.7502 1.0000\n W W2 1.0000 0.3748 0.7137 0.5710 1.0000\n W W3 1.0000 0.1252 0.4025 0.1608 1.0000\n W W4 1.0000 0.8748 0.5975 0.8392 1.0000\n O O1 1.0000 0.8326 0.3266 0.8373 1.0000\n O O2 1.0000 0.1674 0.5606 0.6417 1.0000\n O O3 1.0000 0.3326 0.5606 0.1417 1.0000\n O O4 1.0000 0.6674 0.9562 0.3564 1.0000\n O O5 1.0000 0.5644 0.2898 0.4956 1.0000\n O O6 1.0000 0.4356 0.0950 0.6093 1.0000\n O O7 1.0000 0.0644 0.0950 0.1093 1.0000\n O O8 1.0000 0.9356 0.9050 0.8907 1.0000\n O O9 1.0000 0.1901 0.7971 0.1361 1.0000\n O O10 1.0000 0.8099 0.2029 0.8639 1.0000\n O O11 1.0000 0.6901 0.2029 0.3639 1.0000\n O O12 1.0000 0.3099 0.7971 0.6361 1.0000\n O O13 1.0000 0.4394 0.8404 0.0405 1.0000\n O O14 1.0000 0.5606 0.1596 0.9595 1.0000\n O O15 1.0000 0.9394 0.1596 0.4595 1.0000\n O O16 1.0000 0.0606 0.4892 0.3947 1.0000\n O O17 1.0000 0.7736 0.6712 0.1141 1.0000\n O O18 1.0000 0.2264 0.3288 0.8859 1.0000\n O O19 1.0000 0.2736 0.3288 0.3859 1.0000\n O O20 1.0000 0.7264 0.6101 0.4367 1.0000\n O O21 1.0000 0.7935 0.3898 0.6091 1.0000\n O O22 1.0000 0.2065 0.3341 0.5615 1.0000\n O O23 1.0000 0.2935 0.3341 0.0615 1.0000\n O O24 1.0000 0.7065 0.6659 0.9385 1.0000\n O O25 1.0000 0.8345 0.9370 0.1155 1.0000\n O O26 1.0000 0.1655 0.0630 0.8845 1.0000\n O O27 1.0000 0.3345 0.0630 0.3845 1.0000\n O O28 1.0000 0.6655 0.9370 0.6155 1.0000\n O O29 1.0000 0.9312 0.9288 0.2915 1.0000\n O O30 1.0000 0.0688 0.0712 0.7085 1.0000\n O O31 1.0000 0.4312 0.0712 0.2085 1.0000\n O O32 1.0000 0.5688 0.9288 0.7915 1.0000\n O O33 1.0000 0.6435 0.4307 0.1179 1.0000\n O O34 1.0000 0.3565 0.5693 0.8821 1.0000\n O O35 1.0000 0.1435 0.5693 0.3821 1.0000\n O O36 1.0000 0.8565 0.6549 0.5935 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2a72acd3-e26e-4da4-ac5c-53c0280d9529", "mp_id": "mp-1212600", "action_prompt": "Rotate all surrounding atoms within 3.1613 angstrom of the center atom at index 3 by 52.9759 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HI(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HI(ClO)4\n_chemical_formula_sum 'H2 I2 Cl8 O8'\n_cell_volume 517.1696\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0000 0.5000 0.5000 1\n H H1 1 0.5000 0.5000 0.0000 1\n I I2 1 0.0000 0.0000 0.0000 1\n I I3 1 0.5000 0.0000 0.5000 1\n Cl Cl4 1 0.9736 0.2718 0.0592 1\n Cl Cl5 1 0.0264 0.7282 0.9408 1\n Cl Cl6 1 0.4736 0.7282 0.4408 1\n Cl Cl7 1 0.5264 0.2718 0.5592 1\n Cl Cl8 1 0.1662 0.0767 0.3565 1\n Cl Cl9 1 0.8338 0.9233 0.6435 1\n Cl Cl10 1 0.6662 0.9233 0.1435 1\n Cl Cl11 1 0.3338 0.0767 0.8565 1\n O O12 1 0.9408 0.4866 0.3890 1\n O O13 1 0.0592 0.5134 0.6110 1\n O O14 1 0.4408 0.5134 0.1110 1\n O O15 1 0.5592 0.4866 0.8890 1\n O O16 1 0.0660 0.5710 0.3108 1\n O O17 1 0.9340 0.4290 0.6892 1\n O O18 1 0.5660 0.4290 0.1892 1\n O O19 1 0.4340 0.5710 0.8108 1\n", "output": "data_image0\n_chemical_formula_structural H2I2Cl8O8\n_chemical_formula_sum \"H2 I2 Cl8 O8\"\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0000 0.5000 0.5000 1.0000\n H H2 1.0000 0.5000 0.5000 0.0000 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.9736 0.2718 0.0592 1.0000\n Cl Cl2 1.0000 0.0264 0.7282 0.9408 1.0000\n Cl Cl3 1.0000 0.3972 0.7247 0.4758 1.0000\n Cl Cl4 1.0000 0.6028 0.2753 0.5242 1.0000\n Cl Cl5 1.0000 0.0885 0.0564 0.5586 1.0000\n Cl Cl6 1.0000 0.9115 0.9436 0.4414 1.0000\n Cl Cl7 1.0000 0.6662 0.9233 0.1435 1.0000\n Cl Cl8 1.0000 0.3338 0.0767 0.8565 1.0000\n O O1 1.0000 0.9408 0.4866 0.3890 1.0000\n O O2 1.0000 0.0592 0.5134 0.6110 1.0000\n O O3 1.0000 0.4408 0.5134 0.1110 1.0000\n O O4 1.0000 0.5592 0.4866 0.8890 1.0000\n O O5 1.0000 0.0660 0.5710 0.3108 1.0000\n O O6 1.0000 0.9340 0.4290 0.6892 1.0000\n O O7 1.0000 0.5660 0.4290 0.1892 1.0000\n O O8 1.0000 0.4340 0.5710 0.8108 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5b3bc0ac-0933-4201-a260-8823f808c2e5", "mp_id": "mp-1212621", "action_prompt": "Rotate all surrounding atoms within 3.0395 angstrom of the center atom at index 26 by 161.2978 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H2C3NClOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2C3NClOF4\n_chemical_formula_sum 'H8 C12 N4 Cl4 O4 F16'\n_cell_volume 694.6682\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9784 0.8694 0.0246 1\n H H1 1 0.0216 0.1306 0.9754 1\n H H2 1 0.4784 0.6306 0.9754 1\n H H3 1 0.5216 0.3694 0.0246 1\n H H4 1 0.7966 0.7475 0.1032 1\n H H5 1 0.2034 0.2525 0.8968 1\n H H6 1 0.2966 0.7525 0.8968 1\n H H7 1 0.7034 0.2475 0.1032 1\n C C8 1 0.7227 0.9454 0.1115 1\n C C9 1 0.2773 0.0546 0.8885 1\n C C10 1 0.2227 0.5546 0.8885 1\n C C11 1 0.7773 0.4454 0.1115 1\n C C12 1 0.5897 0.8936 0.3160 1\n C C13 1 0.4103 0.1064 0.6840 1\n C C14 1 0.0897 0.6064 0.6840 1\n C C15 1 0.9103 0.3936 0.3160 1\n C C16 1 0.5115 0.9062 0.1925 1\n C C17 1 0.4885 0.0938 0.8075 1\n C C18 1 0.0115 0.5938 0.8075 1\n C C19 1 0.9885 0.4062 0.1925 1\n N N20 1 0.8409 0.8458 0.0793 1\n N N21 1 0.1591 0.1542 0.9207 1\n N N22 1 0.3409 0.6542 0.9207 1\n N N23 1 0.6591 0.3458 0.0793 1\n Cl Cl24 1 0.8535 0.6466 0.5914 1\n Cl Cl25 1 0.1465 0.3534 0.4086 1\n Cl Cl26 1 0.3535 0.8534 0.4086 1\n Cl Cl27 1 0.6465 0.1466 0.5914 1\n O O28 1 0.7313 0.5659 0.0836 1\n O O29 1 0.2687 0.4341 0.9164 1\n O O30 1 0.2313 0.9341 0.9164 1\n O O31 1 0.7687 0.0659 0.0836 1\n F F32 1 0.7588 0.7962 0.3337 1\n F F33 1 0.2412 0.2038 0.6663 1\n F F34 1 0.2588 0.7038 0.6663 1\n F F35 1 0.7412 0.2962 0.3337 1\n F F36 1 0.4168 0.7859 0.1774 1\n F F37 1 0.5832 0.2141 0.8226 1\n F F38 1 0.9168 0.7141 0.8226 1\n F F39 1 0.0832 0.2859 0.1774 1\n F F40 1 0.8066 0.5092 0.3336 1\n F F41 1 0.1934 0.4908 0.6664 1\n F F42 1 0.3066 0.9908 0.6664 1\n F F43 1 0.6934 0.0092 0.3336 1\n F F44 1 0.3375 0.0002 0.1722 1\n F F45 1 0.6625 0.9998 0.8278 1\n F F46 1 0.8375 0.4998 0.8278 1\n F F47 1 0.1625 0.5002 0.1722 1\n", "output": "data_image0\n_chemical_formula_structural H8C12N4Cl4O4F16\n_chemical_formula_sum \"H8 C12 N4 Cl4 O4 F16\"\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9784 0.8694 0.0246 1.0000\n H H2 1.0000 0.0216 0.1306 0.9754 1.0000\n H H3 1.0000 0.4784 0.6306 0.9754 1.0000\n H H4 1.0000 0.5216 0.3694 0.0246 1.0000\n H H5 1.0000 0.7966 0.7475 0.1032 1.0000\n H H6 1.0000 0.2034 0.2525 0.8968 1.0000\n H H7 1.0000 0.2966 0.7525 0.8968 1.0000\n H H8 1.0000 0.7034 0.2475 0.1032 1.0000\n C C1 1.0000 0.7227 0.9454 0.1115 1.0000\n C C2 1.0000 0.2773 0.0546 0.8885 1.0000\n C C3 1.0000 0.2227 0.5546 0.8885 1.0000\n C C4 1.0000 0.7773 0.4454 0.1115 1.0000\n C C5 1.0000 0.1168 0.8917 0.3160 1.0000\n C C6 1.0000 0.4103 0.1064 0.6840 1.0000\n C C7 1.0000 0.0897 0.6064 0.6840 1.0000\n C C8 1.0000 0.9103 0.3936 0.3160 1.0000\n C C9 1.0000 0.1972 0.9119 0.1925 1.0000\n C C10 1.0000 0.4885 0.0938 0.8075 1.0000\n C C11 1.0000 0.0115 0.5938 0.8075 1.0000\n C C12 1.0000 0.9885 0.4062 0.1925 1.0000\n N N1 1.0000 0.8409 0.8458 0.0793 1.0000\n N N2 1.0000 0.1591 0.1542 0.9207 1.0000\n N N3 1.0000 0.3409 0.6542 0.9207 1.0000\n N N4 1.0000 0.6591 0.3458 0.0793 1.0000\n Cl Cl1 1.0000 0.8535 0.6466 0.5914 1.0000\n Cl Cl2 1.0000 0.1465 0.3534 0.4086 1.0000\n Cl Cl3 1.0000 0.3535 0.8534 0.4086 1.0000\n Cl Cl4 1.0000 0.6465 0.1466 0.5914 1.0000\n O O1 1.0000 0.7313 0.5659 0.0836 1.0000\n O O2 1.0000 0.2687 0.4341 0.9164 1.0000\n O O3 1.0000 0.2313 0.9341 0.9164 1.0000\n O O4 1.0000 0.7687 0.0659 0.0836 1.0000\n F F1 1.0000 0.0110 0.0074 0.3337 1.0000\n F F2 1.0000 0.2412 0.2038 0.6663 1.0000\n F F3 1.0000 0.2588 0.7038 0.6663 1.0000\n F F4 1.0000 0.7412 0.2962 0.3337 1.0000\n F F5 1.0000 0.4168 0.7859 0.1774 1.0000\n F F6 1.0000 0.5832 0.2141 0.8226 1.0000\n F F7 1.0000 0.9168 0.7141 0.8226 1.0000\n F F8 1.0000 0.0832 0.2859 0.1774 1.0000\n F F9 1.0000 0.8066 0.5092 0.3336 1.0000\n F F10 1.0000 0.1934 0.4908 0.6664 1.0000\n F F11 1.0000 0.3066 0.9908 0.6664 1.0000\n F F12 1.0000 0.5290 0.7413 0.3336 1.0000\n F F13 1.0000 0.3375 0.0002 0.1722 1.0000\n F F14 1.0000 0.6625 0.9998 0.8278 1.0000\n F F15 1.0000 0.8375 0.4998 0.8278 1.0000\n F F16 1.0000 0.1625 0.5002 0.1722 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e036e7d3-2ef2-434c-b693-de8a56cead57", "mp_id": "mp-1212645", "action_prompt": "Rotate all surrounding atoms within 3.1234 angstrom of the center atom at index 9 by 63.2424 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H6CN8O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6CN8O5\n_chemical_formula_sum 'H12 C2 N16 O10'\n_cell_volume 531.7422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.7500 0.2431 0.2295 1\n H H1 1 0.2500 0.7569 0.7705 1\n H H2 1 0.7500 0.2507 0.9784 1\n H H3 1 0.2500 0.7493 0.0216 1\n H H4 1 0.7500 0.5581 0.7101 1\n H H5 1 0.2500 0.4420 0.2899 1\n H H6 1 0.7500 0.4540 0.2334 1\n H H7 1 0.2500 0.5460 0.7666 1\n H H8 1 0.7500 0.3081 0.6310 1\n H H9 1 0.2500 0.6919 0.3690 1\n H H10 1 0.7500 0.1171 0.7893 1\n H H11 1 0.2500 0.8829 0.2107 1\n C C12 1 0.7500 0.4096 0.8506 1\n C C13 1 0.2500 0.5904 0.1494 1\n N N14 1 0.7500 0.2450 0.8726 1\n N N15 1 0.2500 0.7550 0.1274 1\n N N16 1 0.7500 0.7908 0.5591 1\n N N17 1 0.2500 0.2092 0.4409 1\n N N18 1 0.7500 0.9669 0.4037 1\n N N19 1 0.2500 0.0331 0.5963 1\n N N20 1 0.7500 0.7309 0.9698 1\n N N21 1 0.2500 0.2691 0.0302 1\n N N22 1 0.7500 0.9665 0.5427 1\n N N23 1 0.2500 0.0335 0.4573 1\n N N24 1 0.7500 0.5680 0.9769 1\n N N25 1 0.2500 0.4320 0.0231 1\n N N26 1 0.7500 0.4266 0.7222 1\n N N27 1 0.2500 0.5734 0.2778 1\n N N28 1 0.7500 0.8891 0.9835 1\n N N29 1 0.2500 0.1109 0.0165 1\n O O30 1 0.7500 0.8233 0.2934 1\n O O31 1 0.2500 0.1767 0.7066 1\n O O32 1 0.7500 0.1365 0.4041 1\n O O33 1 0.2500 0.8635 0.5959 1\n O O34 1 0.7500 0.3210 0.1684 1\n O O35 1 0.2500 0.6790 0.8316 1\n O O36 1 0.7500 0.6308 0.4631 1\n O O37 1 0.2500 0.3692 0.5369 1\n O O38 1 0.7500 0.8115 0.6910 1\n O O39 1 0.2500 0.1885 0.3090 1\n", "output": "data_image0\n_chemical_formula_structural H12C2N16O10\n_chemical_formula_sum \"H12 C2 N16 O10\"\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.7500 0.2431 0.2295 1.0000\n H H2 1.0000 0.2500 0.7569 0.7705 1.0000\n H H3 1.0000 0.7500 0.2507 0.9784 1.0000\n H H4 1.0000 0.2500 0.7493 0.0216 1.0000\n H H5 1.0000 0.7500 0.5581 0.7101 1.0000\n H H6 1.0000 0.3362 0.4624 0.3334 1.0000\n H H7 1.0000 0.7500 0.4540 0.2334 1.0000\n H H8 1.0000 0.2500 0.5460 0.7666 1.0000\n H H9 1.0000 0.7500 0.3081 0.6310 1.0000\n H H10 1.0000 0.2500 0.6919 0.3690 1.0000\n H H11 1.0000 0.7500 0.1171 0.7893 1.0000\n H H12 1.0000 0.4224 0.9238 0.2977 1.0000\n C C1 1.0000 0.7500 0.4096 0.8506 1.0000\n C C2 1.0000 0.4892 0.6471 0.2702 1.0000\n N N1 1.0000 0.7500 0.2450 0.8726 1.0000\n N N2 1.0000 0.5131 0.8174 0.2603 1.0000\n N N3 1.0000 0.7500 0.7908 0.5591 1.0000\n N N4 1.0000 0.2500 0.2092 0.4409 1.0000\n N N5 1.0000 0.7500 0.9669 0.4037 1.0000\n N N6 1.0000 0.0026 0.9745 0.4713 1.0000\n N N7 1.0000 0.7500 0.7309 0.9698 1.0000\n N N8 1.0000 0.2500 0.2691 0.0302 1.0000\n N N9 1.0000 0.7500 0.9665 0.5427 1.0000\n N N10 1.0000 0.1539 0.0107 0.4088 1.0000\n N N11 1.0000 0.7500 0.5680 0.9769 1.0000\n N N12 1.0000 0.2500 0.4320 0.0231 1.0000\n N N13 1.0000 0.7500 0.4266 0.7222 1.0000\n N N14 1.0000 0.3493 0.5969 0.3280 1.0000\n N N15 1.0000 0.7500 0.8891 0.9835 1.0000\n N N16 1.0000 0.2500 0.1109 0.0165 1.0000\n O O1 1.0000 0.7500 0.8233 0.2934 1.0000\n O O2 1.0000 0.2500 0.1767 0.7066 1.0000\n O O3 1.0000 0.7500 0.1365 0.4041 1.0000\n O O4 1.0000 0.0030 0.8049 0.4712 1.0000\n O O5 1.0000 0.7500 0.3210 0.1684 1.0000\n O O6 1.0000 0.2500 0.6790 0.8316 1.0000\n O O7 1.0000 0.7500 0.6308 0.4631 1.0000\n O O8 1.0000 0.2500 0.3692 0.5369 1.0000\n O O9 1.0000 0.7500 0.8115 0.6910 1.0000\n O O10 1.0000 0.2500 0.1885 0.3090 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "818cf742-006a-4372-be1f-7aed0d69c18e", "mp_id": "mp-1212670", "action_prompt": "Rotate all surrounding atoms within 2.6899 angstrom of the center atom at index 7 by 96.1600 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GaGe(MoS2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGe(MoS2)4\n_chemical_formula_sum 'Ga1 Ge1 Mo4 S8'\n_cell_volume 299.2134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ge Ge1 1 0.2500 0.2500 0.2500 1\n Mo Mo2 1 0.4066 0.4066 0.4066 1\n Mo Mo3 1 0.4066 0.4066 0.7803 1\n Mo Mo4 1 0.4066 0.7803 0.4066 1\n Mo Mo5 1 0.7803 0.4066 0.4066 1\n S S6 1 0.1271 0.1271 0.1271 1\n S S7 1 0.1271 0.1271 0.6186 1\n S S8 1 0.1271 0.6186 0.1271 1\n S S9 1 0.6186 0.1271 0.1271 1\n S S10 1 0.6243 0.6243 0.6243 1\n S S11 1 0.6243 0.6243 0.1272 1\n S S12 1 0.6243 0.1272 0.6243 1\n S S13 1 0.1272 0.6243 0.6243 1\n", "output": "data_image0\n_chemical_formula_structural GaGeMo4S8\n_chemical_formula_sum \"Ga1 Ge1 Mo4 S8\"\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0304 0.9746 0.0761 1.0000\n Ge Ge1 1.0000 0.4132 0.1140 0.6581 1.0000\n Mo Mo1 1.0000 0.4066 0.4066 0.4066 1.0000\n Mo Mo2 1.0000 0.4066 0.4066 0.7803 1.0000\n Mo Mo3 1.0000 0.4066 0.7803 0.4066 1.0000\n Mo Mo4 1.0000 0.7803 0.4066 0.4066 1.0000\n S S1 1.0000 0.1271 0.1271 0.1271 1.0000\n S S2 1.0000 0.1271 0.1271 0.6186 1.0000\n S S3 1.0000 0.1271 0.6186 0.1271 1.0000\n S S4 1.0000 0.6186 0.1271 0.1271 1.0000\n S S5 1.0000 0.6243 0.6243 0.6243 1.0000\n S S6 1.0000 0.6243 0.6243 0.1272 1.0000\n S S7 1.0000 0.6243 0.1272 0.6243 1.0000\n S S8 1.0000 0.1272 0.6243 0.6243 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2a3eef4e-33f5-4d3c-9c10-62961b3a705a", "mp_id": "mp-1212757", "action_prompt": "Rotate all surrounding atoms within 3.1071 angstrom of the center atom at index 19 by 249.5844 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_EuCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuCoO3\n_chemical_formula_sum 'Eu4 Co4 O12'\n_cell_volume 211.8165\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0030 0.4669 0.2500 1\n Eu Eu1 1 0.9970 0.5331 0.7500 1\n Eu Eu2 1 0.5030 0.0331 0.7500 1\n Eu Eu3 1 0.4970 0.9669 0.2500 1\n Co Co4 1 0.0000 0.0000 -0.0000 1\n Co Co5 1 0.5000 0.5000 -0.0000 1\n Co Co6 1 0.0000 0.0000 0.5000 1\n Co Co7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.2968 0.2033 0.0313 1\n O O9 1 0.7032 0.7967 0.9687 1\n O O10 1 0.7968 0.2967 0.9687 1\n O O11 1 0.7032 0.7967 0.5313 1\n O O12 1 0.2032 0.7033 0.0313 1\n O O13 1 0.2968 0.2033 0.4687 1\n O O14 1 0.2032 0.7033 0.4687 1\n O O15 1 0.7968 0.2967 0.5313 1\n O O16 1 0.5622 0.5082 0.2500 1\n O O17 1 0.4378 0.4918 0.7500 1\n O O18 1 0.0622 0.9918 0.7500 1\n O O19 1 0.9378 0.0082 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Eu4Co4O12\n_chemical_formula_sum \"Eu4 Co4 O12\"\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2640 0.4669 0.8618 1.0000\n Eu Eu2 1.0000 0.9970 0.5331 0.7500 1.0000\n Eu Eu3 1.0000 0.5030 0.0331 0.7500 1.0000\n Eu Eu4 1.0000 0.0916 0.9669 0.5385 1.0000\n Co Co1 1.0000 0.9295 0.0000 0.9510 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.6005 0.0000 0.7766 1.0000\n Co Co4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.8680 0.2033 0.7459 1.0000\n O O2 1.0000 0.9842 0.7967 0.1528 1.0000\n O O3 1.0000 0.9516 0.2967 0.0916 1.0000\n O O4 1.0000 0.3972 0.7967 0.3054 1.0000\n O O5 1.0000 0.9006 0.7033 0.8071 1.0000\n O O6 1.0000 0.4550 0.2033 0.5933 1.0000\n O O7 1.0000 0.4876 0.7033 0.6545 1.0000\n O O8 1.0000 0.3646 0.2967 0.2442 1.0000\n O O9 1.0000 0.5622 0.5082 0.2500 1.0000\n O O10 1.0000 0.4378 0.4918 0.7500 1.0000\n O O11 1.0000 0.0622 0.9918 0.7500 1.0000\n O O12 1.0000 0.9378 0.0082 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6565ff36-823f-4ef9-926e-5b47b6056049", "mp_id": "mp-1213080", "action_prompt": "Rotate all surrounding atoms within 3.3261 angstrom of the center atom at index 6 by 204.1293 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsNbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNbCl6\n_chemical_formula_sum 'Cs2 Nb2 Cl12'\n_cell_volume 482.7361\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.8849 0.1151 0.7500 1\n Cs Cs1 1 0.1151 0.8849 0.2500 1\n Nb Nb2 1 0.5000 -0.0000 0.5000 1\n Nb Nb3 1 -0.0000 0.5000 -0.0000 1\n Cl Cl4 1 0.4634 0.6967 0.6050 1\n Cl Cl5 1 0.5366 0.3033 0.3950 1\n Cl Cl6 1 0.3033 0.5366 0.8950 1\n Cl Cl7 1 0.6967 0.4634 0.1050 1\n Cl Cl8 1 0.3700 0.2015 0.6600 1\n Cl Cl9 1 0.6300 0.7985 0.3400 1\n Cl Cl10 1 0.7985 0.6300 0.8400 1\n Cl Cl11 1 0.2015 0.3700 0.1600 1\n Cl Cl12 1 0.7962 0.8964 0.0396 1\n Cl Cl13 1 0.2038 0.1036 0.9604 1\n Cl Cl14 1 0.1036 0.2038 0.4604 1\n Cl Cl15 1 0.8964 0.7962 0.5396 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Nb2Cl12\n_chemical_formula_sum \"Cs2 Nb2 Cl12\"\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.8849 0.1151 0.7500 1.0000\n Cs Cs2 1.0000 0.1151 0.8849 0.2500 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb2 1.0000 0.1962 0.6252 0.0000 1.0000\n Cl Cl1 1.0000 0.4634 0.6967 0.6050 1.0000\n Cl Cl2 1.0000 0.5366 0.3033 0.3950 1.0000\n Cl Cl3 1.0000 0.3033 0.5366 0.8950 1.0000\n Cl Cl4 1.0000 0.6967 0.4634 0.1050 1.0000\n Cl Cl5 1.0000 0.3700 0.2015 0.6600 1.0000\n Cl Cl6 1.0000 0.6300 0.7985 0.3400 1.0000\n Cl Cl7 1.0000 0.7985 0.6300 0.8400 1.0000\n Cl Cl8 1.0000 0.2015 0.3700 0.1600 1.0000\n Cl Cl9 1.0000 0.7962 0.8964 0.0396 1.0000\n Cl Cl10 1.0000 0.2038 0.1036 0.9604 1.0000\n Cl Cl11 1.0000 0.1036 0.2038 0.4604 1.0000\n Cl Cl12 1.0000 0.8964 0.7962 0.5396 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a3c720c7-021e-4545-9123-9630a7882b40", "mp_id": "mp-1213206", "action_prompt": "Rotate all surrounding atoms within 2.3039 angstrom of the center atom at index 8 by 81.6302 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsP7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsP7\n_chemical_formula_sum 'Cs4 P28'\n_cell_volume 867.1769\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2854 0.7472 0.7463 1\n Cs Cs1 1 0.7146 0.2528 0.2463 1\n Cs Cs2 1 0.7146 0.2472 0.7463 1\n Cs Cs3 1 0.2854 0.7528 0.2463 1\n P P4 1 0.6640 0.8688 0.6140 1\n P P5 1 0.3360 0.1312 0.1140 1\n P P6 1 0.3360 0.3688 0.6140 1\n P P7 1 0.6640 0.6312 0.1140 1\n P P8 1 0.8911 0.6811 0.8408 1\n P P9 1 0.1089 0.3189 0.3408 1\n P P10 1 0.1089 0.1811 0.8408 1\n P P11 1 0.8911 0.8189 0.3408 1\n P P12 1 0.9356 0.8389 0.9995 1\n P P13 1 0.0644 0.1611 0.4995 1\n P P14 1 0.0644 0.3389 0.9995 1\n P P15 1 0.9356 0.6611 0.4995 1\n P P16 1 0.5853 0.8175 -0.0009 1\n P P17 1 0.4147 0.1825 0.4991 1\n P P18 1 0.4147 0.3175 -0.0009 1\n P P19 1 0.5853 0.6825 0.4991 1\n P P20 1 0.7505 0.9713 0.9993 1\n P P21 1 0.2495 0.0287 0.4993 1\n P P22 1 0.2495 0.4713 0.9993 1\n P P23 1 0.7505 0.5287 0.4993 1\n P P24 1 0.8909 0.8184 0.6585 1\n P P25 1 0.1091 0.1816 0.1585 1\n P P26 1 0.1091 0.3184 0.6585 1\n P P27 1 0.8909 0.6816 0.1585 1\n P P28 1 0.6642 0.6306 0.8852 1\n P P29 1 0.3358 0.3694 0.3852 1\n P P30 1 0.3358 0.1306 0.8852 1\n P P31 1 0.6642 0.8694 0.3852 1\n", "output": "data_image0\n_chemical_formula_structural Cs4P28\n_chemical_formula_sum \"Cs4 P28\"\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2854 0.7472 0.7463 1.0000\n Cs Cs2 1.0000 0.7146 0.2528 0.2463 1.0000\n Cs Cs3 1.0000 0.7146 0.2472 0.7463 1.0000\n Cs Cs4 1.0000 0.2854 0.7528 0.2463 1.0000\n P P1 1.0000 0.6640 0.8688 0.6140 1.0000\n P P2 1.0000 0.3360 0.1312 0.1140 1.0000\n P P3 1.0000 0.3360 0.3688 0.6140 1.0000\n P P4 1.0000 0.6640 0.6312 0.1140 1.0000\n P P5 1.0000 0.8911 0.6811 0.8408 1.0000\n P P6 1.0000 0.1089 0.3189 0.3408 1.0000\n P P7 1.0000 0.1089 0.1811 0.8408 1.0000\n P P8 1.0000 0.8911 0.8189 0.3408 1.0000\n P P9 1.0000 0.0600 0.6617 0.9995 1.0000\n P P10 1.0000 0.0644 0.1611 0.4995 1.0000\n P P11 1.0000 0.0644 0.3389 0.9995 1.0000\n P P12 1.0000 0.9356 0.6611 0.4995 1.0000\n P P13 1.0000 0.5853 0.8175 0.9991 1.0000\n P P14 1.0000 0.4147 0.1825 0.4991 1.0000\n P P15 1.0000 0.4147 0.3175 0.9991 1.0000\n P P16 1.0000 0.5853 0.6825 0.4991 1.0000\n P P17 1.0000 0.7505 0.9713 0.9993 1.0000\n P P18 1.0000 0.2495 0.0287 0.4993 1.0000\n P P19 1.0000 0.2495 0.4713 0.9993 1.0000\n P P20 1.0000 0.7505 0.5287 0.4993 1.0000\n P P21 1.0000 0.0324 0.7013 0.6585 1.0000\n P P22 1.0000 0.1091 0.1816 0.1585 1.0000\n P P23 1.0000 0.1091 0.3184 0.6585 1.0000\n P P24 1.0000 0.8909 0.6816 0.1585 1.0000\n P P25 1.0000 0.8061 0.8896 0.8852 1.0000\n P P26 1.0000 0.3358 0.3694 0.3852 1.0000\n P P27 1.0000 0.3358 0.1306 0.8852 1.0000\n P P28 1.0000 0.6642 0.8694 0.3852 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9a9624a8-816c-4617-aa70-c4da36edfb32", "mp_id": "mp-1213529", "action_prompt": "Rotate all surrounding atoms within 1.8163 angstrom of the center atom at index 12 by 274.7822 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ni3SnH12(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3SnH12(OF)6\n_chemical_formula_sum 'Ni3 Sn1 H12 O6 F6'\n_cell_volume 717.7239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.5000 1\n Ni Ni1 1 0.5000 0.5000 0.0000 1\n Ni Ni2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.0000 1\n H H4 1 0.7340 0.1764 0.9127 1\n H H5 1 0.2660 0.8236 0.0873 1\n H H6 1 0.8779 0.1628 0.5790 1\n H H7 1 0.1221 0.8372 0.4210 1\n H H8 1 0.5737 0.6754 0.7215 1\n H H9 1 0.4263 0.3246 0.2785 1\n H H10 1 0.9068 0.0518 0.6912 1\n H H11 1 0.0932 0.9482 0.3088 1\n H H12 1 0.6668 0.7993 0.8352 1\n H H13 1 0.3332 0.2007 0.1648 1\n H H14 1 0.8726 0.2084 0.8413 1\n H H15 1 0.1274 0.7916 0.1587 1\n O O16 1 0.8850 0.0458 0.5989 1\n O O17 1 0.1150 0.9542 0.4011 1\n O O18 1 0.5571 0.7148 0.7971 1\n O O19 1 0.4429 0.2852 0.2029 1\n O O20 1 0.8312 0.2901 0.8707 1\n O O21 1 0.1688 0.7099 0.1293 1\n F F22 1 0.9535 0.2477 0.0702 1\n F F23 1 0.0465 0.7523 0.9298 1\n F F24 1 0.9269 0.0678 0.8075 1\n F F25 1 0.0731 0.9322 0.1925 1\n F F26 1 0.7295 0.7274 0.0012 1\n F F27 1 0.2705 0.2726 0.9988 1\n", "output": "data_image0\n_chemical_formula_structural Ni3SnH12O6F6\n_chemical_formula_sum \"Ni3 Sn1 H12 O6 F6\"\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.7340 0.1764 0.9127 1.0000\n H H2 1.0000 0.2660 0.8236 0.0873 1.0000\n H H3 1.0000 0.8779 0.1628 0.5790 1.0000\n H H4 1.0000 0.1221 0.8372 0.4210 1.0000\n H H5 1.0000 0.7329 0.6770 0.7973 1.0000\n H H6 1.0000 0.4263 0.3246 0.2785 1.0000\n H H7 1.0000 0.9068 0.0518 0.6912 1.0000\n H H8 1.0000 0.0932 0.9482 0.3088 1.0000\n H H9 1.0000 0.6668 0.7993 0.8352 1.0000\n H H10 1.0000 0.3332 0.2007 0.1648 1.0000\n H H11 1.0000 0.8726 0.2084 0.8413 1.0000\n H H12 1.0000 0.1274 0.7916 0.1587 1.0000\n O O1 1.0000 0.8850 0.0458 0.5989 1.0000\n O O2 1.0000 0.1150 0.9542 0.4011 1.0000\n O O3 1.0000 0.6617 0.7143 0.7697 1.0000\n O O4 1.0000 0.4429 0.2852 0.2029 1.0000\n O O5 1.0000 0.8312 0.2901 0.8707 1.0000\n O O6 1.0000 0.1688 0.7099 0.1293 1.0000\n F F1 1.0000 0.9535 0.2477 0.0702 1.0000\n F F2 1.0000 0.0465 0.7523 0.9298 1.0000\n F F3 1.0000 0.9269 0.0678 0.8075 1.0000\n F F4 1.0000 0.0731 0.9322 0.1925 1.0000\n F F5 1.0000 0.7295 0.7274 0.0012 1.0000\n F F6 1.0000 0.2705 0.2726 0.9988 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9aa0d3e3-d66b-4c32-bd8a-e2b54be4f9ef", "mp_id": "mp-1213562", "action_prompt": "Rotate all surrounding atoms within 2.0092 angstrom of the center atom at index 4 by 172.1584 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_DyCrC6(N3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrC6(N3O2)2\n_chemical_formula_sum 'Dy2 Cr2 C12 N12 O8'\n_cell_volume 701.0319\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.6645 0.3355 0.2500 1\n Dy Dy1 1 0.3355 0.6645 0.7500 1\n Cr Cr2 1 0.0000 0.0000 0.0000 1\n Cr Cr3 1 0.0000 0.0000 0.5000 1\n C C4 1 0.8631 0.1369 0.0747 1\n C C5 1 0.1369 0.8631 0.9253 1\n C C6 1 0.1369 0.8631 0.5747 1\n C C7 1 0.8631 0.1369 0.4253 1\n C C8 1 0.8597 0.7547 0.0938 1\n C C9 1 0.1403 0.2453 0.9062 1\n C C10 1 0.1403 0.2453 0.5938 1\n C C11 1 0.2453 0.1403 0.4062 1\n C C12 1 0.8597 0.7547 0.4062 1\n C C13 1 0.7547 0.8597 0.5938 1\n C C14 1 0.7547 0.8597 0.9062 1\n C C15 1 0.2453 0.1403 0.0938 1\n N N16 1 0.7863 0.6134 0.1448 1\n N N17 1 0.2137 0.3866 0.8552 1\n N N18 1 0.2137 0.3866 0.6448 1\n N N19 1 0.3866 0.2137 0.3552 1\n N N20 1 0.7863 0.6134 0.3552 1\n N N21 1 0.6134 0.7863 0.6448 1\n N N22 1 0.6134 0.7863 0.8552 1\n N N23 1 0.3866 0.2137 0.1448 1\n N N24 1 0.7914 0.2086 0.1244 1\n N N25 1 0.2086 0.7914 0.8756 1\n N N26 1 0.2086 0.7914 0.6244 1\n N N27 1 0.7914 0.2086 0.3756 1\n O O28 1 0.1637 0.5725 0.2500 1\n O O29 1 0.8363 0.4275 0.7500 1\n O O30 1 0.4275 0.8363 0.2500 1\n O O31 1 0.5725 0.1637 0.7500 1\n O O32 1 0.3227 0.6773 0.1750 1\n O O33 1 0.6773 0.3227 0.8250 1\n O O34 1 0.6773 0.3227 0.6750 1\n O O35 1 0.3227 0.6773 0.3250 1\n", "output": "data_image0\n_chemical_formula_structural Dy2Cr2C12N12O8\n_chemical_formula_sum \"Dy2 Cr2 C12 N12 O8\"\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.6645 0.3355 0.2500 1.0000\n Dy Dy2 1.0000 0.3355 0.6645 0.7500 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.8631 0.1369 0.0747 1.0000\n C C2 1.0000 0.1369 0.8631 0.9253 1.0000\n C C3 1.0000 0.1369 0.8631 0.5747 1.0000\n C C4 1.0000 0.8631 0.1369 0.4253 1.0000\n C C5 1.0000 0.8597 0.7547 0.0938 1.0000\n C C6 1.0000 0.1403 0.2453 0.9062 1.0000\n C C7 1.0000 0.1403 0.2453 0.5938 1.0000\n C C8 1.0000 0.2453 0.1403 0.4062 1.0000\n C C9 1.0000 0.8597 0.7547 0.4062 1.0000\n C C10 1.0000 0.7547 0.8597 0.5938 1.0000\n C C11 1.0000 0.7547 0.8597 0.9062 1.0000\n C C12 1.0000 0.2453 0.1403 0.0938 1.0000\n N N1 1.0000 0.7863 0.6134 0.1448 1.0000\n N N2 1.0000 0.2137 0.3866 0.8552 1.0000\n N N3 1.0000 0.2137 0.3866 0.6448 1.0000\n N N4 1.0000 0.3866 0.2137 0.3552 1.0000\n N N5 1.0000 0.7863 0.6134 0.3552 1.0000\n N N6 1.0000 0.6134 0.7863 0.6448 1.0000\n N N7 1.0000 0.6134 0.7863 0.8552 1.0000\n N N8 1.0000 0.3866 0.2137 0.1448 1.0000\n N N9 1.0000 0.0175 0.2086 0.0338 1.0000\n N N10 1.0000 0.2086 0.7914 0.8756 1.0000\n N N11 1.0000 0.2086 0.7914 0.6244 1.0000\n N N12 1.0000 0.7914 0.2086 0.3756 1.0000\n O O1 1.0000 0.1637 0.5725 0.2500 1.0000\n O O2 1.0000 0.8363 0.4275 0.7500 1.0000\n O O3 1.0000 0.4275 0.8363 0.2500 1.0000\n O O4 1.0000 0.5725 0.1637 0.7500 1.0000\n O O5 1.0000 0.3227 0.6773 0.1750 1.0000\n O O6 1.0000 0.6773 0.3227 0.8250 1.0000\n O O7 1.0000 0.6773 0.3227 0.6750 1.0000\n O O8 1.0000 0.3227 0.6773 0.3250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1de9bc71-b1ab-4a38-a667-6d68ebdcd470", "mp_id": "mp-1213790", "action_prompt": "Rotate all surrounding atoms within 2.5987 angstrom of the center atom at index 24 by 94.2914 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co2BO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2BO4\n_chemical_formula_sum 'Co8 B4 O16'\n_cell_volume 273.4814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2500 0.6189 0.5706 1\n Co Co1 1 0.7500 0.3811 0.4294 1\n Co Co2 1 0.7500 0.8811 0.0706 1\n Co Co3 1 0.2500 0.1189 0.9294 1\n Co Co4 1 0.2500 0.6031 0.2003 1\n Co Co5 1 0.7500 0.3969 0.7997 1\n Co Co6 1 0.7500 0.8969 0.7003 1\n Co Co7 1 0.2500 0.1031 0.2997 1\n B B8 1 0.2500 0.6630 0.8817 1\n B B9 1 0.7500 0.3370 0.1183 1\n B B10 1 0.7500 0.8370 0.3817 1\n B B11 1 0.2500 0.1630 0.6183 1\n O O12 1 0.2500 0.0167 0.1237 1\n O O13 1 0.7500 0.9833 0.8763 1\n O O14 1 0.7500 0.4833 0.6237 1\n O O15 1 0.2500 0.5167 0.3763 1\n O O16 1 0.2500 0.7462 0.7574 1\n O O17 1 0.7500 0.2538 0.2426 1\n O O18 1 0.7500 0.7538 0.2574 1\n O O19 1 0.2500 0.2462 0.7426 1\n O O20 1 0.2500 0.5137 0.8698 1\n O O21 1 0.7500 0.4863 0.1302 1\n O O22 1 0.7500 0.9863 0.3698 1\n O O23 1 0.2500 0.0137 0.6302 1\n O O24 1 0.2500 0.7271 0.0157 1\n O O25 1 0.7500 0.2729 0.9843 1\n O O26 1 0.7500 0.7729 0.5157 1\n O O27 1 0.2500 0.2271 0.4843 1\n", "output": "data_image0\n_chemical_formula_structural Co8B4O16\n_chemical_formula_sum \"Co8 B4 O16\"\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.2500 0.6189 0.5706 1.0000\n Co Co2 1.0000 0.7500 0.3811 0.4294 1.0000\n Co Co3 1.0000 0.7500 0.7712 0.8604 1.0000\n Co Co4 1.0000 0.2500 0.1189 0.9294 1.0000\n Co Co5 1.0000 0.2500 0.9233 0.1236 1.0000\n Co Co6 1.0000 0.7500 0.3969 0.7997 1.0000\n Co Co7 1.0000 0.7500 0.8969 0.7003 1.0000\n Co Co8 1.0000 0.2500 0.1031 0.2997 1.0000\n B B1 1.0000 0.2500 0.6090 0.0138 1.0000\n B B2 1.0000 0.7500 0.3370 0.1183 1.0000\n B B3 1.0000 0.7500 0.8370 0.3817 1.0000\n B B4 1.0000 0.2500 0.1630 0.6183 1.0000\n O O1 1.0000 0.2500 0.0167 0.1237 1.0000\n O O2 1.0000 0.7500 0.9833 0.8763 1.0000\n O O3 1.0000 0.7500 0.4833 0.6237 1.0000\n O O4 1.0000 0.2500 0.5167 0.3763 1.0000\n O O5 1.0000 0.2500 0.4769 0.9415 1.0000\n O O6 1.0000 0.7500 0.2538 0.2426 1.0000\n O O7 1.0000 0.7500 0.7538 0.2574 1.0000\n O O8 1.0000 0.2500 0.2462 0.7426 1.0000\n O O9 1.0000 0.2500 0.6081 0.1613 1.0000\n O O10 1.0000 0.7500 0.4863 0.1302 1.0000\n O O11 1.0000 0.7500 0.9863 0.3698 1.0000\n O O12 1.0000 0.2500 0.0137 0.6302 1.0000\n O O13 1.0000 0.2500 0.7271 0.0157 1.0000\n O O14 1.0000 0.7500 0.2729 0.9843 1.0000\n O O15 1.0000 0.7500 0.7729 0.5157 1.0000\n O O16 1.0000 0.2500 0.2271 0.4843 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2b7834ea-5dc7-4bbe-9f47-3c0dc3e39f0d", "mp_id": "mp-1214336", "action_prompt": "Rotate all surrounding atoms within 2.7009 angstrom of the center atom at index 15 by 292.1731 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaSmCuBO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSmCuBO5\n_chemical_formula_sum 'Ba2 Sm2 Cu2 B2 O10'\n_cell_volume 231.8688\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0078 1\n Ba Ba1 1 0.5000 0.5000 0.0078 1\n Sm Sm2 1 0.0000 0.0000 0.5132 1\n Sm Sm3 1 0.5000 0.5000 0.5132 1\n Cu Cu4 1 0.5000 0.0000 0.7319 1\n Cu Cu5 1 0.0000 0.5000 0.7319 1\n B B6 1 0.5000 0.0000 0.2530 1\n B B7 1 0.0000 0.5000 0.2530 1\n O O8 1 0.1563 0.6563 0.3403 1\n O O9 1 0.8437 0.3437 0.3403 1\n O O10 1 0.3437 0.1563 0.3403 1\n O O11 1 0.6563 0.8437 0.3403 1\n O O12 1 0.5000 0.0000 0.0687 1\n O O13 1 0.0000 0.5000 0.0687 1\n O O14 1 0.2525 0.7525 0.7138 1\n O O15 1 0.7475 0.2475 0.7138 1\n O O16 1 0.2475 0.2525 0.7138 1\n O O17 1 0.7525 0.7475 0.7138 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Sm2Cu2B2O10\n_chemical_formula_sum \"Ba2 Sm2 Cu2 B2 O10\"\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0078 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.0078 1.0000\n Sm Sm1 1.0000 0.0000 0.4092 0.4712 1.0000\n Sm Sm2 1.0000 0.5000 0.5979 0.8084 1.0000\n Cu Cu1 1.0000 0.5000 0.1310 0.5537 1.0000\n Cu Cu2 1.0000 0.0000 0.3197 0.8909 1.0000\n B B1 1.0000 0.5000 0.0000 0.2530 1.0000\n B B2 1.0000 0.0000 0.5000 0.2530 1.0000\n O O1 1.0000 0.1563 0.6563 0.3403 1.0000\n O O2 1.0000 0.8437 0.3437 0.3403 1.0000\n O O3 1.0000 0.3437 0.1563 0.3403 1.0000\n O O4 1.0000 0.6563 0.8437 0.3403 1.0000\n O O5 1.0000 0.5000 0.0000 0.0687 1.0000\n O O6 1.0000 0.0000 0.5000 0.0687 1.0000\n O O7 1.0000 0.2525 0.7525 0.7138 1.0000\n O O8 1.0000 0.7475 0.2475 0.7138 1.0000\n O O9 1.0000 0.2475 0.2525 0.7138 1.0000\n O O10 1.0000 0.7525 0.7475 0.7138 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2ef44e9-3065-4bc7-8b95-59e4d1daee47", "mp_id": "mp-1214464", "action_prompt": "Rotate all surrounding atoms within 2.7486 angstrom of the center atom at index 20 by 181.2195 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaNb(O6F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNb(O6F)2\n_chemical_formula_sum 'Ca2 Nb2 O24 F4'\n_cell_volume 309.9679\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.5221 0.5221 0.1882 1\n O O5 1 0.7677 0.1882 0.5221 1\n O O6 1 0.1882 0.7677 0.5221 1\n O O7 1 0.5221 0.1882 0.5221 1\n O O8 1 0.9823 0.2279 0.5618 1\n O O9 1 0.2279 0.2279 0.5618 1\n O O10 1 0.5221 0.5221 0.7677 1\n O O11 1 0.1882 0.5221 0.7677 1\n O O12 1 0.2279 0.5618 0.2279 1\n O O13 1 0.9823 0.5618 0.2279 1\n O O14 1 0.7677 0.5221 0.1882 1\n O O15 1 0.2279 0.9823 0.2279 1\n O O16 1 0.5618 0.9823 0.2279 1\n O O17 1 0.5221 0.7677 0.5221 1\n O O18 1 0.5618 0.2279 0.9823 1\n O O19 1 0.2279 0.2279 0.9823 1\n O O20 1 0.1882 0.5221 0.5221 1\n O O21 1 0.5221 0.1882 0.7677 1\n O O22 1 0.7677 0.5221 0.5221 1\n O O23 1 0.5221 0.7677 0.1882 1\n O O24 1 0.2279 0.5618 0.9823 1\n O O25 1 0.5618 0.2279 0.2279 1\n O O26 1 0.2279 0.9823 0.5618 1\n O O27 1 0.9823 0.2279 0.2279 1\n F F28 1 0.8750 0.8750 0.8750 1\n F F29 1 0.3750 0.8750 0.8750 1\n F F30 1 0.8750 0.3750 0.8750 1\n F F31 1 0.8750 0.8750 0.3750 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Nb2O24F4\n_chemical_formula_sum \"Ca2 Nb2 O24 F4\"\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.7500 0.7500 1.0000\n Nb Nb1 1.0000 0.8941 0.5518 0.5000 1.0000\n Nb Nb2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.0769 0.7406 0.1882 1.0000\n O O2 1.0000 0.7677 0.1882 0.5221 1.0000\n O O3 1.0000 0.1942 0.2735 0.5221 1.0000\n O O4 1.0000 0.8502 0.8518 0.5221 1.0000\n O O5 1.0000 0.9823 0.2279 0.5618 1.0000\n O O6 1.0000 0.1156 0.7918 0.5618 1.0000\n O O7 1.0000 0.5221 0.5221 0.7677 1.0000\n O O8 1.0000 0.0275 0.3554 0.7677 1.0000\n O O9 1.0000 0.3423 0.6806 0.2279 1.0000\n O O10 1.0000 0.9823 0.5618 0.2279 1.0000\n O O11 1.0000 0.7677 0.5221 0.1882 1.0000\n O O12 1.0000 0.2279 0.9823 0.2279 1.0000\n O O13 1.0000 0.5618 0.9823 0.2279 1.0000\n O O14 1.0000 0.5221 0.7677 0.5221 1.0000\n O O15 1.0000 0.5618 0.2279 0.9823 1.0000\n O O16 1.0000 0.2279 0.2279 0.9823 1.0000\n O O17 1.0000 0.1882 0.5221 0.5221 1.0000\n O O18 1.0000 0.5221 0.1882 0.7677 1.0000\n O O19 1.0000 0.7677 0.5221 0.5221 1.0000\n O O20 1.0000 0.5221 0.7677 0.1882 1.0000\n O O21 1.0000 0.2279 0.5618 0.9823 1.0000\n O O22 1.0000 0.5618 0.2279 0.2279 1.0000\n O O23 1.0000 0.2279 0.9823 0.5618 1.0000\n O O24 1.0000 0.9823 0.2279 0.2279 1.0000\n F F1 1.0000 0.8750 0.8750 0.8750 1.0000\n F F2 1.0000 0.3750 0.8750 0.8750 1.0000\n F F3 1.0000 0.2754 0.4145 0.8750 1.0000\n F F4 1.0000 0.6148 0.2479 0.3750 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "349ef0db-5907-45e6-9758-3597aaa1adf2", "mp_id": "mp-1214610", "action_prompt": "Rotate all surrounding atoms within 3.0711 angstrom of the center atom at index 4 by 270.2179 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaC12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaC12\n_chemical_formula_sum 'Ca1 C12'\n_cell_volume 718.5992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n C C1 1 0.6187 0.4999 0.5000 1\n C C2 1 0.3813 0.5001 0.5000 1\n C C3 1 0.5271 0.8135 0.0000 1\n C C4 1 0.8812 0.4999 0.5000 1\n C C5 1 0.4729 0.1865 0.0000 1\n C C6 1 0.1188 0.5001 0.5000 1\n C C7 1 0.0000 0.5000 0.6662 1\n C C8 1 0.2863 0.8135 0.0000 1\n C C9 1 0.0000 0.5000 0.3338 1\n C C10 1 0.7137 0.1865 0.0000 1\n C C11 1 0.5000 0.5000 0.3338 1\n C C12 1 0.5000 0.5000 0.6662 1\n", "output": "data_image0\n_chemical_formula_structural CaC12\n_chemical_formula_sum \"Ca1 C12\"\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.8802 0.4999 0.4481 1.0000\n C C2 1.0000 0.8794 0.5001 0.4011 1.0000\n C C3 1.0000 0.5271 0.8135 0.0000 1.0000\n C C4 1.0000 0.8812 0.4999 0.5000 1.0000\n C C5 1.0000 0.4729 0.1865 0.0000 1.0000\n C C6 1.0000 0.8784 0.5001 0.3492 1.0000\n C C7 1.0000 0.0000 0.5000 0.6662 1.0000\n C C8 1.0000 0.2863 0.8135 0.0000 1.0000\n C C9 1.0000 0.0000 0.5000 0.3338 1.0000\n C C10 1.0000 0.7137 0.1865 0.0000 1.0000\n C C11 1.0000 0.5000 0.5000 0.3338 1.0000\n C C12 1.0000 0.5000 0.5000 0.6662 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3c0c579d-cd81-4113-8c34-f68b580daf2a", "mp_id": "mp-1214788", "action_prompt": "Rotate all surrounding atoms within 2.9844 angstrom of the center atom at index 12 by 283.7084 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO3\n_chemical_formula_sum 'Ba14 Pt14 O42'\n_cell_volume 1042.8134\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.8939 1\n Ba Ba1 1 0.0000 0.0000 0.1061 1\n Ba Ba2 1 0.0000 0.0000 0.3939 1\n Ba Ba3 1 0.0000 0.0000 0.6061 1\n Ba Ba4 1 0.6667 0.3333 0.8181 1\n Ba Ba5 1 0.3333 0.6667 0.1819 1\n Ba Ba6 1 0.3333 0.6667 0.3181 1\n Ba Ba7 1 0.6667 0.3333 0.6819 1\n Ba Ba8 1 0.6667 0.3333 0.2500 1\n Ba Ba9 1 0.3333 0.6667 0.7500 1\n Ba Ba10 1 0.6667 0.3333 0.9583 1\n Ba Ba11 1 0.3333 0.6667 0.0417 1\n Ba Ba12 1 0.3333 0.6667 0.4583 1\n Ba Ba13 1 0.6667 0.3333 0.5417 1\n Pt Pt14 1 0.0000 0.0000 0.7901 1\n Pt Pt15 1 0.0000 0.0000 0.2099 1\n Pt Pt16 1 0.0000 0.0000 0.2901 1\n Pt Pt17 1 0.0000 0.0000 0.7099 1\n Pt Pt18 1 0.0000 0.0000 0.0000 1\n Pt Pt19 1 0.0000 0.0000 0.5000 1\n Pt Pt20 1 0.6667 0.3333 0.4362 1\n Pt Pt21 1 0.3333 0.6667 0.5638 1\n Pt Pt22 1 0.3333 0.6667 0.9362 1\n Pt Pt23 1 0.6667 0.3333 0.0638 1\n Pt Pt24 1 0.6667 0.3333 0.3564 1\n Pt Pt25 1 0.3333 0.6667 0.6436 1\n Pt Pt26 1 0.3333 0.6667 0.8564 1\n Pt Pt27 1 0.6667 0.3333 0.1436 1\n O O28 1 0.8206 0.1794 0.3171 1\n O O29 1 0.1794 0.8206 0.6829 1\n O O30 1 0.3587 0.1794 0.3171 1\n O O31 1 0.1794 0.8206 0.8171 1\n O O32 1 0.6413 0.8206 0.6829 1\n O O33 1 0.8206 0.1794 0.1829 1\n O O34 1 0.8206 0.6413 0.3171 1\n O O35 1 0.6413 0.8206 0.8171 1\n O O36 1 0.1794 0.3587 0.6829 1\n O O37 1 0.3587 0.1794 0.1829 1\n O O38 1 0.1794 0.3587 0.8171 1\n O O39 1 0.8206 0.6413 0.1829 1\n O O40 1 0.8521 0.1479 0.7500 1\n O O41 1 0.1479 0.8521 0.2500 1\n O O42 1 0.2959 0.1479 0.7500 1\n O O43 1 0.7041 0.8521 0.2500 1\n O O44 1 0.8521 0.7041 0.7500 1\n O O45 1 0.1479 0.2959 0.2500 1\n O O46 1 0.4831 0.5169 0.8956 1\n O O47 1 0.5169 0.4831 0.1044 1\n O O48 1 0.0337 0.5169 0.8956 1\n O O49 1 0.5169 0.4831 0.3956 1\n O O50 1 0.9663 0.4831 0.1044 1\n O O51 1 0.4831 0.5169 0.6044 1\n O O52 1 0.4831 0.9663 0.8956 1\n O O53 1 0.9663 0.4831 0.3956 1\n O O54 1 0.5169 0.0337 0.1044 1\n O O55 1 0.0337 0.5169 0.6044 1\n O O56 1 0.5169 0.0337 0.3956 1\n O O57 1 0.4831 0.9663 0.6044 1\n O O58 1 0.8490 0.1510 0.4605 1\n O O59 1 0.1510 0.8490 0.5395 1\n O O60 1 0.3020 0.1510 0.4605 1\n O O61 1 0.1510 0.8490 0.9605 1\n O O62 1 0.6980 0.8490 0.5395 1\n O O63 1 0.8490 0.1510 0.0395 1\n O O64 1 0.8490 0.6980 0.4605 1\n O O65 1 0.6980 0.8490 0.9605 1\n O O66 1 0.1510 0.3020 0.5395 1\n O O67 1 0.3020 0.1510 0.0395 1\n O O68 1 0.1510 0.3020 0.9605 1\n O O69 1 0.8490 0.6980 0.0395 1\n", "output": "data_image0\n_chemical_formula_structural Ba14Pt14O42\n_chemical_formula_sum \"Ba14 Pt14 O42\"\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.8939 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.1061 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.3939 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.6061 1.0000\n Ba Ba5 1.0000 0.6667 0.3333 0.8181 1.0000\n Ba Ba6 1.0000 0.3333 0.6667 0.1819 1.0000\n Ba Ba7 1.0000 0.3333 0.6667 0.3181 1.0000\n Ba Ba8 1.0000 0.6667 0.3333 0.6819 1.0000\n Ba Ba9 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba10 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba11 1.0000 0.6667 0.3333 0.9583 1.0000\n Ba Ba12 1.0000 0.3333 0.6667 0.0417 1.0000\n Ba Ba13 1.0000 0.3333 0.6667 0.4583 1.0000\n Ba Ba14 1.0000 0.6667 0.3333 0.5417 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.7901 1.0000\n Pt Pt2 1.0000 0.0000 0.0000 0.2099 1.0000\n Pt Pt3 1.0000 0.0000 0.0000 0.2901 1.0000\n Pt Pt4 1.0000 0.0000 0.0000 0.7099 1.0000\n Pt Pt5 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt6 1.0000 0.0000 0.0000 0.5000 1.0000\n Pt Pt7 1.0000 0.6667 0.3333 0.4362 1.0000\n Pt Pt8 1.0000 0.3333 0.6667 0.5638 1.0000\n Pt Pt9 1.0000 0.3333 0.6667 0.9362 1.0000\n Pt Pt10 1.0000 0.6667 0.3333 0.0638 1.0000\n Pt Pt11 1.0000 0.6667 0.3333 0.3564 1.0000\n Pt Pt12 1.0000 0.3333 0.6667 0.6436 1.0000\n Pt Pt13 1.0000 0.3333 0.6667 0.8564 1.0000\n Pt Pt14 1.0000 0.6667 0.3333 0.1436 1.0000\n O O1 1.0000 0.8206 0.1794 0.3171 1.0000\n O O2 1.0000 0.1794 0.8206 0.6829 1.0000\n O O3 1.0000 0.3587 0.1794 0.3171 1.0000\n O O4 1.0000 0.1794 0.8206 0.8171 1.0000\n O O5 1.0000 0.6413 0.8206 0.6829 1.0000\n O O6 1.0000 0.8206 0.1794 0.1829 1.0000\n O O7 1.0000 0.8206 0.6413 0.3171 1.0000\n O O8 1.0000 0.6413 0.8206 0.8171 1.0000\n O O9 1.0000 0.1794 0.3587 0.6829 1.0000\n O O10 1.0000 0.3587 0.1794 0.1829 1.0000\n O O11 1.0000 0.1794 0.3587 0.8171 1.0000\n O O12 1.0000 0.8206 0.6413 0.1829 1.0000\n O O13 1.0000 0.8521 0.1479 0.7500 1.0000\n O O14 1.0000 0.1479 0.8521 0.2500 1.0000\n O O15 1.0000 0.2959 0.1479 0.7500 1.0000\n O O16 1.0000 0.7041 0.8521 0.2500 1.0000\n O O17 1.0000 0.8521 0.7041 0.7500 1.0000\n O O18 1.0000 0.1479 0.2959 0.2500 1.0000\n O O19 1.0000 0.4831 0.5169 0.8956 1.0000\n O O20 1.0000 0.5169 0.4831 0.1044 1.0000\n O O21 1.0000 0.0337 0.5169 0.8956 1.0000\n O O22 1.0000 0.6700 0.4831 0.4882 1.0000\n O O23 1.0000 0.9663 0.4831 0.1044 1.0000\n O O24 1.0000 0.4831 0.5169 0.6044 1.0000\n O O25 1.0000 0.4831 0.9663 0.8956 1.0000\n O O26 1.0000 0.7766 0.4831 0.5614 1.0000\n O O27 1.0000 0.5169 0.0337 0.1044 1.0000\n O O28 1.0000 0.0337 0.5169 0.6044 1.0000\n O O29 1.0000 0.4986 0.0337 0.5248 1.0000\n O O30 1.0000 0.4831 0.9663 0.6044 1.0000\n O O31 1.0000 0.2460 0.1510 0.5847 1.0000\n O O32 1.0000 0.1510 0.8490 0.5395 1.0000\n O O33 1.0000 0.1164 0.1510 0.4957 1.0000\n O O34 1.0000 0.1510 0.8490 0.9605 1.0000\n O O35 1.0000 0.6980 0.8490 0.5395 1.0000\n O O36 1.0000 0.8490 0.1510 0.0395 1.0000\n O O37 1.0000 0.4546 0.6980 0.5402 1.0000\n O O38 1.0000 0.6980 0.8490 0.9605 1.0000\n O O39 1.0000 0.1510 0.3020 0.5395 1.0000\n O O40 1.0000 0.3020 0.1510 0.0395 1.0000\n O O41 1.0000 0.1510 0.3020 0.9605 1.0000\n O O42 1.0000 0.8490 0.6980 0.0395 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6426d881-e369-4fc2-a563-dd84e3968d86", "mp_id": "mp-1214890", "action_prompt": "Rotate all surrounding atoms within 2.8646 angstrom of the center atom at index 17 by 279.6342 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlCo(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCo(OF)6\n_chemical_formula_sum 'Al2 Co2 O12 F12'\n_cell_volume 345.1351\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.5000 0.0000 1\n Al Al1 1 0.5000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.5000 1\n O O4 1 0.6860 0.4565 0.4565 1\n O O5 1 0.3140 0.5435 0.5435 1\n O O6 1 0.0000 0.8511 0.1489 1\n O O7 1 0.0000 0.1489 0.8511 1\n O O8 1 0.1760 0.8531 0.8531 1\n O O9 1 0.8240 0.1469 0.1469 1\n O O10 1 0.7489 0.8868 0.8868 1\n O O11 1 0.2511 0.1132 0.1132 1\n O O12 1 0.9585 0.5308 0.7286 1\n O O13 1 0.0415 0.4692 0.2714 1\n O O14 1 0.0415 0.2714 0.4692 1\n O O15 1 0.9585 0.7286 0.5308 1\n F F16 1 0.5828 0.5199 0.7838 1\n F F17 1 0.4172 0.4801 0.2162 1\n F F18 1 0.4172 0.2162 0.4801 1\n F F19 1 0.5828 0.7838 0.5199 1\n F F20 1 0.7911 0.5944 0.0864 1\n F F21 1 0.2089 0.4056 0.9136 1\n F F22 1 0.2089 0.9136 0.4056 1\n F F23 1 0.7911 0.0864 0.5944 1\n F F24 1 0.3732 0.7132 0.0296 1\n F F25 1 0.6268 0.2868 0.9704 1\n F F26 1 0.6268 0.9704 0.2868 1\n F F27 1 0.3732 0.0296 0.7132 1\n", "output": "data_image0\n_chemical_formula_structural Al2Co2O12F12\n_chemical_formula_sum \"Al2 Co2 O12 F12\"\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5023 0.3883 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.3699 0.3348 0.4565 1.0000\n O O2 1.0000 0.4243 0.6225 0.5435 1.0000\n O O3 1.0000 0.0000 0.8511 0.1489 1.0000\n O O4 1.0000 0.0000 0.1489 0.8511 1.0000\n O O5 1.0000 0.1760 0.8531 0.8531 1.0000\n O O6 1.0000 0.8240 0.1469 0.1469 1.0000\n O O7 1.0000 0.7489 0.8868 0.8868 1.0000\n O O8 1.0000 0.2511 0.1132 0.1132 1.0000\n O O9 1.0000 0.9585 0.5308 0.7286 1.0000\n O O10 1.0000 0.3388 0.7453 0.2714 1.0000\n O O11 1.0000 0.0415 0.2714 0.4692 1.0000\n O O12 1.0000 0.9585 0.7286 0.5308 1.0000\n F F1 1.0000 0.5828 0.5199 0.7838 1.0000\n F F2 1.0000 0.4172 0.4801 0.2162 1.0000\n F F3 1.0000 0.4172 0.2162 0.4801 1.0000\n F F4 1.0000 0.5828 0.7838 0.5199 1.0000\n F F5 1.0000 0.6581 0.2232 0.0864 1.0000\n F F6 1.0000 0.1361 0.7341 0.9136 1.0000\n F F7 1.0000 0.2089 0.9136 0.4056 1.0000\n F F8 1.0000 0.7911 0.0864 0.5944 1.0000\n F F9 1.0000 0.7816 0.5227 0.0296 1.0000\n F F10 1.0000 0.0125 0.4346 0.9704 1.0000\n F F11 1.0000 0.6268 0.9704 0.2868 1.0000\n F F12 1.0000 0.3732 0.0296 0.7132 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "87042437-ec45-46ce-8f41-b136530b4d6c", "mp_id": "mp-1214936", "action_prompt": "Rotate all surrounding atoms within 2.4637 angstrom of the center atom at index 37 by 98.1764 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Be3Co2(NF6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be3Co2(NF6)2\n_chemical_formula_sum 'Be12 Co8 N8 F48'\n_cell_volume 974.8468\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0201 0.2103 0.3755 1\n Be Be1 1 0.4799 0.7897 0.8755 1\n Be Be2 1 0.9799 0.7103 0.1245 1\n Be Be3 1 0.3755 0.0201 0.2103 1\n Be Be4 1 0.5201 0.2897 0.6245 1\n Be Be5 1 0.8755 0.4799 0.7897 1\n Be Be6 1 0.1245 0.9799 0.7103 1\n Be Be7 1 0.6245 0.5201 0.2897 1\n Be Be8 1 0.2103 0.3755 0.0201 1\n Be Be9 1 0.7103 0.1245 0.9799 1\n Be Be10 1 0.2897 0.6245 0.5201 1\n Be Be11 1 0.7897 0.8755 0.4799 1\n Co Co12 1 0.3372 0.3372 0.3372 1\n Co Co13 1 0.1628 0.6628 0.8372 1\n Co Co14 1 0.6628 0.8372 0.1628 1\n Co Co15 1 0.8372 0.1628 0.6628 1\n Co Co16 1 0.6066 0.6066 0.6066 1\n Co Co17 1 0.8934 0.3934 0.1066 1\n Co Co18 1 0.3934 0.1066 0.8934 1\n Co Co19 1 0.1066 0.8934 0.3934 1\n N N20 1 0.0439 0.0439 0.0439 1\n N N21 1 0.4561 0.9561 0.5439 1\n N N22 1 0.9561 0.5439 0.4561 1\n N N23 1 0.5439 0.4561 0.9561 1\n N N24 1 0.8177 0.8177 0.8177 1\n N N25 1 0.6823 0.1823 0.3177 1\n N N26 1 0.1823 0.3177 0.6823 1\n N N27 1 0.3177 0.6823 0.1823 1\n F F28 1 0.0157 0.0573 0.3342 1\n F F29 1 0.4843 0.9427 0.8342 1\n F F30 1 0.9843 0.5573 0.1658 1\n F F31 1 0.3342 0.0157 0.0573 1\n F F32 1 0.5157 0.4427 0.6658 1\n F F33 1 0.8342 0.4843 0.9427 1\n F F34 1 0.1658 0.9843 0.5573 1\n F F35 1 0.6658 0.5157 0.4427 1\n F F36 1 0.0573 0.3342 0.0157 1\n F F37 1 0.5573 0.1658 0.9843 1\n F F38 1 0.4427 0.6658 0.5157 1\n F F39 1 0.9427 0.8342 0.4843 1\n F F40 1 0.2723 0.4936 0.4347 1\n F F41 1 0.2277 0.5064 0.9347 1\n F F42 1 0.7277 0.9936 0.0653 1\n F F43 1 0.4347 0.2723 0.4936 1\n F F44 1 0.7723 0.0064 0.5653 1\n F F45 1 0.9347 0.2277 0.5064 1\n F F46 1 0.0653 0.7277 0.9936 1\n F F47 1 0.5653 0.7723 0.0064 1\n F F48 1 0.4936 0.4347 0.2723 1\n F F49 1 0.9936 0.0653 0.7277 1\n F F50 1 0.0064 0.5653 0.7723 1\n F F51 1 0.5064 0.9347 0.2277 1\n F F52 1 0.0469 0.8006 0.2339 1\n F F53 1 0.4531 0.1994 0.7339 1\n F F54 1 0.9531 0.3006 0.2661 1\n F F55 1 0.2339 0.0469 0.8006 1\n F F56 1 0.5469 0.6994 0.7661 1\n F F57 1 0.7339 0.4531 0.1994 1\n F F58 1 0.2661 0.9531 0.3006 1\n F F59 1 0.7661 0.5469 0.6994 1\n F F60 1 0.8006 0.2339 0.0469 1\n F F61 1 0.3006 0.2661 0.9531 1\n F F62 1 0.6994 0.7661 0.5469 1\n F F63 1 0.1994 0.7339 0.4531 1\n F F64 1 0.1703 0.2524 0.3963 1\n F F65 1 0.3297 0.7476 0.8963 1\n F F66 1 0.8297 0.7524 0.1037 1\n F F67 1 0.3963 0.1703 0.2524 1\n F F68 1 0.6703 0.2476 0.6037 1\n F F69 1 0.8963 0.3297 0.7476 1\n F F70 1 0.1037 0.8297 0.7524 1\n F F71 1 0.6037 0.6703 0.2476 1\n F F72 1 0.2524 0.3963 0.1703 1\n F F73 1 0.7524 0.1037 0.8297 1\n F F74 1 0.2476 0.6037 0.6703 1\n F F75 1 0.7476 0.8963 0.3297 1\n", "output": "data_image0\n_chemical_formula_structural Be12Co8N8F48\n_chemical_formula_sum \"Be12 Co8 N8 F48\"\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.0201 0.2103 0.3755 1.0000\n Be Be2 1.0000 0.4799 0.7897 0.8755 1.0000\n Be Be3 1.0000 0.9799 0.7103 0.1245 1.0000\n Be Be4 1.0000 0.3755 0.0201 0.2103 1.0000\n Be Be5 1.0000 0.5201 0.2897 0.6245 1.0000\n Be Be6 1.0000 0.8755 0.4799 0.7897 1.0000\n Be Be7 1.0000 0.1245 0.9799 0.7103 1.0000\n Be Be8 1.0000 0.6245 0.5201 0.2897 1.0000\n Be Be9 1.0000 0.2103 0.3755 0.0201 1.0000\n Be Be10 1.0000 0.5765 0.3231 0.9799 1.0000\n Be Be11 1.0000 0.2897 0.6245 0.5201 1.0000\n Be Be12 1.0000 0.7897 0.8755 0.4799 1.0000\n Co Co1 1.0000 0.3372 0.3372 0.3372 1.0000\n Co Co2 1.0000 0.1628 0.6628 0.8372 1.0000\n Co Co3 1.0000 0.6628 0.8372 0.1628 1.0000\n Co Co4 1.0000 0.8372 0.1628 0.6628 1.0000\n Co Co5 1.0000 0.6066 0.6066 0.6066 1.0000\n Co Co6 1.0000 0.8934 0.3934 0.1066 1.0000\n Co Co7 1.0000 0.6393 0.0120 0.8934 1.0000\n Co Co8 1.0000 0.1066 0.8934 0.3934 1.0000\n N N1 1.0000 0.0439 0.0439 0.0439 1.0000\n N N2 1.0000 0.4561 0.9561 0.5439 1.0000\n N N3 1.0000 0.9561 0.5439 0.4561 1.0000\n N N4 1.0000 0.5439 0.4561 0.9561 1.0000\n N N5 1.0000 0.8177 0.8177 0.8177 1.0000\n N N6 1.0000 0.6823 0.1823 0.3177 1.0000\n N N7 1.0000 0.1823 0.3177 0.6823 1.0000\n N N8 1.0000 0.3177 0.6823 0.1823 1.0000\n F F1 1.0000 0.0157 0.0573 0.3342 1.0000\n F F2 1.0000 0.4843 0.9427 0.8342 1.0000\n F F3 1.0000 0.9843 0.5573 0.1658 1.0000\n F F4 1.0000 0.3342 0.0157 0.0573 1.0000\n F F5 1.0000 0.5157 0.4427 0.6658 1.0000\n F F6 1.0000 0.8342 0.4843 0.9427 1.0000\n F F7 1.0000 0.1658 0.9843 0.5573 1.0000\n F F8 1.0000 0.6658 0.5157 0.4427 1.0000\n F F9 1.0000 0.0573 0.3342 0.0157 1.0000\n F F10 1.0000 0.5573 0.1658 0.9843 1.0000\n F F11 1.0000 0.4427 0.6658 0.5157 1.0000\n F F12 1.0000 0.9427 0.8342 0.4843 1.0000\n F F13 1.0000 0.2723 0.4936 0.4347 1.0000\n F F14 1.0000 0.2277 0.5064 0.9347 1.0000\n F F15 1.0000 0.7277 0.9936 0.0653 1.0000\n F F16 1.0000 0.4347 0.2723 0.4936 1.0000\n F F17 1.0000 0.7723 0.0064 0.5653 1.0000\n F F18 1.0000 0.9347 0.2277 0.5064 1.0000\n F F19 1.0000 0.0653 0.7277 0.9936 1.0000\n F F20 1.0000 0.5653 0.7723 0.0064 1.0000\n F F21 1.0000 0.4936 0.4347 0.2723 1.0000\n F F22 1.0000 0.9936 0.0653 0.7277 1.0000\n F F23 1.0000 0.0064 0.5653 0.7723 1.0000\n F F24 1.0000 0.5064 0.9347 0.2277 1.0000\n F F25 1.0000 0.0469 0.8006 0.2339 1.0000\n F F26 1.0000 0.4531 0.1994 0.7339 1.0000\n F F27 1.0000 0.9531 0.3006 0.2661 1.0000\n F F28 1.0000 0.2339 0.0469 0.8006 1.0000\n F F29 1.0000 0.5469 0.6994 0.7661 1.0000\n F F30 1.0000 0.7339 0.4531 0.1994 1.0000\n F F31 1.0000 0.2661 0.9531 0.3006 1.0000\n F F32 1.0000 0.7661 0.5469 0.6994 1.0000\n F F33 1.0000 0.8006 0.2339 0.0469 1.0000\n F F34 1.0000 0.3006 0.2661 0.9531 1.0000\n F F35 1.0000 0.6994 0.7661 0.5469 1.0000\n F F36 1.0000 0.1994 0.7339 0.4531 1.0000\n F F37 1.0000 0.1703 0.2524 0.3963 1.0000\n F F38 1.0000 0.3297 0.7476 0.8963 1.0000\n F F39 1.0000 0.8297 0.7524 0.1037 1.0000\n F F40 1.0000 0.3963 0.1703 0.2524 1.0000\n F F41 1.0000 0.6703 0.2476 0.6037 1.0000\n F F42 1.0000 0.8963 0.3297 0.7476 1.0000\n F F43 1.0000 0.1037 0.8297 0.7524 1.0000\n F F44 1.0000 0.6037 0.6703 0.2476 1.0000\n F F45 1.0000 0.2524 0.3963 0.1703 1.0000\n F F46 1.0000 0.7524 0.1037 0.8297 1.0000\n F F47 1.0000 0.2476 0.6037 0.6703 1.0000\n F F48 1.0000 0.7476 0.8963 0.3297 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6affbfee-5eb8-4365-805c-1e8a0c44074b", "mp_id": "mp-1215141", "action_prompt": "Rotate all surrounding atoms within 3.0887 angstrom of the center atom at index 37 by 138.9475 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Be2Ni(NF7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2Ni(NF7)2\n_chemical_formula_sum 'Be4 Ni2 N4 F28'\n_cell_volume 617.1822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.8989 0.5623 0.8637 1\n Be Be1 1 0.1011 0.4377 0.1363 1\n Be Be2 1 0.1011 0.9377 0.3637 1\n Be Be3 1 0.8989 0.0623 0.6363 1\n Ni Ni4 1 0.5000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.7204 0.7322 0.1490 1\n N N7 1 0.2796 0.2678 0.8510 1\n N N8 1 0.2796 0.7678 0.6490 1\n N N9 1 0.7204 0.2322 0.3510 1\n F F10 1 0.3891 0.4264 0.8564 1\n F F11 1 0.6109 0.5736 0.1436 1\n F F12 1 0.6109 0.0736 0.3564 1\n F F13 1 0.3891 0.9264 0.6436 1\n F F14 1 0.8393 0.9216 0.5717 1\n F F15 1 0.1607 0.0784 0.4283 1\n F F16 1 0.1607 0.5784 0.0717 1\n F F17 1 0.8393 0.4216 0.9283 1\n F F18 1 0.3970 0.8449 0.8991 1\n F F19 1 0.6030 0.1551 0.1009 1\n F F20 1 0.6030 0.6551 0.3991 1\n F F21 1 0.3970 0.3449 0.6009 1\n F F22 1 0.8166 0.7550 0.0388 1\n F F23 1 0.1834 0.2450 0.9612 1\n F F24 1 0.1834 0.7450 0.5388 1\n F F25 1 0.8166 0.2550 0.4612 1\n F F26 1 0.4553 0.6853 0.6339 1\n F F27 1 0.5447 0.3147 0.3661 1\n F F28 1 0.5447 0.8147 0.1339 1\n F F29 1 0.4553 0.1853 0.8661 1\n F F30 1 0.7498 0.0213 0.9353 1\n F F31 1 0.2502 0.9787 0.0647 1\n F F32 1 0.2502 0.4787 0.4353 1\n F F33 1 0.7498 0.5213 0.5647 1\n F F34 1 0.9342 0.6987 0.7938 1\n F F35 1 0.0658 0.3013 0.2062 1\n F F36 1 0.0658 0.8013 0.2938 1\n F F37 1 0.9342 0.1987 0.7062 1\n", "output": "data_image0\n_chemical_formula_structural Be4Ni2N4F28\n_chemical_formula_sum \"Be4 Ni2 N4 F28\"\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.8989 0.5623 0.8637 1.0000\n Be Be2 1.0000 0.1011 0.4377 0.1363 1.0000\n Be Be3 1.0000 0.1011 0.9377 0.3637 1.0000\n Be Be4 1.0000 0.9539 0.2398 0.8255 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.7204 0.7322 0.1490 1.0000\n N N2 1.0000 0.2816 0.2744 0.5633 1.0000\n N N3 1.0000 0.2796 0.7678 0.6490 1.0000\n N N4 1.0000 0.7204 0.2322 0.3510 1.0000\n F F1 1.0000 0.3891 0.4264 0.8564 1.0000\n F F2 1.0000 0.6109 0.5736 0.1436 1.0000\n F F3 1.0000 0.6109 0.0736 0.3564 1.0000\n F F4 1.0000 0.3891 0.9264 0.6436 1.0000\n F F5 1.0000 0.4098 0.5347 0.4546 1.0000\n F F6 1.0000 0.1607 0.0784 0.4283 1.0000\n F F7 1.0000 0.1607 0.5784 0.0717 1.0000\n F F8 1.0000 0.8393 0.4216 0.9283 1.0000\n F F9 1.0000 0.3970 0.8449 0.8991 1.0000\n F F10 1.0000 0.6030 0.1551 0.1009 1.0000\n F F11 1.0000 0.6030 0.6551 0.3991 1.0000\n F F12 1.0000 0.3970 0.3449 0.6009 1.0000\n F F13 1.0000 0.8166 0.7550 0.0388 1.0000\n F F14 1.0000 0.1834 0.2450 0.9612 1.0000\n F F15 1.0000 0.1834 0.7450 0.5388 1.0000\n F F16 1.0000 0.7190 0.9399 0.8635 1.0000\n F F17 1.0000 0.4553 0.6853 0.6339 1.0000\n F F18 1.0000 0.5447 0.3147 0.3661 1.0000\n F F19 1.0000 0.5447 0.8147 0.1339 1.0000\n F F20 1.0000 0.4553 0.1853 0.8661 1.0000\n F F21 1.0000 0.7498 0.0213 0.9353 1.0000\n F F22 1.0000 0.2502 0.9787 0.0647 1.0000\n F F23 1.0000 0.2502 0.4787 0.4353 1.0000\n F F24 1.0000 0.7498 0.5213 0.5647 1.0000\n F F25 1.0000 0.9342 0.6987 0.7938 1.0000\n F F26 1.0000 0.0658 0.3013 0.2062 1.0000\n F F27 1.0000 0.0658 0.8013 0.2938 1.0000\n F F28 1.0000 0.9342 0.1987 0.7062 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b6fe784a-0d2a-4c52-bad9-eee19b23bdf8", "mp_id": "mp-1215289", "action_prompt": "Rotate all surrounding atoms within 2.8557 angstrom of the center atom at index 9 by 55.4360 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZrTa(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTa(SiRu)2\n_chemical_formula_sum 'Zr3 Ta3 Si6 Ru6'\n_cell_volume 278.9823\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5000 0.2881 0.2900 1\n Zr Zr1 1 0.5000 0.2888 0.7103 1\n Zr Zr2 1 0.5000 0.7891 0.2091 1\n Ta Ta3 1 0.5000 0.4231 0.9989 1\n Ta Ta4 1 0.5000 0.9206 0.5023 1\n Ta Ta5 1 0.5000 0.7889 0.7912 1\n Si Si6 1 0.5000 0.0056 0.9959 1\n Si Si7 1 0.5000 0.5073 0.5001 1\n Si Si8 1 0.0000 0.9927 0.6674 1\n Si Si9 1 0.0000 0.4982 0.1622 1\n Si Si10 1 0.0000 0.5028 0.8351 1\n Si Si11 1 0.0000 0.9968 0.3377 1\n Ru Ru12 1 0.0000 0.2515 0.5024 1\n Ru Ru13 1 0.0000 0.7536 0.9968 1\n Ru Ru14 1 0.0000 0.6249 0.6243 1\n Ru Ru15 1 0.0000 0.1230 0.1210 1\n Ru Ru16 1 0.0000 0.1224 0.8764 1\n Ru Ru17 1 0.0000 0.6227 0.3789 1\n", "output": "data_image0\n_chemical_formula_structural Zr3Ta3Si6Ru6\n_chemical_formula_sum \"Zr3 Ta3 Si6 Ru6\"\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.9691 0.2874 0.3725 1.0000\n Zr Zr2 1.0000 0.5000 0.2888 0.7103 1.0000\n Zr Zr3 1.0000 0.1681 0.7881 0.3266 1.0000\n Ta Ta1 1.0000 0.2248 0.4250 0.7746 1.0000\n Ta Ta2 1.0000 0.5000 0.9206 0.5023 1.0000\n Ta Ta3 1.0000 0.5000 0.7889 0.7912 1.0000\n Si Si1 1.0000 0.5000 0.0056 0.9959 1.0000\n Si Si2 1.0000 0.5000 0.5073 0.5001 1.0000\n Si Si3 1.0000 0.0000 0.9927 0.6674 1.0000\n Si Si4 1.0000 0.0000 0.4982 0.1622 1.0000\n Si Si5 1.0000 0.0000 0.5028 0.8351 1.0000\n Si Si6 1.0000 0.0000 0.9968 0.3377 1.0000\n Ru Ru1 1.0000 0.0000 0.2515 0.5024 1.0000\n Ru Ru2 1.0000 0.9461 0.7567 0.6357 1.0000\n Ru Ru3 1.0000 0.0000 0.6249 0.6243 1.0000\n Ru Ru4 1.0000 0.1014 0.1228 0.1388 1.0000\n Ru Ru5 1.0000 0.0000 0.1224 0.8764 1.0000\n Ru Ru6 1.0000 0.4668 0.6235 0.2851 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "348665e3-be41-4dbd-958b-b4e76963efa3", "mp_id": "mp-1215601", "action_prompt": "Rotate all surrounding atoms within 2.5675 angstrom of the center atom at index 4 by 173.1573 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr2Cr3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Cr3Si\n_chemical_formula_sum 'Zr4 Cr6 Si2'\n_cell_volume 181.6633\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.3333 0.6667 0.4363 1\n Zr Zr1 1 0.6667 0.3333 0.5637 1\n Zr Zr2 1 0.6667 0.3333 0.9363 1\n Zr Zr3 1 0.3333 0.6667 0.0637 1\n Cr Cr4 1 0.8284 0.1716 0.2500 1\n Cr Cr5 1 0.8284 0.6569 0.2500 1\n Cr Cr6 1 0.3431 0.1716 0.2500 1\n Cr Cr7 1 0.1716 0.8284 0.7500 1\n Cr Cr8 1 0.1716 0.3431 0.7500 1\n Cr Cr9 1 0.6569 0.8284 0.7500 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Zr4Cr6Si2\n_chemical_formula_sum \"Zr4 Cr6 Si2\"\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.3333 0.6667 0.4363 1.0000\n Zr Zr2 1.0000 0.6667 0.3333 0.5637 1.0000\n Zr Zr3 1.0000 0.6667 0.3333 0.9363 1.0000\n Zr Zr4 1.0000 0.3333 0.6667 0.0637 1.0000\n Cr Cr1 1.0000 0.8284 0.1716 0.2500 1.0000\n Cr Cr2 1.0000 0.3120 0.6569 0.2672 1.0000\n Cr Cr3 1.0000 0.3103 0.1716 0.2843 1.0000\n Cr Cr4 1.0000 0.1716 0.8284 0.7500 1.0000\n Cr Cr5 1.0000 0.1716 0.3431 0.7500 1.0000\n Cr Cr6 1.0000 0.6569 0.8284 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b1370e45-0954-47aa-8af3-7a9e335935a0", "mp_id": "mp-1215607", "action_prompt": "Rotate all surrounding atoms within 3.6835 angstrom of the center atom at index 0 by 59.4056 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr2TiSnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2TiSnO8\n_chemical_formula_sum 'Zr2 Ti1 Sn1 O8'\n_cell_volume 146.5333\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1757 0.0000 0.0000 1\n Zr Zr1 1 0.3032 0.5000 0.5000 1\n Ti Ti2 1 0.8153 0.0000 0.5000 1\n Sn Sn3 1 0.6822 0.5000 0.0000 1\n O O4 1 0.4006 0.7164 0.1689 1\n O O5 1 0.0985 0.7807 0.6718 1\n O O6 1 0.0985 0.2193 0.3282 1\n O O7 1 0.4006 0.2836 0.8311 1\n O O8 1 0.6185 0.2533 0.3337 1\n O O9 1 0.8942 0.2297 0.8096 1\n O O10 1 0.8942 0.7703 0.1904 1\n O O11 1 0.6185 0.7467 0.6663 1\n", "output": "data_image0\n_chemical_formula_structural Zr2TiSnO8\n_chemical_formula_sum \"Zr2 Ti1 Sn1 O8\"\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.1757 0.0000 0.0000 1.0000\n Zr Zr2 1.0000 0.6288 0.5057 0.1328 1.0000\n Ti Ti1 1.0000 0.8894 0.0132 0.6441 1.0000\n Sn Sn1 1.0000 0.6822 0.5000 0.0000 1.0000\n O O1 1.0000 0.4213 0.7210 0.8713 1.0000\n O O2 1.0000 0.6580 0.7846 0.4156 1.0000\n O O3 1.0000 0.3912 0.2207 0.2408 1.0000\n O O4 1.0000 0.9354 0.2932 0.2083 1.0000\n O O5 1.0000 0.6601 0.2624 0.7472 1.0000\n O O6 1.0000 0.1700 0.2463 0.7264 1.0000\n O O7 1.0000 0.6892 0.7823 0.4112 1.0000\n O O8 1.0000 0.9184 0.7582 0.9165 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3ed75eb5-7a07-4f35-93a4-30ea1c613566", "mp_id": "mp-1215624", "action_prompt": "Rotate all surrounding atoms within 2.5441 angstrom of the center atom at index 3 by 284.8830 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zn4CdSe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4CdSe5\n_chemical_formula_sum 'Zn4 Cd1 Se5'\n_cell_volume 248.5627\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.9955 0.0091 0.9955 1\n Zn Zn1 1 0.3992 0.2016 0.3992 1\n Zn Zn2 1 0.8008 0.3984 0.8008 1\n Zn Zn3 1 0.2045 0.5909 0.2045 1\n Cd Cd4 1 0.6000 0.8000 0.6000 1\n Se Se5 1 0.3500 0.3000 0.8500 1\n Se Se6 1 0.7524 0.4952 0.2524 1\n Se Se7 1 0.1569 0.6861 0.6569 1\n Se Se8 1 0.5431 0.9139 0.0431 1\n Se Se9 1 0.9476 0.1048 0.4476 1\n", "output": "data_image0\n_chemical_formula_structural Zn4CdSe5\n_chemical_formula_sum \"Zn4 Cd1 Se5\"\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.9955 0.0091 0.9955 1.0000\n Zn Zn2 1.0000 0.3992 0.2016 0.3992 1.0000\n Zn Zn3 1.0000 0.8008 0.3984 0.8008 1.0000\n Zn Zn4 1.0000 0.2045 0.5909 0.2045 1.0000\n Cd Cd1 1.0000 0.6000 0.8000 0.6000 1.0000\n Se Se1 1.0000 0.3500 0.3000 0.8500 1.0000\n Se Se2 1.0000 0.4165 0.5154 0.7289 1.0000\n Se Se3 1.0000 0.5834 0.6992 0.3207 1.0000\n Se Se4 1.0000 0.5431 0.9139 0.0431 1.0000\n Se Se5 1.0000 0.9476 0.1048 0.4476 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6b89afda-8cfd-4d8b-9f22-aa4ca81e25d9", "mp_id": "mp-1215653", "action_prompt": "Rotate all surrounding atoms within 2.9644 angstrom of the center atom at index 2 by 247.1852 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr4Ti(PbO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr4Ti(PbO3)5\n_chemical_formula_sum 'Zr4 Ti1 Pb5 O15'\n_cell_volume 372.7705\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4712 0.4712 0.8905 1\n Zr Zr1 1 0.4699 0.4699 0.4981 1\n Zr Zr2 1 0.4726 0.4726 0.2951 1\n Zr Zr3 1 0.4729 0.4729 0.0932 1\n Ti Ti4 1 0.4942 0.4942 0.6940 1\n Pb Pb5 1 0.0255 0.0255 0.0018 1\n Pb Pb6 1 0.0287 0.0287 0.7969 1\n Pb Pb7 1 0.0247 0.0247 0.6095 1\n Pb Pb8 1 0.0256 0.0256 0.4054 1\n Pb Pb9 1 0.0254 0.0254 0.2036 1\n O O10 1 0.9560 0.4203 0.8832 1\n O O11 1 0.9325 0.4257 0.6895 1\n O O12 1 0.9550 0.4201 0.4896 1\n O O13 1 0.9567 0.4200 0.2875 1\n O O14 1 0.9571 0.4202 0.0862 1\n O O15 1 0.4285 0.4285 0.9890 1\n O O16 1 0.4260 0.4260 0.7834 1\n O O17 1 0.4223 0.4223 0.5981 1\n O O18 1 0.4274 0.4274 0.3936 1\n O O19 1 0.4266 0.4266 0.1914 1\n O O20 1 0.4203 0.9560 0.8832 1\n O O21 1 0.4257 0.9325 0.6895 1\n O O22 1 0.4201 0.9550 0.4896 1\n O O23 1 0.4200 0.9567 0.2875 1\n O O24 1 0.4202 0.9571 0.0862 1\n", "output": "data_image0\n_chemical_formula_structural Zr4TiPb5O15\n_chemical_formula_sum \"Zr4 Ti1 Pb5 O15\"\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.4712 0.4712 0.8905 1.0000\n Zr Zr2 1.0000 0.4699 0.4699 0.4981 1.0000\n Zr Zr3 1.0000 0.4726 0.4726 0.2951 1.0000\n Zr Zr4 1.0000 0.4729 0.4729 0.0932 1.0000\n Ti Ti1 1.0000 0.4942 0.4942 0.6940 1.0000\n Pb Pb1 1.0000 0.0255 0.0255 0.0018 1.0000\n Pb Pb2 1.0000 0.0287 0.0287 0.7969 1.0000\n Pb Pb3 1.0000 0.0247 0.0247 0.6095 1.0000\n Pb Pb4 1.0000 0.0256 0.0256 0.4054 1.0000\n Pb Pb5 1.0000 0.0254 0.0254 0.2036 1.0000\n O O1 1.0000 0.9560 0.4203 0.8832 1.0000\n O O2 1.0000 0.9325 0.4257 0.6895 1.0000\n O O3 1.0000 0.9550 0.4201 0.4896 1.0000\n O O4 1.0000 0.3260 0.9385 0.2875 1.0000\n O O5 1.0000 0.9571 0.4202 0.0862 1.0000\n O O6 1.0000 0.4285 0.4285 0.9890 1.0000\n O O7 1.0000 0.4260 0.4260 0.7834 1.0000\n O O8 1.0000 0.4223 0.4223 0.5981 1.0000\n O O9 1.0000 0.5200 0.4453 0.3936 1.0000\n O O10 1.0000 0.5466 0.4498 0.1914 1.0000\n O O11 1.0000 0.4203 0.9560 0.8832 1.0000\n O O12 1.0000 0.4257 0.9325 0.6895 1.0000\n O O13 1.0000 0.4201 0.9550 0.4896 1.0000\n O O14 1.0000 0.0485 0.2449 0.2875 1.0000\n O O15 1.0000 0.4202 0.9571 0.0862 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "eb4f5474-8d02-41d5-9721-cf0816c75a92", "mp_id": "mp-1215929", "action_prompt": "Rotate all surrounding atoms within 2.8325 angstrom of the center atom at index 4 by 67.9932 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YMgAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgAl4\n_chemical_formula_sum 'Y2 Mg2 Al8'\n_cell_volume 235.2619\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6667 0.3333 0.9301 1\n Y Y1 1 0.3333 0.6667 0.0699 1\n Mg Mg2 1 0.3333 0.6667 0.4410 1\n Mg Mg3 1 0.6667 0.3333 0.5590 1\n Al Al4 1 0.0000 0.0000 0.5000 1\n Al Al5 1 0.0000 0.0000 0.0000 1\n Al Al6 1 0.8298 0.1702 0.2520 1\n Al Al7 1 0.8298 0.6597 0.2520 1\n Al Al8 1 0.3403 0.1702 0.2520 1\n Al Al9 1 0.1702 0.8298 0.7480 1\n Al Al10 1 0.1702 0.3403 0.7480 1\n Al Al11 1 0.6597 0.8298 0.7480 1\n", "output": "data_image0\n_chemical_formula_structural Y2Mg2Al8\n_chemical_formula_sum \"Y2 Mg2 Al8\"\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6667 0.3333 0.9301 1.0000\n Y Y2 1.0000 0.3333 0.6667 0.0699 1.0000\n Mg Mg1 1.0000 0.3333 0.6667 0.4410 1.0000\n Mg Mg2 1.0000 0.6667 0.3333 0.5590 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al3 1.0000 0.5730 0.8611 0.2520 1.0000\n Al Al4 1.0000 0.0489 0.7825 0.2520 1.0000\n Al Al5 1.0000 0.1275 0.3370 0.2520 1.0000\n Al Al6 1.0000 0.2665 0.0489 0.7480 1.0000\n Al Al7 1.0000 0.7905 0.1275 0.7480 1.0000\n Al Al8 1.0000 0.7119 0.5730 0.7480 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "be0dd3c3-f031-4575-9a48-d3d17f89209d", "mp_id": "mp-1216177", "action_prompt": "Rotate all surrounding atoms within 3.5259 angstrom of the center atom at index 17 by 174.6866 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y4UPd15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4UPd15\n_chemical_formula_sum 'Y4 U1 Pd15'\n_cell_volume 345.8455\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 -0.0000 0.2024 1\n Y Y1 1 0.0000 -0.0000 0.4005 1\n Y Y2 1 -0.0000 0.0000 0.5995 1\n Y Y3 1 -0.0000 0.0000 0.7976 1\n U U4 1 0.0000 -0.0000 0.0000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.1999 1\n Pd Pd7 1 0.5000 0.5000 0.3998 1\n Pd Pd8 1 0.5000 0.5000 0.6002 1\n Pd Pd9 1 0.5000 0.5000 0.8001 1\n Pd Pd10 1 0.5000 -0.0000 0.0987 1\n Pd Pd11 1 0.5000 -0.0000 0.3001 1\n Pd Pd12 1 0.5000 -0.0000 0.5000 1\n Pd Pd13 1 0.5000 0.0000 0.6999 1\n Pd Pd14 1 0.5000 0.0000 0.9013 1\n Pd Pd15 1 0.0000 0.5000 0.0987 1\n Pd Pd16 1 0.0000 0.5000 0.3001 1\n Pd Pd17 1 -0.0000 0.5000 0.5000 1\n Pd Pd18 1 -0.0000 0.5000 0.6999 1\n Pd Pd19 1 -0.0000 0.5000 0.9013 1\n", "output": "data_image0\n_chemical_formula_structural Y4UPd15\n_chemical_formula_sum \"Y4 U1 Pd15\"\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.2024 1.0000\n Y Y2 1.0000 0.0463 0.9979 0.4005 1.0000\n Y Y3 1.0000 0.0463 0.9979 0.5995 1.0000\n Y Y4 1.0000 0.0000 0.0000 0.7976 1.0000\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd2 1.0000 0.5000 0.5000 0.1999 1.0000\n Pd Pd3 1.0000 0.5021 0.5463 0.3998 1.0000\n Pd Pd4 1.0000 0.5021 0.5463 0.6002 1.0000\n Pd Pd5 1.0000 0.5000 0.5000 0.8001 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0987 1.0000\n Pd Pd7 1.0000 0.5000 0.0000 0.3001 1.0000\n Pd Pd8 1.0000 0.5485 0.0442 0.5000 1.0000\n Pd Pd9 1.0000 0.5000 0.0000 0.6999 1.0000\n Pd Pd10 1.0000 0.5000 0.0000 0.9013 1.0000\n Pd Pd11 1.0000 0.0000 0.5000 0.0987 1.0000\n Pd Pd12 1.0000 0.0000 0.5000 0.3001 1.0000\n Pd Pd13 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd14 1.0000 0.0000 0.5000 0.6999 1.0000\n Pd Pd15 1.0000 0.0000 0.5000 0.9013 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "66558131-8599-4cc6-b853-21e73e564ec8", "mp_id": "mp-1216179", "action_prompt": "Rotate all surrounding atoms within 2.4374 angstrom of the center atom at index 4 by 314.9719 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(Fe5Si)2\n_chemical_formula_sum 'Y1 Fe10 Si2'\n_cell_volume 164.8870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6384 0.3616 0.6384 1\n Fe Fe2 1 0.3616 0.6384 0.3616 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7897 0.7897 1\n Fe Fe6 1 0.5000 0.2103 0.2103 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7356 0.7644 0.2356 1\n Si Si12 1 0.2644 0.2356 0.7644 1\n", "output": "data_image0\n_chemical_formula_structural YFe10Si2\n_chemical_formula_sum \"Y1 Fe10 Si2\"\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.6384 0.3616 0.6384 1.0000\n Fe Fe2 1.0000 0.3616 0.6384 0.3616 1.0000\n Fe Fe3 1.0000 0.2039 0.2361 0.6439 1.0000\n Fe Fe4 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe5 1.0000 0.5000 0.7897 0.7897 1.0000\n Fe Fe6 1.0000 0.5000 0.2103 0.2103 1.0000\n Fe Fe7 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.7356 0.7644 0.2356 1.0000\n Si Si2 1.0000 0.2644 0.2356 0.7644 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dc2505e5-d2f7-43bb-bb94-befcf63e07e1", "mp_id": "mp-1216787", "action_prompt": "Rotate all surrounding atoms within 2.4678 angstrom of the center atom at index 1 by 131.9058 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiNb2ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNb2ZnO8\n_chemical_formula_sum 'Ti1 Nb2 Zn1 O8'\n_cell_volume 138.4043\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1680 0.5000 0.5000 1\n Nb Nb1 1 0.8118 0.5000 0.0000 1\n Nb Nb2 1 0.3165 0.0000 0.0000 1\n Zn Zn3 1 0.6910 0.0000 0.5000 1\n O O4 1 0.9000 0.2910 0.6833 1\n O O5 1 0.6121 0.2256 0.1574 1\n O O6 1 0.6121 0.7744 0.8426 1\n O O7 1 0.9000 0.7090 0.3167 1\n O O8 1 0.1222 0.7353 0.8207 1\n O O9 1 0.3720 0.7587 0.3231 1\n O O10 1 0.3720 0.2413 0.6769 1\n O O11 1 0.1222 0.2647 0.1793 1\n", "output": "data_image0\n_chemical_formula_structural TiNb2ZnO8\n_chemical_formula_sum \"Ti1 Nb2 Zn1 O8\"\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1680 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.8118 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.3165 0.0000 0.0000 1.0000\n Zn Zn1 1.0000 0.6910 0.0000 0.5000 1.0000\n O O1 1.0000 0.9000 0.1036 0.4102 1.0000\n O O2 1.0000 0.6121 0.5642 0.7054 1.0000\n O O3 1.0000 0.6121 0.6456 0.6459 1.0000\n O O4 1.0000 0.9000 0.1061 0.9411 1.0000\n O O5 1.0000 0.1222 0.6898 0.6327 1.0000\n O O6 1.0000 0.3720 0.7587 0.3231 1.0000\n O O7 1.0000 0.3720 0.2413 0.6769 1.0000\n O O8 1.0000 0.1222 0.5200 0.7187 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a0b66876-c873-46df-b7bf-778abddd4897", "mp_id": "mp-1216925", "action_prompt": "Rotate all surrounding atoms within 2.5429 angstrom of the center atom at index 8 by 290.3462 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TmTiFe11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTiFe11\n_chemical_formula_sum 'Tm1 Ti1 Fe11'\n_cell_volume 167.0232\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0063 0.9937 0.0063 1\n Ti Ti1 1 0.6316 0.3684 0.6316 1\n Fe Fe2 1 0.7287 0.7713 0.2287 1\n Fe Fe3 1 0.2762 0.2238 0.7762 1\n Fe Fe4 1 0.4995 0.7836 0.7827 1\n Fe Fe5 1 0.4995 0.2173 0.2164 1\n Fe Fe6 1 0.5009 0.9976 0.5003 1\n Fe Fe7 1 0.0018 0.9976 0.5003 1\n Fe Fe8 1 0.5009 0.4997 0.0024 1\n Fe Fe9 1 0.0018 0.4997 0.0024 1\n Fe Fe10 1 0.3527 0.6473 0.3527 1\n Fe Fe11 1 1.0000 0.3557 0.3556 1\n Fe Fe12 1 1.0000 0.6444 0.6443 1\n", "output": "data_image0\n_chemical_formula_structural TmTiFe11\n_chemical_formula_sum \"Tm1 Ti1 Fe11\"\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.0063 0.9937 0.0063 1.0000\n Ti Ti1 1.0000 0.6316 0.3684 0.6316 1.0000\n Fe Fe1 1.0000 0.2385 0.7793 0.2287 1.0000\n Fe Fe2 1.0000 0.2878 0.8595 0.7762 1.0000\n Fe Fe3 1.0000 0.5131 0.4208 0.7827 1.0000\n Fe Fe4 1.0000 0.0022 0.2200 0.2164 1.0000\n Fe Fe5 1.0000 0.5009 0.9976 0.5003 1.0000\n Fe Fe6 1.0000 0.0018 0.9976 0.5003 1.0000\n Fe Fe7 1.0000 0.5009 0.4997 0.0024 1.0000\n Fe Fe8 1.0000 0.5103 0.1338 0.0024 1.0000\n Fe Fe9 1.0000 0.3527 0.6473 0.3527 1.0000\n Fe Fe10 1.0000 1.0000 0.3557 0.3556 1.0000\n Fe Fe11 1.0000 1.0000 0.6444 0.6443 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2e8fa34-be99-4eab-a2fd-0a76ef80bbdc", "mp_id": "mp-1217133", "action_prompt": "Rotate all surrounding atoms within 2.3645 angstrom of the center atom at index 3 by 230.6031 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti5CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5CN4\n_chemical_formula_sum 'Ti5 C1 N4'\n_cell_volume 96.5571\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6005 0.6005 0.6005 1\n Ti Ti1 1 0.0000 0.0000 -0.0000 1\n Ti Ti2 1 0.3995 0.3995 0.3995 1\n Ti Ti3 1 0.1998 0.1998 0.1998 1\n Ti Ti4 1 0.8002 0.8002 0.8002 1\n C C5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.0989 0.0989 0.0989 1\n N N7 1 0.6999 0.6999 0.6999 1\n N N8 1 0.3001 0.3001 0.3001 1\n N N9 1 0.9011 0.9011 0.9011 1\n", "output": "data_image0\n_chemical_formula_structural Ti5CN4\n_chemical_formula_sum \"Ti5 C1 N4\"\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.6005 0.6005 0.6005 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti3 1.0000 0.3995 0.3995 0.3995 1.0000\n Ti Ti4 1.0000 0.1998 0.1998 0.1998 1.0000\n Ti Ti5 1.0000 0.8002 0.8002 0.8002 1.0000\n C C1 1.0000 0.9499 0.3445 0.7551 1.0000\n N N1 1.0000 0.0989 0.0989 0.0989 1.0000\n N N2 1.0000 0.6999 0.6999 0.6999 1.0000\n N N3 1.0000 0.3001 0.3001 0.3001 1.0000\n N N4 1.0000 0.9520 0.2099 0.1527 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "95281463-849e-40fc-be18-32b8813d64b3", "mp_id": "mp-1217420", "action_prompt": "Rotate all surrounding atoms within 3.9289 angstrom of the center atom at index 2 by 121.8654 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Th3(OsRu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3(OsRu2)2\n_chemical_formula_sum 'Th6 Os4 Ru8'\n_cell_volume 342.5711\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3343 0.3344 0.7909 1\n Th Th1 1 0.9995 0.0014 0.1257 1\n Th Th2 1 0.6671 0.6681 0.4588 1\n Th Th3 1 0.3329 0.3319 0.5412 1\n Th Th4 1 0.0005 0.9986 0.8743 1\n Th Th5 1 0.6657 0.6656 0.2091 1\n Os Os6 1 0.5000 0.5000 0.0000 1\n Os Os7 1 0.1663 0.1667 0.3337 1\n Os Os8 1 0.8337 0.8333 0.6663 1\n Os Os9 1 0.0000 0.5000 0.0000 1\n Ru Ru10 1 0.6664 0.1670 0.3334 1\n Ru Ru11 1 0.3336 0.8330 0.6666 1\n Ru Ru12 1 0.3318 0.3339 0.1671 1\n Ru Ru13 1 0.0000 0.0000 0.5000 1\n Ru Ru14 1 0.6682 0.6661 0.8329 1\n Ru Ru15 1 0.5000 0.0000 0.0000 1\n Ru Ru16 1 0.1666 0.6667 0.3334 1\n Ru Ru17 1 0.8334 0.3333 0.6666 1\n", "output": "data_image0\n_chemical_formula_structural Th6Os4Ru8\n_chemical_formula_sum \"Th6 Os4 Ru8\"\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3343 0.3344 0.7909 1.0000\n Th Th2 1.0000 0.9995 0.0014 0.1257 1.0000\n Th Th3 1.0000 0.6671 0.6681 0.4588 1.0000\n Th Th4 1.0000 0.9153 0.3406 0.2477 1.0000\n Th Th5 1.0000 0.0005 0.9986 0.8743 1.0000\n Th Th6 1.0000 0.2038 0.6543 0.5870 1.0000\n Os Os1 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os2 1.0000 0.5690 0.1685 0.2713 1.0000\n Os Os3 1.0000 0.0134 0.8403 0.4352 1.0000\n Os Os4 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.3022 0.1638 0.4419 1.0000\n Ru Ru2 1.0000 0.2802 0.8450 0.2646 1.0000\n Ru Ru3 1.0000 0.3318 0.3339 0.1671 1.0000\n Ru Ru4 1.0000 0.4242 0.0119 0.1016 1.0000\n Ru Ru5 1.0000 0.6682 0.6661 0.8329 1.0000\n Ru Ru6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru7 1.0000 0.2036 0.6661 0.3528 1.0000\n Ru Ru8 1.0000 0.3788 0.3427 0.3536 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "25d78fe9-ae5e-43e5-b76d-8809b442a4ab", "mp_id": "mp-1217464", "action_prompt": "Rotate all surrounding atoms within 3.7113 angstrom of the center atom at index 6 by 265.0106 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TbTiFe11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbTiFe11N\n_chemical_formula_sum 'Tb1 Ti1 Fe11 N1'\n_cell_volume 177.7966\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0064 0.9936 0.0064 1\n Ti Ti1 1 0.6349 0.3651 0.6349 1\n Fe Fe2 1 0.7259 0.7741 0.2259 1\n Fe Fe3 1 0.2773 0.2227 0.7773 1\n Fe Fe4 1 0.4971 0.7800 0.7742 1\n Fe Fe5 1 0.4971 0.2258 0.2200 1\n Fe Fe6 1 0.5001 0.9969 0.4986 1\n Fe Fe7 1 0.0016 0.9969 0.4986 1\n Fe Fe8 1 0.5001 0.5014 0.0031 1\n Fe Fe9 1 0.0016 0.5014 0.0031 1\n Fe Fe10 1 0.3576 0.6424 0.3576 1\n Fe Fe11 1 0.9996 0.3595 0.3588 1\n Fe Fe12 1 0.9996 0.6412 0.6405 1\n N N13 1 0.5012 0.9988 0.0012 1\n", "output": "data_image0\n_chemical_formula_structural TbTiFe11N\n_chemical_formula_sum \"Tb1 Ti1 Fe11 N1\"\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0230 0.4876 0.5336 1.0000\n Ti Ti1 1.0000 0.9683 0.9218 0.8585 1.0000\n Fe Fe1 1.0000 0.5039 0.2900 0.2978 1.0000\n Fe Fe2 1.0000 0.4560 0.7936 0.7055 1.0000\n Fe Fe3 1.0000 0.2589 0.7431 0.2610 1.0000\n Fe Fe4 1.0000 0.7017 0.3486 0.7520 1.0000\n Fe Fe5 1.0000 0.5001 0.9969 0.4986 1.0000\n Fe Fe6 1.0000 0.0016 0.9969 0.4986 1.0000\n Fe Fe7 1.0000 0.5001 0.5014 0.0031 1.0000\n Fe Fe8 1.0000 0.0016 0.5014 0.0031 1.0000\n Fe Fe9 1.0000 0.9925 0.1714 0.1563 1.0000\n Fe Fe10 1.0000 0.3385 0.1974 0.8744 1.0000\n Fe Fe11 1.0000 0.6217 0.8897 0.1331 1.0000\n N N1 1.0000 0.5235 0.4923 0.5392 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "de65f4f4-59fc-4c81-84f4-5dea7e7b0095", "mp_id": "mp-1217479", "action_prompt": "Rotate all surrounding atoms within 3.8813 angstrom of the center atom at index 1 by 294.6103 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ThUH8(C2O5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUH8(C2O5)4\n_chemical_formula_sum 'Th1 U1 H8 C8 O20'\n_cell_volume 455.9387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0000 0.0000 0.0000 1\n U U1 1 0.5000 0.5000 0.5000 1\n H H2 1 0.8614 0.2900 0.4527 1\n H H3 1 0.1386 0.7100 0.4527 1\n H H4 1 0.2900 0.8614 0.5473 1\n H H5 1 0.7100 0.1386 0.5473 1\n H H6 1 0.6368 0.2111 0.0471 1\n H H7 1 0.3632 0.7889 0.0471 1\n H H8 1 0.2111 0.6368 0.9529 1\n H H9 1 0.7889 0.3632 0.9529 1\n C C10 1 0.6529 0.7646 0.2187 1\n C C11 1 0.3471 0.2354 0.2187 1\n C C12 1 0.7646 0.6529 0.7813 1\n C C13 1 0.2354 0.3471 0.7813 1\n C C14 1 0.8439 0.7329 0.2838 1\n C C15 1 0.1561 0.2671 0.2838 1\n C C16 1 0.7329 0.8439 0.7162 1\n C C17 1 0.2671 0.1561 0.7162 1\n O O18 1 0.8267 0.6382 0.3982 1\n O O19 1 0.1733 0.3618 0.3982 1\n O O20 1 0.6382 0.8267 0.6018 1\n O O21 1 0.3618 0.1733 0.6018 1\n O O22 1 0.6660 0.8571 0.1037 1\n O O23 1 0.3340 0.1429 0.1037 1\n O O24 1 0.8571 0.6660 0.8963 1\n O O25 1 0.1429 0.3340 0.8963 1\n O O26 1 0.7341 0.2659 0.5000 1\n O O27 1 0.2659 0.7341 0.5000 1\n O O28 1 0.7646 0.2354 0.0000 1\n O O29 1 0.2354 0.7646 0.0000 1\n O O30 1 0.4967 0.6949 0.2847 1\n O O31 1 0.5033 0.3051 0.2847 1\n O O32 1 0.6949 0.4967 0.7153 1\n O O33 1 0.3051 0.5033 0.7153 1\n O O34 1 0.0018 0.8022 0.2201 1\n O O35 1 0.9982 0.1978 0.2201 1\n O O36 1 0.8022 0.0018 0.7799 1\n O O37 1 0.1978 0.9982 0.7799 1\n", "output": "data_image0\n_chemical_formula_structural ThUH8C8O20\n_chemical_formula_sum \"Th1 U1 H8 C8 O20\"\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.0000 0.0000 0.0000 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n H H1 1.0000 0.5636 0.2900 0.2104 1.0000\n H H2 1.0000 0.3180 0.7100 0.7502 1.0000\n H H3 1.0000 0.5195 0.8614 0.7123 1.0000\n H H4 1.0000 0.5990 0.1386 0.3271 1.0000\n H H5 1.0000 0.6368 0.2111 0.0471 1.0000\n H H6 1.0000 0.3632 0.7889 0.0471 1.0000\n H H7 1.0000 0.2111 0.6368 0.9529 1.0000\n H H8 1.0000 0.7889 0.3632 0.9529 1.0000\n C C1 1.0000 0.2462 0.7646 0.3214 1.0000\n C C2 1.0000 0.0491 0.2354 0.4442 1.0000\n C C3 1.0000 0.9827 0.6529 0.4653 1.0000\n C C4 1.0000 0.7220 0.3471 0.7690 1.0000\n C C5 1.0000 0.4031 0.7329 0.2177 1.0000\n C C6 1.0000 0.0553 0.2671 0.6022 1.0000\n C C7 1.0000 0.9131 0.8439 0.4877 1.0000\n C C8 1.0000 0.6285 0.1561 0.6924 1.0000\n O O1 1.0000 0.5267 0.6382 0.2626 1.0000\n O O2 1.0000 0.2182 0.3618 0.6526 1.0000\n O O3 1.0000 0.7282 0.8267 0.5000 1.0000\n O O4 1.0000 0.5269 0.1733 0.5849 1.0000\n O O5 1.0000 0.6660 0.8571 0.1037 1.0000\n O O6 1.0000 0.3340 0.1429 0.1037 1.0000\n O O7 1.0000 0.8571 0.6660 0.8963 1.0000\n O O8 1.0000 0.1429 0.3340 0.8963 1.0000\n O O9 1.0000 0.5666 0.2659 0.3106 1.0000\n O O10 1.0000 0.4334 0.7341 0.6894 1.0000\n O O11 1.0000 0.7646 0.2354 0.0000 1.0000\n O O12 1.0000 0.2354 0.7646 0.0000 1.0000\n O O13 1.0000 0.2547 0.6949 0.4416 1.0000\n O O14 1.0000 0.2060 0.3051 0.3791 1.0000\n O O15 1.0000 0.8504 0.4967 0.4605 1.0000\n O O16 1.0000 0.6889 0.5033 0.7188 1.0000\n O O17 1.0000 0.0018 0.8022 0.2201 1.0000\n O O18 1.0000 0.9982 0.1978 0.2201 1.0000\n O O19 1.0000 0.8022 0.0018 0.7799 1.0000\n O O20 1.0000 0.1978 0.9982 0.7799 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5682d702-04dd-46c4-9e97-467fb5638a4f", "mp_id": "mp-1217682", "action_prompt": "Rotate all surrounding atoms within 3.9819 angstrom of the center atom at index 7 by 309.4051 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tb2HfAl9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2HfAl9\n_chemical_formula_sum 'Tb2 Hf1 Al9'\n_cell_volume 224.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.3286 1\n Tb Tb1 1 0.0000 0.0000 0.6714 1\n Hf Hf2 1 0.0000 0.0000 0.0000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Al Al4 1 0.5000 0.5000 0.3322 1\n Al Al5 1 0.5000 0.5000 0.6678 1\n Al Al6 1 0.5000 0.0000 0.1579 1\n Al Al7 1 0.5000 0.0000 0.5000 1\n Al Al8 1 0.5000 0.0000 0.8421 1\n Al Al9 1 0.0000 0.5000 0.1579 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.0000 0.5000 0.8421 1\n", "output": "data_image0\n_chemical_formula_structural Tb2HfAl9\n_chemical_formula_sum \"Tb2 Hf1 Al9\"\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.3960 0.3912 1.0000\n Tb Tb2 1.0000 0.0000 0.6040 0.6088 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.7050 0.5227 1.0000\n Al Al3 1.0000 0.5000 0.9298 0.7357 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.1579 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.0000 0.8421 1.0000\n Al Al7 1.0000 0.0000 0.5000 0.1579 1.0000\n Al Al8 1.0000 0.0000 0.3174 0.6292 1.0000\n Al Al9 1.0000 0.0000 0.5000 0.8421 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a34cd751-0bd8-443b-a47f-32185ea4a586", "mp_id": "mp-1217834", "action_prompt": "Rotate all surrounding atoms within 3.4499 angstrom of the center atom at index 2 by 153.0128 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tb(MnAl)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(MnAl)6\n_chemical_formula_sum 'Tb1 Mn6 Al6'\n_cell_volume 186.5418\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.0000 1\n Mn Mn3 1 0.0000 0.5000 0.0000 1\n Mn Mn4 1 0.0000 0.0000 0.5000 1\n Mn Mn5 1 0.7637 0.5000 0.2637 1\n Mn Mn6 1 0.2363 0.5000 0.7363 1\n Al Al7 1 0.6530 0.6530 0.0000 1\n Al Al8 1 0.3470 0.3470 0.0000 1\n Al Al9 1 0.3388 0.0000 0.3388 1\n Al Al10 1 0.6612 0.0000 0.6612 1\n Al Al11 1 0.1970 0.6970 0.5000 1\n Al Al12 1 0.8030 0.3030 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural TbMn6Al6\n_chemical_formula_sum \"Tb1 Mn6 Al6\"\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 1.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.2355 0.6367 0.4682 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn4 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn5 1.0000 0.5311 0.4733 0.5542 1.0000\n Mn Mn6 1.0000 0.9398 0.8000 0.3822 1.0000\n Al Al1 1.0000 0.3957 0.0740 0.5433 1.0000\n Al Al2 1.0000 0.2103 0.5079 0.7573 1.0000\n Al Al3 1.0000 0.2930 0.2343 0.8766 1.0000\n Al Al4 1.0000 0.5719 0.4571 0.7592 1.0000\n Al Al5 1.0000 0.8548 0.3574 0.3304 1.0000\n Al Al6 1.0000 0.6161 0.9160 0.6060 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "286a3fa4-790c-4ed9-98de-85f07acfda42", "mp_id": "mp-1218011", "action_prompt": "Rotate all surrounding atoms within 3.7938 angstrom of the center atom at index 11 by 269.4849 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrPr3CrNiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPr3CrNiO8\n_chemical_formula_sum 'Sr1 Pr3 Cr1 Ni1 O8'\n_cell_volume 188.5980\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1428 0.8572 0.5000 1\n Pr Pr1 1 0.6364 0.3636 0.0000 1\n Pr Pr2 1 0.3613 0.6387 0.0000 1\n Pr Pr3 1 0.8643 0.1357 0.5000 1\n Cr Cr4 1 0.5007 0.4993 0.5000 1\n Ni Ni5 1 0.0031 0.9969 0.0000 1\n O O6 1 0.7414 0.7494 0.2476 1\n O O7 1 0.2506 0.2586 0.7524 1\n O O8 1 0.7414 0.7494 0.7524 1\n O O9 1 0.2506 0.2586 0.2476 1\n O O10 1 0.8218 0.1782 0.0000 1\n O O11 1 0.3366 0.6634 0.5000 1\n O O12 1 0.1762 0.8238 0.0000 1\n O O13 1 0.6725 0.3275 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural SrPr3CrNiO8\n_chemical_formula_sum \"Sr1 Pr3 Cr1 Ni1 O8\"\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.4699 0.8572 0.9007 1.0000\n Pr Pr1 1.0000 0.6364 0.3636 0.0000 1.0000\n Pr Pr2 1.0000 0.9152 0.6387 0.4535 1.0000\n Pr Pr3 1.0000 0.9739 0.1357 0.4092 1.0000\n Cr Cr1 1.0000 0.2239 0.4993 0.1608 1.0000\n Ni Ni1 1.0000 0.0031 0.9969 0.0000 1.0000\n O O1 1.0000 0.1872 0.7494 0.0734 1.0000\n O O2 1.0000 0.2670 0.2586 0.2676 1.0000\n O O3 1.0000 0.5955 0.7494 0.0689 1.0000\n O O4 1.0000 0.8586 0.2586 0.2722 1.0000\n O O5 1.0000 0.8218 0.1782 0.0000 1.0000\n O O6 1.0000 0.3366 0.6634 0.5000 1.0000\n O O7 1.0000 0.0424 0.8238 0.8361 1.0000\n O O8 1.0000 0.1058 0.3275 0.8056 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c4224790-02b1-40c9-bc74-bf18eb85c552", "mp_id": "mp-1218423", "action_prompt": "Rotate all surrounding atoms within 3.2490 angstrom of the center atom at index 14 by 231.5184 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr4HfTi3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4HfTi3O12\n_chemical_formula_sum 'Sr4 Hf1 Ti3 O12'\n_cell_volume 255.5374\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6143 0.8708 0.5000 1\n Sr Sr1 1 0.8708 0.6143 0.5000 1\n Sr Sr2 1 0.1292 0.3857 0.5000 1\n Sr Sr3 1 0.3857 0.1292 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Ti Ti5 1 0.2506 0.7494 0.0000 1\n Ti Ti6 1 0.5000 0.5000 0.0000 1\n Ti Ti7 1 0.7494 0.2506 0.0000 1\n O O8 1 0.3750 0.6250 0.0000 1\n O O9 1 0.6250 0.3750 0.0000 1\n O O10 1 0.8700 0.1300 0.0000 1\n O O11 1 0.1300 0.8700 0.0000 1\n O O12 1 0.5000 0.0000 0.0000 1\n O O13 1 0.7419 0.7419 0.0000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.2581 0.2581 0.0000 1\n O O16 1 0.2527 0.7473 0.5000 1\n O O17 1 0.5000 0.5000 0.5000 1\n O O18 1 0.7473 0.2527 0.5000 1\n O O19 1 0.0000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Sr4HfTi3O12\n_chemical_formula_sum \"Sr4 Hf1 Ti3 O12\"\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6143 0.8708 0.5000 1.0000\n Sr Sr2 1.0000 0.7450 0.6143 0.2906 1.0000\n Sr Sr3 1.0000 0.9843 0.3857 0.3444 1.0000\n Sr Sr4 1.0000 0.3857 0.1292 0.5000 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti1 1.0000 0.0866 0.7494 0.8238 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.2912 0.2506 0.4335 1.0000\n O O1 1.0000 0.8883 0.6250 0.4772 1.0000\n O O2 1.0000 0.4895 0.3750 0.7801 1.0000\n O O3 1.0000 0.0989 0.1300 0.0973 1.0000\n O O4 1.0000 0.2789 0.8700 0.1599 1.0000\n O O5 1.0000 0.5000 0.0000 0.0000 1.0000\n O O6 1.0000 0.7419 0.7419 0.0000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.2581 0.2581 0.0000 1.0000\n O O9 1.0000 0.2589 0.7473 0.5067 1.0000\n O O10 1.0000 0.5000 0.5000 0.5000 1.0000\n O O11 1.0000 0.4704 0.2527 0.1283 1.0000\n O O12 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bd1e768c-9d30-4879-a656-c41eb6c22313", "mp_id": "mp-1218682", "action_prompt": "Rotate all surrounding atoms within 3.9849 angstrom of the center atom at index 13 by 79.9443 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr8Fe4Co4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr8Fe4Co4O23\n_chemical_formula_sum 'Sr8 Fe4 Co4 O23'\n_cell_volume 474.9257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.2577 0.2577 1\n Sr Sr1 1 0.0000 0.7423 0.7423 1\n Sr Sr2 1 0.7423 0.0000 0.7423 1\n Sr Sr3 1 0.2577 0.0000 0.2577 1\n Sr Sr4 1 0.5000 0.7538 0.2538 1\n Sr Sr5 1 0.5000 0.2462 0.7462 1\n Sr Sr6 1 0.2462 0.5000 0.7462 1\n Sr Sr7 1 0.7538 0.5000 0.2538 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.5000 1\n Fe Fe10 1 0.5000 0.0000 0.0000 1\n Fe Fe11 1 0.0000 0.5000 0.0000 1\n Co Co12 1 0.7410 0.7410 0.0000 1\n Co Co13 1 0.2590 0.2590 0.0000 1\n Co Co14 1 0.7500 0.2500 0.5000 1\n Co Co15 1 0.2500 0.7500 0.5000 1\n O O16 1 0.8951 0.8951 0.2354 1\n O O17 1 0.6598 0.6598 0.7646 1\n O O18 1 0.6598 0.8951 0.0000 1\n O O19 1 0.8951 0.6598 0.0000 1\n O O20 1 0.1049 0.1049 0.7646 1\n O O21 1 0.3402 0.3402 0.2354 1\n O O22 1 0.3402 0.1049 0.0000 1\n O O23 1 0.1049 0.3402 0.0000 1\n O O24 1 0.7381 0.7381 0.4763 1\n O O25 1 0.2619 0.2619 0.5237 1\n O O26 1 0.2619 0.7381 0.0000 1\n O O27 1 0.7381 0.2619 0.0000 1\n O O28 1 0.3736 0.8736 0.7471 1\n O O29 1 0.1264 0.6264 0.2529 1\n O O30 1 0.1264 0.8736 0.5000 1\n O O31 1 0.3736 0.6264 0.5000 1\n O O32 1 0.6264 0.3736 0.5000 1\n O O33 1 0.8736 0.1264 0.5000 1\n O O34 1 0.8736 0.3736 0.7471 1\n O O35 1 0.6264 0.1264 0.2529 1\n O O36 1 0.5000 0.5000 0.0000 1\n O O37 1 0.0000 0.5000 0.5000 1\n O O38 1 0.5000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Sr8Fe4Co4O23\n_chemical_formula_sum \"Sr8 Fe4 Co4 O23\"\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7516 0.9815 0.7053 1.0000\n Sr Sr2 1.0000 0.9555 0.6019 0.4615 1.0000\n Sr Sr3 1.0000 0.6450 0.9649 0.6721 1.0000\n Sr Sr4 1.0000 0.8952 0.9511 0.1599 1.0000\n Sr Sr5 1.0000 0.2014 0.5894 0.9251 1.0000\n Sr Sr6 1.0000 0.5058 0.9940 0.2418 1.0000\n Sr Sr7 1.0000 0.3644 0.0239 0.7941 1.0000\n Sr Sr8 1.0000 0.3428 0.5595 0.3728 1.0000\n Fe Fe1 1.0000 0.4080 0.6832 0.8664 1.0000\n Fe Fe2 1.0000 0.8536 0.2917 0.0834 1.0000\n Fe Fe3 1.0000 0.3903 0.2186 0.4372 1.0000\n Fe Fe4 1.0000 0.8358 0.8271 0.6541 1.0000\n Co Co1 1.0000 0.6885 0.8456 0.2092 1.0000\n Co Co2 1.0000 0.2590 0.2590 0.0000 1.0000\n Co Co3 1.0000 0.7500 0.2500 0.5000 1.0000\n Co Co4 1.0000 0.2500 0.7500 0.5000 1.0000\n O O1 1.0000 0.8951 0.8951 0.2354 1.0000\n O O2 1.0000 0.6598 0.6598 0.7646 1.0000\n O O3 1.0000 0.6598 0.8951 0.0000 1.0000\n O O4 1.0000 0.8951 0.6598 0.0000 1.0000\n O O5 1.0000 0.1732 0.6729 0.9007 1.0000\n O O6 1.0000 0.0394 0.2352 0.0253 1.0000\n O O7 1.0000 0.2921 0.2008 0.1918 1.0000\n O O8 1.0000 0.1609 0.2285 0.7766 1.0000\n O O9 1.0000 0.7381 0.7381 0.4763 1.0000\n O O10 1.0000 0.2619 0.2619 0.5237 1.0000\n O O11 1.0000 0.2619 0.7381 0.0000 1.0000\n O O12 1.0000 0.7381 0.2619 0.0000 1.0000\n O O13 1.0000 0.3736 0.8736 0.7471 1.0000\n O O14 1.0000 0.1264 0.6264 0.2529 1.0000\n O O15 1.0000 0.1264 0.8736 0.5000 1.0000\n O O16 1.0000 0.3736 0.6264 0.5000 1.0000\n O O17 1.0000 0.6264 0.3736 0.5000 1.0000\n O O18 1.0000 0.8736 0.1264 0.5000 1.0000\n O O19 1.0000 0.8736 0.3736 0.7471 1.0000\n O O20 1.0000 0.6264 0.1264 0.2529 1.0000\n O O21 1.0000 0.4737 0.5523 0.1046 1.0000\n O O22 1.0000 0.0000 0.5000 0.5000 1.0000\n O O23 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3b8e0009-156f-4a90-a1e2-9cb763561bb3", "mp_id": "mp-1218922", "action_prompt": "Rotate all surrounding atoms within 3.3748 angstrom of the center atom at index 4 by 183.8148 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SnTe(PbS)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnTe(PbS)4\n_chemical_formula_sum 'Sn1 Te1 Pb4 S4'\n_cell_volume 280.7700\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5949 0.5949 0.5949 1\n Te Te1 1 0.2981 0.2981 0.2981 1\n Pb Pb2 1 0.0040 0.0040 0.0040 1\n Pb Pb3 1 0.4017 0.4017 0.4017 1\n Pb Pb4 1 0.8001 0.8001 0.8001 1\n Pb Pb5 1 0.1988 0.1988 0.1988 1\n S S6 1 0.7022 0.7022 0.7022 1\n S S7 1 0.1007 0.1007 0.1007 1\n S S8 1 0.5002 0.5002 0.5002 1\n S S9 1 0.8995 0.8995 0.8995 1\n", "output": "data_image0\n_chemical_formula_structural SnTePb4S4\n_chemical_formula_sum \"Sn1 Te1 Pb4 S4\"\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.5949 0.5949 0.5949 1.0000\n Te Te1 1.0000 0.2981 0.2981 0.2981 1.0000\n Pb Pb1 1.0000 0.0040 0.0040 0.0040 1.0000\n Pb Pb2 1.0000 0.4017 0.4017 0.4017 1.0000\n Pb Pb3 1.0000 0.8001 0.8001 0.8001 1.0000\n Pb Pb4 1.0000 0.1988 0.1988 0.1988 1.0000\n S S1 1.0000 0.7022 0.7022 0.7022 1.0000\n S S2 1.0000 0.7476 0.6244 0.1007 1.0000\n S S3 1.0000 0.6351 0.1535 0.5002 1.0000\n S S4 1.0000 0.8995 0.8995 0.8995 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e9d947ff-1e78-4830-9139-178ff9410761", "mp_id": "mp-1219071", "action_prompt": "Rotate all surrounding atoms within 2.8635 angstrom of the center atom at index 2 by 176.5580 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SmEuB12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmEuB12\n_chemical_formula_sum 'Sm1 Eu1 B12'\n_cell_volume 141.0064\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5000 0.5000 0.5000 1\n Eu Eu1 1 -0.0000 0.0000 0.0000 1\n B B2 1 0.8998 0.6002 0.6002 1\n B B3 1 0.3998 0.1002 0.1002 1\n B B4 1 0.8998 0.8998 0.6002 1\n B B5 1 0.3998 0.3998 0.1002 1\n B B6 1 0.6002 0.8998 0.6002 1\n B B7 1 0.1002 0.3998 0.1002 1\n B B8 1 0.6002 0.6002 0.8998 1\n B B9 1 0.1002 0.1002 0.3998 1\n B B10 1 0.8998 0.6002 0.8998 1\n B B11 1 0.3998 0.1002 0.3998 1\n B B12 1 0.6002 0.8998 0.8998 1\n B B13 1 0.1002 0.3998 0.3998 1\n", "output": "data_image0\n_chemical_formula_structural SmEuB12\n_chemical_formula_sum \"Sm1 Eu1 B12\"\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.8998 0.6002 0.6002 1.0000\n B B2 1.0000 0.3998 0.1002 0.1002 1.0000\n B B3 1.0000 0.9206 0.2906 0.6002 1.0000\n B B4 1.0000 0.3998 0.3998 0.1002 1.0000\n B B5 1.0000 0.2094 0.3114 0.6002 1.0000\n B B6 1.0000 0.1002 0.3998 0.1002 1.0000\n B B7 1.0000 0.9994 0.4110 0.8998 1.0000\n B B8 1.0000 0.1002 0.1002 0.3998 1.0000\n B B9 1.0000 0.7106 0.3902 0.8998 1.0000\n B B10 1.0000 0.3998 0.1002 0.3998 1.0000\n B B11 1.0000 0.0201 0.1014 0.8998 1.0000\n B B12 1.0000 0.7829 0.0029 0.3998 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e180ae88-3b0e-420c-bfee-5a53c1e34895", "mp_id": "mp-1219127", "action_prompt": "Rotate all surrounding atoms within 2.7260 angstrom of the center atom at index 12 by 97.3392 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Re3HgO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3HgO9\n_chemical_formula_sum 'Re3 Hg1 O9'\n_cell_volume 181.6406\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.5000 0.5000 0.4963 1\n Re Re1 1 0.5000 0.0000 0.4963 1\n Re Re2 1 0.0000 0.5000 0.4963 1\n Hg Hg3 1 0.0000 0.0000 0.7440 1\n O O4 1 0.5748 0.7874 0.5017 1\n O O5 1 0.2126 0.7874 0.5017 1\n O O6 1 0.2126 0.4252 0.5017 1\n O O7 1 0.7874 0.5748 0.5017 1\n O O8 1 0.7874 0.2126 0.5017 1\n O O9 1 0.4252 0.2126 0.5017 1\n O O10 1 0.5000 0.5000 0.9984 1\n O O11 1 0.5000 0.0000 0.9984 1\n O O12 1 0.0000 0.5000 0.9984 1\n", "output": "data_image0\n_chemical_formula_structural Re3HgO9\n_chemical_formula_sum \"Re3 Hg1 O9\"\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.5000 0.5000 0.4963 1.0000\n Re Re2 1.0000 0.5000 0.0000 0.4963 1.0000\n Re Re3 1.0000 0.1465 0.7929 0.0625 1.0000\n Hg Hg1 1.0000 0.0000 0.0000 0.7440 1.0000\n O O1 1.0000 0.5748 0.7874 0.5017 1.0000\n O O2 1.0000 0.1954 0.7530 0.5465 1.0000\n O O3 1.0000 0.3997 0.7993 0.9357 1.0000\n O O4 1.0000 0.8901 0.7802 0.1880 1.0000\n O O5 1.0000 0.0943 0.8265 0.5772 1.0000\n O O6 1.0000 0.4252 0.2126 0.5017 1.0000\n O O7 1.0000 0.5000 0.5000 0.9984 1.0000\n O O8 1.0000 0.5000 0.0000 0.9984 1.0000\n O O9 1.0000 0.0000 0.5000 0.9984 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8e07f5e4-83d9-4c43-848f-e451c3b8c915", "mp_id": "mp-1219578", "action_prompt": "Rotate all surrounding atoms within 3.1116 angstrom of the center atom at index 16 by 157.6737 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbSO3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSO3F\n_chemical_formula_sum 'Rb4 S4 O12 F4'\n_cell_volume 437.5935\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.3420 0.8250 1\n Rb Rb1 1 0.2500 0.1580 0.3250 1\n Rb Rb2 1 0.7500 0.6580 0.1750 1\n Rb Rb3 1 0.7500 0.8420 0.6750 1\n S S4 1 0.2500 0.8020 0.9390 1\n S S5 1 0.2500 0.6980 0.4390 1\n S S6 1 0.7500 0.1980 0.0610 1\n S S7 1 0.7500 0.3020 0.5610 1\n O O8 1 0.0532 0.7055 0.9119 1\n O O9 1 0.4468 0.7945 0.4119 1\n O O10 1 0.5532 0.2945 0.0881 1\n O O11 1 0.9468 0.2055 0.5881 1\n O O12 1 0.9468 0.2945 0.0881 1\n O O13 1 0.5532 0.2055 0.5881 1\n O O14 1 0.4468 0.7055 0.9119 1\n O O15 1 0.0532 0.7945 0.4119 1\n O O16 1 0.2500 0.9126 0.0673 1\n O O17 1 0.2500 0.5874 0.5673 1\n O O18 1 0.7500 0.0874 0.9327 1\n O O19 1 0.7500 0.4126 0.4327 1\n F F20 1 0.2500 0.9420 0.8003 1\n F F21 1 0.2500 0.5580 0.3003 1\n F F22 1 0.7500 0.0580 0.1997 1\n F F23 1 0.7500 0.4420 0.6997 1\n", "output": "data_image0\n_chemical_formula_structural Rb4S4O12F4\n_chemical_formula_sum \"Rb4 S4 O12 F4\"\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.3420 0.8250 1.0000\n Rb Rb2 1.0000 0.6063 0.6107 0.3250 1.0000\n Rb Rb3 1.0000 0.7500 0.6580 0.1750 1.0000\n Rb Rb4 1.0000 0.7500 0.8420 0.6750 1.0000\n S S1 1.0000 0.3022 0.0150 0.9390 1.0000\n S S2 1.0000 0.2500 0.6980 0.4390 1.0000\n S S3 1.0000 0.7500 0.1980 0.0610 1.0000\n S S4 1.0000 0.7500 0.3020 0.5610 1.0000\n O O1 1.0000 0.5298 0.0441 0.9119 1.0000\n O O2 1.0000 0.4468 0.7945 0.4119 1.0000\n O O3 1.0000 0.5532 0.2945 0.0881 1.0000\n O O4 1.0000 0.9468 0.2055 0.5881 1.0000\n O O5 1.0000 0.9468 0.2945 0.0881 1.0000\n O O6 1.0000 0.5532 0.2055 0.5881 1.0000\n O O7 1.0000 0.1657 0.1644 0.9119 1.0000\n O O8 1.0000 0.0532 0.7945 0.4119 1.0000\n O O9 1.0000 0.2500 0.9126 0.0673 1.0000\n O O10 1.0000 0.2500 0.5874 0.5673 1.0000\n O O11 1.0000 0.7500 0.0874 0.9327 1.0000\n O O12 1.0000 0.7500 0.4126 0.4327 1.0000\n F F1 1.0000 0.2362 0.8855 0.8003 1.0000\n F F2 1.0000 0.2500 0.5580 0.3003 1.0000\n F F3 1.0000 0.7500 0.0580 0.1997 1.0000\n F F4 1.0000 0.7500 0.4420 0.6997 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fa6a910c-7e8d-4565-ba45-2f33171b76a9", "mp_id": "mp-1219615", "action_prompt": "Rotate all surrounding atoms within 2.6863 angstrom of the center atom at index 14 by 223.4215 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbSNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSNO\n_chemical_formula_sum 'Rb4 S4 N4 O4'\n_cell_volume 426.6509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2492 0.3570 0.6422 1\n Rb Rb1 1 0.2508 0.1430 0.1422 1\n Rb Rb2 1 0.7492 0.6430 0.3578 1\n Rb Rb3 1 0.7508 0.8570 0.8578 1\n S S4 1 0.2477 0.8371 0.6089 1\n S S5 1 0.2523 0.6629 0.1089 1\n S S6 1 0.7477 0.1629 0.3911 1\n S S7 1 0.7523 0.3371 0.8911 1\n N N8 1 0.0565 0.7397 0.6092 1\n N N9 1 0.4435 0.7603 0.1092 1\n N N10 1 0.5565 0.2603 0.3908 1\n N N11 1 0.9435 0.2397 0.8908 1\n O O12 1 0.9465 0.2601 0.3900 1\n O O13 1 0.5535 0.2399 0.8900 1\n O O14 1 0.4465 0.7399 0.6100 1\n O O15 1 0.0535 0.7601 0.1100 1\n", "output": "data_image0\n_chemical_formula_structural Rb4S4N4O4\n_chemical_formula_sum \"Rb4 S4 N4 O4\"\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2492 0.3570 0.6422 1.0000\n Rb Rb2 1.0000 0.2508 0.1430 0.1422 1.0000\n Rb Rb3 1.0000 0.7492 0.6430 0.3578 1.0000\n Rb Rb4 1.0000 0.7508 0.8570 0.8578 1.0000\n S S1 1.0000 0.6670 0.7892 0.6089 1.0000\n S S2 1.0000 0.2523 0.6629 0.1089 1.0000\n S S3 1.0000 0.7477 0.1629 0.3911 1.0000\n S S4 1.0000 0.7523 0.3371 0.8911 1.0000\n N N1 1.0000 0.7295 0.9752 0.6092 1.0000\n N N2 1.0000 0.4435 0.7603 0.1092 1.0000\n N N3 1.0000 0.5565 0.2603 0.3908 1.0000\n N N4 1.0000 0.9435 0.2397 0.8908 1.0000\n O O1 1.0000 0.9465 0.2601 0.3900 1.0000\n O O2 1.0000 0.5535 0.2399 0.8900 1.0000\n O O3 1.0000 0.4465 0.7399 0.6100 1.0000\n O O4 1.0000 0.0535 0.7601 0.1100 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0fd77eca-b2df-4390-95ca-5aed52d822d9", "mp_id": "mp-1219892", "action_prompt": "Rotate all surrounding atoms within 3.4350 angstrom of the center atom at index 5 by 91.1356 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr6Ge3Se14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr6Ge3Se14\n_chemical_formula_sum 'Pr6 Ge3 Se14'\n_cell_volume 609.9783\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3097 0.1040 0.7554 1\n Pr Pr1 1 0.7943 0.6903 0.7554 1\n Pr Pr2 1 0.8960 0.2057 0.7554 1\n Pr Pr3 1 0.0250 0.5630 0.2494 1\n Pr Pr4 1 0.5380 0.9750 0.2494 1\n Pr Pr5 1 0.4370 0.4620 0.2494 1\n Ge Ge6 1 -0.0000 0.0000 0.1710 1\n Ge Ge7 1 0.3333 0.6667 0.6636 1\n Ge Ge8 1 0.6667 0.3333 0.5169 1\n Se Se9 1 0.0000 -0.0000 0.5508 1\n Se Se10 1 0.3334 0.6667 0.0441 1\n Se Se11 1 0.1485 0.2308 0.0140 1\n Se Se12 1 0.0823 0.8515 0.0140 1\n Se Se13 1 0.7692 0.9177 0.0140 1\n Se Se14 1 0.1845 0.4359 0.5080 1\n Se Se15 1 0.2514 0.8156 0.5080 1\n Se Se16 1 0.5641 0.7486 0.5080 1\n Se Se17 1 0.4125 0.1721 0.2785 1\n Se Se18 1 0.7595 0.5875 0.2785 1\n Se Se19 1 0.8279 0.2404 0.2786 1\n Se Se20 1 0.9232 0.4991 0.7672 1\n Se Se21 1 0.5759 0.0768 0.7671 1\n Se Se22 1 0.5009 0.4241 0.7672 1\n", "output": "data_image0\n_chemical_formula_structural Pr6Ge3Se14\n_chemical_formula_sum \"Pr6 Ge3 Se14\"\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3097 0.1040 0.7554 1.0000\n Pr Pr2 1.0000 0.7943 0.6903 0.7554 1.0000\n Pr Pr3 1.0000 0.8960 0.2057 0.7554 1.0000\n Pr Pr4 1.0000 0.0250 0.5630 0.2494 1.0000\n Pr Pr5 1.0000 0.5380 0.9750 0.2494 1.0000\n Pr Pr6 1.0000 0.4370 0.4620 0.2494 1.0000\n Ge Ge1 1.0000 1.0000 0.0000 0.1710 1.0000\n Ge Ge2 1.0000 0.3333 0.6667 0.6636 1.0000\n Ge Ge3 1.0000 0.6667 0.3333 0.5169 1.0000\n Se Se1 1.0000 0.0000 1.0000 0.5508 1.0000\n Se Se2 1.0000 0.4266 0.6667 0.6156 1.0000\n Se Se3 1.0000 0.1910 0.2308 0.5580 1.0000\n Se Se4 1.0000 0.0823 0.8515 0.0140 1.0000\n Se Se5 1.0000 0.7692 0.9177 0.0140 1.0000\n Se Se6 1.0000 0.5757 0.4359 0.6653 1.0000\n Se Se7 1.0000 0.2514 0.8156 0.5080 1.0000\n Se Se8 1.0000 0.7276 0.7486 0.2727 1.0000\n Se Se9 1.0000 0.3062 0.1721 0.0371 1.0000\n Se Se10 1.0000 0.5111 0.5874 0.7921 1.0000\n Se Se11 1.0000 0.8279 0.2404 0.2786 1.0000\n Se Se12 1.0000 0.9232 0.4991 0.7672 1.0000\n Se Se13 1.0000 0.5759 0.0768 0.7671 1.0000\n Se Se14 1.0000 0.7107 0.4240 0.0935 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5f7c7d80-bbfb-4a1a-8c39-2c64a7b81d9e", "mp_id": "mp-1219893", "action_prompt": "Rotate all surrounding atoms within 2.7408 angstrom of the center atom at index 7 by 150.1621 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2MnRhO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2MnRhO6\n_chemical_formula_sum 'Pr4 Mn2 Rh2 O12'\n_cell_volume 253.3690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5669 0.7290 0.7511 1\n Pr Pr1 1 0.0669 0.2710 0.7489 1\n Pr Pr2 1 0.4331 0.2710 0.2489 1\n Pr Pr3 1 0.9331 0.7290 0.2511 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.0000 0.0000 0.5000 1\n Rh Rh6 1 0.5000 0.5000 0.5000 1\n Rh Rh7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.7970 0.2477 0.9497 1\n O O9 1 0.2970 0.7523 0.5503 1\n O O10 1 0.2012 0.3536 0.4516 1\n O O11 1 0.7012 0.6464 0.0484 1\n O O12 1 0.2030 0.7523 0.0503 1\n O O13 1 0.7030 0.2477 0.4497 1\n O O14 1 0.7988 0.6464 0.5484 1\n O O15 1 0.2988 0.3536 0.9516 1\n O O16 1 0.9674 0.8567 0.7452 1\n O O17 1 0.4674 0.1433 0.7548 1\n O O18 1 0.0326 0.1433 0.2548 1\n O O19 1 0.5326 0.8567 0.2452 1\n", "output": "data_image0\n_chemical_formula_structural Pr4Mn2Rh2O12\n_chemical_formula_sum \"Pr4 Mn2 Rh2 O12\"\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.5669 0.7290 0.7511 1.0000\n Pr Pr2 1.0000 0.0669 0.2710 0.7489 1.0000\n Pr Pr3 1.0000 0.4331 0.2710 0.2489 1.0000\n Pr Pr4 1.0000 0.9331 0.7290 0.2511 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh1 1.0000 0.5000 0.5000 0.5000 1.0000\n Rh Rh2 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6202 0.5953 0.9497 1.0000\n O O2 1.0000 0.2970 0.7523 0.5503 1.0000\n O O3 1.0000 0.2012 0.3536 0.4516 1.0000\n O O4 1.0000 0.4827 0.9181 0.0484 1.0000\n O O5 1.0000 0.9658 0.0842 0.0503 1.0000\n O O6 1.0000 0.7030 0.2477 0.4497 1.0000\n O O7 1.0000 0.7988 0.6464 0.5484 1.0000\n O O8 1.0000 0.1033 0.7614 0.9516 1.0000\n O O9 1.0000 0.6670 0.3448 0.7452 1.0000\n O O10 1.0000 0.4674 0.1433 0.7548 1.0000\n O O11 1.0000 0.9190 0.3347 0.2548 1.0000\n O O12 1.0000 0.5326 0.8567 0.2452 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ece96f0e-9828-4fba-8d48-f397353f23c0", "mp_id": "mp-1220065", "action_prompt": "Rotate all surrounding atoms within 3.8549 angstrom of the center atom at index 38 by 229.1486 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb3(Cr5Se8)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3(Cr5Se8)4\n_chemical_formula_sum 'Rb3 Cr20 Se32'\n_cell_volume 1233.8062\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2318 0.7317 0.7319 1\n Rb Rb1 1 0.5000 0.0000 0.0000 1\n Rb Rb2 1 0.7682 0.2683 0.2681 1\n Cr Cr3 1 0.7937 0.6093 0.1293 1\n Cr Cr4 1 0.0429 0.8589 0.3786 1\n Cr Cr5 1 0.2921 0.1073 0.6272 1\n Cr Cr6 1 0.5432 0.3585 0.8781 1\n Cr Cr7 1 0.9571 0.1411 0.6214 1\n Cr Cr8 1 0.2063 0.3907 0.8707 1\n Cr Cr9 1 0.4568 0.6415 0.1219 1\n Cr Cr10 1 0.7079 0.8927 0.3728 1\n Cr Cr11 1 0.3742 0.8745 0.3758 1\n Cr Cr12 1 0.6258 0.1255 0.6242 1\n Cr Cr13 1 0.8756 0.3753 0.8743 1\n Cr Cr14 1 0.1244 0.6247 0.1257 1\n Cr Cr15 1 0.4125 0.3224 0.4862 1\n Cr Cr16 1 0.6625 0.5711 0.7356 1\n Cr Cr17 1 0.9112 0.8207 0.9852 1\n Cr Cr18 1 0.1617 0.0710 0.2358 1\n Cr Cr19 1 0.3375 0.4289 0.2644 1\n Cr Cr20 1 0.5875 0.6776 0.5138 1\n Cr Cr21 1 0.8383 0.9290 0.7642 1\n Cr Cr22 1 0.0888 0.1793 0.0148 1\n Se Se23 1 0.3439 0.5005 0.4917 1\n Se Se24 1 0.5938 0.7508 0.7418 1\n Se Se25 1 0.8443 0.0015 0.9923 1\n Se Se26 1 0.0945 0.2506 0.2420 1\n Se Se27 1 0.4062 0.2492 0.2582 1\n Se Se28 1 0.6561 0.4995 0.5083 1\n Se Se29 1 0.9055 0.7494 0.7580 1\n Se Se30 1 0.1557 0.9985 0.0077 1\n Se Se31 1 0.0684 0.3928 0.7234 1\n Se Se32 1 0.3186 0.6443 0.9736 1\n Se Se33 1 0.5701 0.8957 0.2249 1\n Se Se34 1 0.8205 0.1449 0.4754 1\n Se Se35 1 0.6814 0.3557 0.0264 1\n Se Se36 1 0.9316 0.6072 0.2766 1\n Se Se37 1 0.1795 0.8551 0.5246 1\n Se Se38 1 0.4299 0.1043 0.7751 1\n Se Se39 1 0.2655 0.6161 0.2718 1\n Se Se40 1 0.5155 0.8664 0.5219 1\n Se Se41 1 0.7656 0.1163 0.7718 1\n Se Se42 1 0.0159 0.3663 0.0216 1\n Se Se43 1 0.4845 0.1336 0.4781 1\n Se Se44 1 0.7345 0.3839 0.7282 1\n Se Se45 1 0.9841 0.6337 0.9784 1\n Se Se46 1 0.2344 0.8837 0.2282 1\n Se Se47 1 0.5953 0.6181 0.2738 1\n Se Se48 1 0.8455 0.8675 0.5238 1\n Se Se49 1 0.0956 0.1176 0.7736 1\n Se Se50 1 0.3457 0.3683 0.0241 1\n Se Se51 1 0.1545 0.1325 0.4762 1\n Se Se52 1 0.4047 0.3819 0.7262 1\n Se Se53 1 0.6543 0.6317 0.9759 1\n Se Se54 1 0.9044 0.8824 0.2264 1\n", "output": "data_image0\n_chemical_formula_structural Rb3Cr20Se32\n_chemical_formula_sum \"Rb3 Cr20 Se32\"\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6895 0.4867 0.3456 1.0000\n Rb Rb2 1.0000 0.0773 0.4988 0.1486 1.0000\n Rb Rb3 1.0000 0.7682 0.2683 0.2681 1.0000\n Cr Cr1 1.0000 0.7937 0.6093 0.1293 1.0000\n Cr Cr2 1.0000 0.0429 0.8589 0.3786 1.0000\n Cr Cr3 1.0000 0.1927 0.9677 0.8301 1.0000\n Cr Cr4 1.0000 0.4025 0.9633 0.5546 1.0000\n Cr Cr5 1.0000 0.9571 0.1411 0.6214 1.0000\n Cr Cr6 1.0000 0.2063 0.3907 0.8707 1.0000\n Cr Cr7 1.0000 0.4568 0.6415 0.1219 1.0000\n Cr Cr8 1.0000 0.7079 0.8927 0.3728 1.0000\n Cr Cr9 1.0000 0.3742 0.8745 0.3758 1.0000\n Cr Cr10 1.0000 0.5095 0.9482 0.8184 1.0000\n Cr Cr11 1.0000 0.8756 0.3753 0.8743 1.0000\n Cr Cr12 1.0000 0.1244 0.6247 0.1257 1.0000\n Cr Cr13 1.0000 0.4125 0.3224 0.4862 1.0000\n Cr Cr14 1.0000 0.6625 0.5711 0.7356 1.0000\n Cr Cr15 1.0000 0.9112 0.8207 0.9852 1.0000\n Cr Cr16 1.0000 0.1617 0.0710 0.2358 1.0000\n Cr Cr17 1.0000 0.3375 0.4289 0.2644 1.0000\n Cr Cr18 1.0000 0.5875 0.6776 0.5138 1.0000\n Cr Cr19 1.0000 0.8383 0.9290 0.7642 1.0000\n Cr Cr20 1.0000 0.0888 0.1793 0.0148 1.0000\n Se Se1 1.0000 0.3439 0.5005 0.4917 1.0000\n Se Se2 1.0000 0.5938 0.7508 0.7418 1.0000\n Se Se3 1.0000 0.8443 0.0015 0.9923 1.0000\n Se Se4 1.0000 0.0945 0.2506 0.2420 1.0000\n Se Se5 1.0000 0.4062 0.2492 0.2582 1.0000\n Se Se6 1.0000 0.6561 0.4995 0.5083 1.0000\n Se Se7 1.0000 0.9055 0.7494 0.7580 1.0000\n Se Se8 1.0000 0.9200 0.5850 0.4354 1.0000\n Se Se9 1.0000 0.0684 0.3928 0.7234 1.0000\n Se Se10 1.0000 0.3186 0.6443 0.9736 1.0000\n Se Se11 1.0000 0.5701 0.8957 0.2249 1.0000\n Se Se12 1.0000 0.8205 0.1449 0.4754 1.0000\n Se Se13 1.0000 0.9845 0.1947 0.8854 1.0000\n Se Se14 1.0000 0.9316 0.6072 0.2766 1.0000\n Se Se15 1.0000 0.4002 0.1852 0.3378 1.0000\n Se Se16 1.0000 0.4299 0.1043 0.7751 1.0000\n Se Se17 1.0000 0.2655 0.6161 0.2718 1.0000\n Se Se18 1.0000 0.7252 0.1723 0.3308 1.0000\n Se Se19 1.0000 0.7536 0.0903 0.7680 1.0000\n Se Se20 1.0000 0.0159 0.3663 0.0216 1.0000\n Se Se21 1.0000 0.2658 0.8084 0.8690 1.0000\n Se Se22 1.0000 0.4747 0.8041 0.5944 1.0000\n Se Se23 1.0000 0.9841 0.6337 0.9784 1.0000\n Se Se24 1.0000 0.2344 0.8837 0.2282 1.0000\n Se Se25 1.0000 0.5953 0.6181 0.2738 1.0000\n Se Se26 1.0000 0.8455 0.8675 0.5238 1.0000\n Se Se27 1.0000 0.0837 0.0907 0.7663 1.0000\n Se Se28 1.0000 0.6370 0.1810 0.8773 1.0000\n Se Se29 1.0000 0.1545 0.1325 0.4762 1.0000\n Se Se30 1.0000 0.1452 0.8041 0.5966 1.0000\n Se Se31 1.0000 0.6543 0.6317 0.9759 1.0000\n Se Se32 1.0000 0.9044 0.8824 0.2264 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d2d43c5e-0006-4742-8d9e-ae00f06cceae", "mp_id": "mp-1220070", "action_prompt": "Rotate all surrounding atoms within 3.8129 angstrom of the center atom at index 20 by 131.7581 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2Fe20Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Fe20Si2C\n_chemical_formula_sum 'Pr2 Fe20 Si2 C1'\n_cell_volume 326.4120\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3742 0.7511 0.2541 1\n Pr Pr1 1 0.6258 0.2489 0.7459 1\n Fe Fe2 1 0.1774 0.5829 0.8253 1\n Fe Fe3 1 0.4344 0.3235 0.0807 1\n Fe Fe4 1 0.2698 0.4196 0.3315 1\n Fe Fe5 1 0.8562 0.8327 0.9177 1\n Fe Fe6 1 0.1909 0.1676 0.4214 1\n Fe Fe7 1 0.4375 0.9195 0.6711 1\n Fe Fe8 1 0.2579 0.6760 0.5774 1\n Fe Fe9 1 0.8572 0.0786 0.1747 1\n Fe Fe10 1 0.8226 0.4171 0.1747 1\n Fe Fe11 1 0.5656 0.6765 0.9193 1\n Fe Fe12 1 0.7302 0.5804 0.6685 1\n Fe Fe13 1 0.1438 0.1673 0.0823 1\n Fe Fe14 1 0.8091 0.8324 0.5786 1\n Fe Fe15 1 0.5625 0.0805 0.3289 1\n Fe Fe16 1 0.7421 0.3240 0.4226 1\n Fe Fe17 1 0.1428 0.9214 0.8253 1\n Fe Fe18 1 0.1231 0.2481 0.7488 1\n Fe Fe19 1 0.8769 0.7519 0.2512 1\n Fe Fe20 1 0.0000 0.5000 0.0000 1\n Fe Fe21 1 0.0000 0.5000 0.5000 1\n Si Si22 1 0.5000 0.0000 0.0000 1\n Si Si23 1 0.0000 0.0000 0.5000 1\n C C24 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Pr2Fe20Si2C\n_chemical_formula_sum \"Pr2 Fe20 Si2 C1\"\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.2927 0.0895 0.2541 1.0000\n Pr Pr2 1.0000 0.0221 0.6030 0.7459 1.0000\n Fe Fe1 1.0000 0.5554 0.5959 0.8253 1.0000\n Fe Fe2 1.0000 0.7323 0.4160 0.0807 1.0000\n Fe Fe3 1.0000 0.0439 0.5200 0.3315 1.0000\n Fe Fe4 1.0000 0.6431 0.9248 0.9177 1.0000\n Fe Fe5 1.0000 0.1909 0.1676 0.4214 1.0000\n Fe Fe6 1.0000 0.4375 0.9195 0.6711 1.0000\n Fe Fe7 1.0000 0.2579 0.6760 0.5774 1.0000\n Fe Fe8 1.0000 0.8572 0.0786 0.1747 1.0000\n Fe Fe9 1.0000 0.7594 0.0965 0.1747 1.0000\n Fe Fe10 1.0000 0.5826 0.2764 0.9193 1.0000\n Fe Fe11 1.0000 0.2709 0.1724 0.6685 1.0000\n Fe Fe12 1.0000 0.6718 0.7677 0.0823 1.0000\n Fe Fe13 1.0000 0.8091 0.8324 0.5786 1.0000\n Fe Fe14 1.0000 0.5625 0.0805 0.3289 1.0000\n Fe Fe15 1.0000 0.7421 0.3240 0.4226 1.0000\n Fe Fe16 1.0000 0.1428 0.9214 0.8253 1.0000\n Fe Fe17 1.0000 0.1879 0.9409 0.7488 1.0000\n Fe Fe18 1.0000 0.1270 0.7516 0.2512 1.0000\n Fe Fe19 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.5000 0.0000 0.0000 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.8361 0.1659 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "44bf10c9-0d54-4871-8245-d1b717cc7d9a", "mp_id": "mp-1220202", "action_prompt": "Rotate all surrounding atoms within 3.8177 angstrom of the center atom at index 0 by 252.9201 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd4Zn3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd4Zn3Au5\n_chemical_formula_sum 'Nd4 Zn3 Au5'\n_cell_volume 264.0935\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.5000 0.5044 0.7880 1\n Nd Nd1 1 0.5000 0.0017 0.7175 1\n Nd Nd2 1 0.0000 0.4899 0.2128 1\n Nd Nd3 1 0.0000 0.9941 0.2814 1\n Zn Zn4 1 0.5000 0.6950 0.4196 1\n Zn Zn5 1 0.0000 0.7987 0.9191 1\n Zn Zn6 1 0.0000 0.3109 0.5759 1\n Au Au7 1 0.5000 0.7727 0.0878 1\n Au Au8 1 0.5000 0.2883 0.4303 1\n Au Au9 1 -0.0000 0.2161 0.8930 1\n Au Au10 1 -0.0000 0.7186 0.5868 1\n Au Au11 1 0.5000 0.2097 0.0875 1\n", "output": "data_image0\n_chemical_formula_structural Nd4Zn3Au5\n_chemical_formula_sum \"Nd4 Zn3 Au5\"\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.5000 0.5044 0.7880 1.0000\n Nd Nd2 1.0000 0.5000 0.5741 0.2407 1.0000\n Nd Nd3 1.0000 0.0000 0.4899 0.2128 1.0000\n Nd Nd4 1.0000 0.0000 0.9941 0.2814 1.0000\n Zn Zn1 1.0000 0.5000 0.0572 0.7347 1.0000\n Zn Zn2 1.0000 0.0000 0.5591 0.4961 1.0000\n Zn Zn3 1.0000 0.0000 0.3343 0.0176 1.0000\n Au Au1 1.0000 0.5000 0.6817 0.7673 1.0000\n Au Au2 1.0000 0.5000 0.1859 0.0806 1.0000\n Au Au3 1.0000 0.0000 0.6991 0.0041 1.0000\n Au Au4 1.0000 0.0000 0.2284 0.6644 1.0000\n Au Au5 1.0000 0.5000 0.8436 0.2507 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "342f5190-7852-4447-96fa-37ce34da5d0b", "mp_id": "mp-1220419", "action_prompt": "Rotate all surrounding atoms within 3.1473 angstrom of the center atom at index 6 by 248.1155 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd2(CoCu)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2(CoCu)5\n_chemical_formula_sum 'Nd2 Co5 Cu5'\n_cell_volume 179.0228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0000 0.5000 0.0000 1\n Nd Nd1 1 0.0000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.3455 1\n Co Co3 1 0.0000 0.0000 0.8357 1\n Co Co4 1 0.0000 0.0000 0.1643 1\n Co Co5 1 0.0000 0.5000 0.6545 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Cu Cu7 1 0.5000 0.0000 0.0000 1\n Cu Cu8 1 0.5000 0.7502 0.2514 1\n Cu Cu9 1 0.5000 0.2498 0.7486 1\n Cu Cu10 1 0.5000 0.2498 0.2514 1\n Cu Cu11 1 0.5000 0.7502 0.7486 1\n", "output": "data_image0\n_chemical_formula_structural Nd2Co5Cu5\n_chemical_formula_sum \"Nd2 Co5 Cu5\"\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nd Nd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.3808 0.5000 0.7753 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.8357 1.0000\n Co Co3 1.0000 0.0000 0.0000 0.1643 1.0000\n Co Co4 1.0000 0.9919 0.5000 0.6601 1.0000\n Co Co5 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.0083 0.7502 0.5927 1.0000\n Cu Cu3 1.0000 0.9917 0.2498 0.4073 1.0000\n Cu Cu4 1.0000 0.0083 0.2498 0.5927 1.0000\n Cu Cu5 1.0000 0.9917 0.7502 0.4073 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d5ca59ef-749c-41ad-876f-4b31515b3c6d", "mp_id": "mp-1220444", "action_prompt": "Rotate all surrounding atoms within 2.8434 angstrom of the center atom at index 11 by 294.5202 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nb6CdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb6CdS8\n_chemical_formula_sum 'Nb6 Cd1 S8'\n_cell_volume 276.0960\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1137 0.6274 0.2499 1\n Nb Nb1 1 0.5137 0.8863 0.2499 1\n Nb Nb2 1 0.3725 0.4863 0.2499 1\n Nb Nb3 1 0.8863 0.3725 0.7501 1\n Nb Nb4 1 0.4863 0.1137 0.7501 1\n Nb Nb5 1 0.6274 0.5137 0.7501 1\n Cd Cd6 1 0.0000 0.0000 0.5000 1\n S S7 1 0.6667 0.3333 0.2499 1\n S S8 1 0.3333 0.6667 0.7501 1\n S S9 1 0.2873 0.9434 0.2503 1\n S S10 1 0.6561 0.7127 0.2503 1\n S S11 1 0.0566 0.3439 0.2503 1\n S S12 1 0.7127 0.0566 0.7497 1\n S S13 1 0.3439 0.2873 0.7497 1\n S S14 1 0.9434 0.6561 0.7497 1\n", "output": "data_image0\n_chemical_formula_structural Nb6CdS8\n_chemical_formula_sum \"Nb6 Cd1 S8\"\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.8125 0.3727 0.2499 1.0000\n Nb Nb2 1.0000 0.5137 0.8863 0.2499 1.0000\n Nb Nb3 1.0000 0.2041 0.6602 0.2499 1.0000\n Nb Nb4 1.0000 0.8067 0.2124 0.7501 1.0000\n Nb Nb5 1.0000 0.4863 0.1137 0.7501 1.0000\n Nb Nb6 1.0000 0.6274 0.5137 0.7501 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n S S1 1.0000 0.6667 0.3333 0.2499 1.0000\n S S2 1.0000 0.3333 0.6667 0.7501 1.0000\n S S3 1.0000 0.2873 0.9434 0.2503 1.0000\n S S4 1.0000 0.6561 0.7127 0.2503 1.0000\n S S5 1.0000 0.0566 0.3439 0.2503 1.0000\n S S6 1.0000 0.7127 0.0566 0.7497 1.0000\n S S7 1.0000 0.3439 0.2873 0.7497 1.0000\n S S8 1.0000 0.9434 0.6561 0.7497 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6144769e-96c9-43b4-b35a-110bb6177bb3", "mp_id": "mp-1220553", "action_prompt": "Rotate all surrounding atoms within 2.7941 angstrom of the center atom at index 14 by 112.5433 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ni2N11Cl8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2N11Cl8\n_chemical_formula_sum 'Ni2 N11 Cl8'\n_cell_volume 495.0367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n Ni Ni1 1 0.5000 0.5000 0.5000 1\n N N2 1 0.0000 0.7727 0.0000 1\n N N3 1 0.5000 0.2709 0.5000 1\n N N4 1 0.5000 0.7291 0.5000 1\n N N5 1 0.0000 0.2273 0.0000 1\n N N6 1 0.5000 0.6423 0.0000 1\n N N7 1 0.0000 0.1428 0.5000 1\n N N8 1 0.0000 0.8572 0.5000 1\n N N9 1 0.5000 0.3577 0.0000 1\n N N10 1 0.5000 0.0000 0.0000 1\n N N11 1 0.5000 0.5000 0.0000 1\n N N12 1 0.0000 0.0000 0.5000 1\n Cl Cl13 1 0.2602 0.5000 0.6692 1\n Cl Cl14 1 0.7356 0.0000 0.1629 1\n Cl Cl15 1 0.2644 0.0000 0.8371 1\n Cl Cl16 1 0.7398 0.5000 0.3308 1\n Cl Cl17 1 0.7398 0.5000 0.6692 1\n Cl Cl18 1 0.2644 0.0000 0.1629 1\n Cl Cl19 1 0.7356 0.0000 0.8371 1\n Cl Cl20 1 0.2602 0.5000 0.3308 1\n", "output": "data_image0\n_chemical_formula_structural Ni2N11Cl8\n_chemical_formula_sum \"Ni2 N11 Cl8\"\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.7901 0.0000 0.6744 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0000 0.7727 0.0000 1.0000\n N N2 1.0000 0.5000 0.2709 0.5000 1.0000\n N N3 1.0000 0.5000 0.7291 0.5000 1.0000\n N N4 1.0000 0.0000 0.2273 0.0000 1.0000\n N N5 1.0000 0.5000 0.6423 0.0000 1.0000\n N N6 1.0000 0.0000 0.1428 0.5000 1.0000\n N N7 1.0000 0.0000 0.8572 0.5000 1.0000\n N N8 1.0000 0.5000 0.3577 0.0000 1.0000\n N N9 1.0000 0.5984 0.0000 0.3692 1.0000\n N N10 1.0000 0.5000 0.5000 0.0000 1.0000\n N N11 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.2602 0.5000 0.6692 1.0000\n Cl Cl2 1.0000 0.7356 0.0000 0.1629 1.0000\n Cl Cl3 1.0000 0.2644 0.0000 0.8371 1.0000\n Cl Cl4 1.0000 0.7398 0.5000 0.3308 1.0000\n Cl Cl5 1.0000 0.7398 0.5000 0.6692 1.0000\n Cl Cl6 1.0000 0.2644 0.0000 0.1629 1.0000\n Cl Cl7 1.0000 0.7356 0.0000 0.8371 1.0000\n Cl Cl8 1.0000 0.2602 0.5000 0.3308 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bbdea6d2-fde7-4674-a95a-7f69356e55cd", "mp_id": "mp-1220692", "action_prompt": "Rotate all surrounding atoms within 2.8066 angstrom of the center atom at index 9 by 105.0959 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nb3IrS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3IrS8\n_chemical_formula_sum 'Nb3 Ir1 S8'\n_cell_volume 243.9322\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.5000 0.5000 0.0000 1\n Nb Nb1 1 0.5000 0.0000 0.0000 1\n Nb Nb2 1 0.0000 0.5000 0.0000 1\n Ir Ir3 1 0.0000 0.0000 0.0000 1\n S S4 1 0.0389 0.0389 0.2468 1\n S S5 1 0.5430 0.5430 0.2478 1\n S S6 1 0.5527 0.0393 0.2461 1\n S S7 1 0.0393 0.5527 0.2461 1\n S S8 1 0.4473 0.9607 0.7539 1\n S S9 1 0.9607 0.4473 0.7539 1\n S S10 1 0.9611 0.9611 0.7532 1\n S S11 1 0.4570 0.4570 0.7522 1\n", "output": "data_image0\n_chemical_formula_structural Nb3IrS8\n_chemical_formula_sum \"Nb3 Ir1 S8\"\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3825 0.7945 0.0000 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb3 1.0000 0.7912 0.2371 0.0000 1.0000\n Ir Ir1 1.0000 0.3486 0.0888 0.0000 1.0000\n S S1 1.0000 0.0389 0.0389 0.2468 1.0000\n S S2 1.0000 0.5430 0.5430 0.2478 1.0000\n S S3 1.0000 0.5527 0.0393 0.2461 1.0000\n S S4 1.0000 0.0393 0.5527 0.2461 1.0000\n S S5 1.0000 0.4473 0.9607 0.7539 1.0000\n S S6 1.0000 0.9607 0.4473 0.7539 1.0000\n S S7 1.0000 0.9611 0.9611 0.7532 1.0000\n S S8 1.0000 0.4570 0.4570 0.7522 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a90d59cf-36b3-4621-af05-8ac9a4c3a90f", "mp_id": "mp-1220760", "action_prompt": "Rotate all surrounding atoms within 2.1676 angstrom of the center atom at index 13 by 208.1026 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaYIrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaYIrO4\n_chemical_formula_sum 'Na3 Y3 Ir3 O12'\n_cell_volume 253.0361\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9815 0.9815 0.0000 1\n Na Na1 1 0.6982 0.0001 0.5000 1\n Na Na2 1 0.0001 0.6982 0.5000 1\n Y Y3 1 0.6855 0.3418 0.5000 1\n Y Y4 1 0.3418 0.6855 0.5000 1\n Y Y5 1 0.2986 0.2986 0.5000 1\n Ir Ir6 1 0.6680 0.6680 0.0000 1\n Ir Ir7 1 0.3263 0.0025 0.0000 1\n Ir Ir8 1 0.0025 0.3263 0.0000 1\n O O9 1 0.5356 0.7849 0.0000 1\n O O10 1 0.2157 0.7585 0.0000 1\n O O11 1 0.2561 0.4507 0.0000 1\n O O12 1 0.7849 0.5356 0.0000 1\n O O13 1 0.7585 0.2157 0.0000 1\n O O14 1 0.4507 0.2561 0.0000 1\n O O15 1 0.5389 0.5389 0.5000 1\n O O16 1 0.4531 0.9990 0.5000 1\n O O17 1 0.9990 0.4531 0.5000 1\n O O18 1 0.7983 0.7983 0.5000 1\n O O19 1 0.1934 0.0134 0.5000 1\n O O20 1 0.0134 0.1934 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Na3Y3Ir3O12\n_chemical_formula_sum \"Na3 Y3 Ir3 O12\"\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9815 0.9815 0.0000 1.0000\n Na Na2 1.0000 0.6982 0.0001 0.5000 1.0000\n Na Na3 1.0000 0.0001 0.6982 0.5000 1.0000\n Y Y1 1.0000 0.6855 0.3418 0.5000 1.0000\n Y Y2 1.0000 0.3418 0.6855 0.5000 1.0000\n Y Y3 1.0000 0.2986 0.2986 0.5000 1.0000\n Ir Ir1 1.0000 0.6680 0.6680 0.0000 1.0000\n Ir Ir2 1.0000 0.3263 0.0025 0.0000 1.0000\n Ir Ir3 1.0000 0.5244 0.3263 0.0989 1.0000\n O O1 1.0000 0.5356 0.7849 0.0000 1.0000\n O O2 1.0000 0.2157 0.7585 0.0000 1.0000\n O O3 1.0000 0.2561 0.4507 0.0000 1.0000\n O O4 1.0000 0.7849 0.5356 0.0000 1.0000\n O O5 1.0000 0.7585 0.2157 0.0000 1.0000\n O O6 1.0000 0.4507 0.2561 0.0000 1.0000\n O O7 1.0000 0.5389 0.5389 0.5000 1.0000\n O O8 1.0000 0.4531 0.9990 0.5000 1.0000\n O O9 1.0000 0.9990 0.4531 0.5000 1.0000\n O O10 1.0000 0.7983 0.7983 0.5000 1.0000\n O O11 1.0000 0.1934 0.0134 0.5000 1.0000\n O O12 1.0000 0.0134 0.1934 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2633d3b-c80c-43b5-a070-b25fb66f0647", "mp_id": "mp-1221207", "action_prompt": "Rotate all surrounding atoms within 3.8395 angstrom of the center atom at index 14 by 276.1009 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na4Ca2SiP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Ca2SiP4\n_chemical_formula_sum 'Na8 Ca4 Si2 P8'\n_cell_volume 508.6016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4735 0.9437 0.3892 1\n Na Na1 1 0.9437 0.4735 0.8892 1\n Na Na2 1 0.8623 0.7194 0.1876 1\n Na Na3 1 0.2875 0.1357 0.2184 1\n Na Na4 1 0.8496 0.1392 0.2047 1\n Na Na5 1 0.1357 0.2875 0.7184 1\n Na Na6 1 0.7194 0.8623 0.6876 1\n Na Na7 1 0.1392 0.8496 0.7047 1\n Ca Ca8 1 0.0525 0.5284 0.3882 1\n Ca Ca9 1 0.4794 0.5305 0.3861 1\n Ca Ca10 1 0.5284 0.0525 0.8882 1\n Ca Ca11 1 0.5305 0.4794 0.8861 1\n Si Si12 1 0.6627 0.3295 0.5004 1\n Si Si13 1 0.3295 0.6627 0.0004 1\n P P14 1 0.6601 0.3358 0.1718 1\n P P15 1 0.3358 0.6601 0.6718 1\n P P16 1 0.2028 0.3932 0.1238 1\n P P17 1 0.6061 0.8007 0.0899 1\n P P18 1 0.2015 0.8061 0.1038 1\n P P19 1 0.8007 0.6061 0.5899 1\n P P20 1 0.3932 0.2028 0.6238 1\n P P21 1 0.8061 0.2015 0.6038 1\n", "output": "data_image0\n_chemical_formula_structural Na8Ca4Si2P8\n_chemical_formula_sum \"Na8 Ca4 Si2 P8\"\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0589 0.9318 0.8257 1.0000\n Na Na2 1.0000 0.3116 0.4988 0.9542 1.0000\n Na Na3 1.0000 0.8636 0.7202 0.1566 1.0000\n Na Na4 1.0000 0.5585 0.1272 0.5329 1.0000\n Na Na5 1.0000 0.6290 0.1501 0.8011 1.0000\n Na Na6 1.0000 0.1357 0.2875 0.7184 1.0000\n Na Na7 1.0000 0.7194 0.8623 0.6876 1.0000\n Na Na8 1.0000 0.1392 0.8496 0.7047 1.0000\n Ca Ca1 1.0000 0.8225 0.5089 0.1071 1.0000\n Ca Ca2 1.0000 0.8822 0.5260 0.5517 1.0000\n Ca Ca3 1.0000 0.0737 0.0705 0.2245 1.0000\n Ca Ca4 1.0000 0.2532 0.4899 0.4964 1.0000\n Si Si1 1.0000 0.9111 0.3378 0.1934 1.0000\n Si Si2 1.0000 0.3295 0.6627 0.0004 1.0000\n P P1 1.0000 0.6601 0.3358 0.1718 1.0000\n P P2 1.0000 0.3358 0.6601 0.6718 1.0000\n P P3 1.0000 0.2028 0.3932 0.1238 1.0000\n P P4 1.0000 0.6061 0.8007 0.0899 1.0000\n P P5 1.0000 0.2015 0.8061 0.1038 1.0000\n P P6 1.0000 0.1169 0.6167 0.1995 1.0000\n P P7 1.0000 0.9144 0.2069 0.4741 1.0000\n P P8 1.0000 0.9569 0.2197 0.9332 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "405912a3-921f-4700-bb66-162fdf0cf58b", "mp_id": "mp-1221380", "action_prompt": "Rotate all surrounding atoms within 2.8842 angstrom of the center atom at index 3 by 254.0496 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3EuTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3EuTi2Nb2O12\n_chemical_formula_sum 'Na3 Eu1 Ti2 Nb2 O12'\n_cell_volume 240.7227\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4966 0.5156 0.7485 1\n Na Na1 1 0.0028 0.0133 0.7495 1\n Na Na2 1 0.5070 0.4696 0.2500 1\n Eu Eu3 1 0.9978 0.9574 0.2500 1\n Ti Ti4 1 0.4974 0.9836 0.0075 1\n Ti Ti5 1 0.0081 0.4819 0.4938 1\n Nb Nb6 1 0.5004 0.9901 0.5120 1\n Nb Nb7 1 0.0034 0.4839 0.9869 1\n O O8 1 0.2084 0.8008 0.9809 1\n O O9 1 0.2820 0.2942 0.5329 1\n O O10 1 0.7927 0.2175 0.4592 1\n O O11 1 0.7183 0.7333 0.0453 1\n O O12 1 0.7895 0.2144 0.0414 1\n O O13 1 0.7222 0.7306 0.4554 1\n O O14 1 0.2055 0.7964 0.5214 1\n O O15 1 0.2883 0.2906 0.9647 1\n O O16 1 0.5617 0.9853 0.7544 1\n O O17 1 0.9287 0.4979 0.7463 1\n O O18 1 0.4239 0.0253 0.2470 1\n O O19 1 0.0651 0.5184 0.2529 1\n", "output": "data_image0\n_chemical_formula_structural Na3EuTi2Nb2O12\n_chemical_formula_sum \"Na3 Eu1 Ti2 Nb2 O12\"\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4966 0.5156 0.7485 1.0000\n Na Na2 1.0000 0.0028 0.0133 0.7495 1.0000\n Na Na3 1.0000 0.5070 0.4696 0.2500 1.0000\n Eu Eu1 1.0000 0.9978 0.9574 0.2500 1.0000\n Ti Ti1 1.0000 0.4974 0.9836 0.0075 1.0000\n Ti Ti2 1.0000 0.0081 0.4819 0.4938 1.0000\n Nb Nb1 1.0000 0.5004 0.9901 0.5120 1.0000\n Nb Nb2 1.0000 0.0034 0.4839 0.9869 1.0000\n O O1 1.0000 0.0589 0.7467 0.9809 1.0000\n O O2 1.0000 0.2820 0.2942 0.5329 1.0000\n O O3 1.0000 0.3312 0.3573 0.4592 1.0000\n O O4 1.0000 0.8548 0.2852 0.0453 1.0000\n O O5 1.0000 0.3291 0.3624 0.0414 1.0000\n O O6 1.0000 0.8511 0.2811 0.4554 1.0000\n O O7 1.0000 0.0553 0.7519 0.5214 1.0000\n O O8 1.0000 0.2883 0.2906 0.9647 1.0000\n O O9 1.0000 0.5617 0.9853 0.7544 1.0000\n O O10 1.0000 0.9287 0.4979 0.7463 1.0000\n O O11 1.0000 0.2435 0.7608 0.2470 1.0000\n O O12 1.0000 0.8220 0.9632 0.2529 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6306e182-b7e1-46e9-956d-a05c61ff0411", "mp_id": "mp-1221838", "action_prompt": "Rotate all surrounding atoms within 3.4963 angstrom of the center atom at index 2 by 122.2797 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Cr2O8\n_chemical_formula_sum 'Mn3 Cr2 O8'\n_cell_volume 153.3101\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.2500 0.3750 0.3750 1\n Mn Mn1 1 0.2500 0.8750 0.3750 1\n Mn Mn2 1 0.7500 0.3750 0.3750 1\n Cr Cr3 1 0.5075 0.7537 0.7388 1\n Cr Cr4 1 0.9925 0.9963 0.0112 1\n O O5 1 0.2518 0.1259 0.6223 1\n O O6 1 0.7470 0.1137 0.1393 1\n O O7 1 0.7470 0.6333 0.1393 1\n O O8 1 0.2274 0.1137 0.1393 1\n O O9 1 0.2482 0.6241 0.1277 1\n O O10 1 0.7530 0.6363 0.6107 1\n O O11 1 0.7530 0.1167 0.6107 1\n O O12 1 0.2726 0.6363 0.6107 1\n", "output": "data_image0\n_chemical_formula_structural Mn3Cr2O8\n_chemical_formula_sum \"Mn3 Cr2 O8\"\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.2500 0.3750 0.3750 1.0000\n Mn Mn2 1.0000 0.1839 0.2667 0.8989 1.0000\n Mn Mn3 1.0000 0.7500 0.3750 0.3750 1.0000\n Cr Cr1 1.0000 0.9500 0.6045 0.7046 1.0000\n Cr Cr2 1.0000 0.4178 0.9288 0.0932 1.0000\n O O1 1.0000 0.6196 0.6408 0.4016 1.0000\n O O2 1.0000 0.4624 0.2297 0.8245 1.0000\n O O3 1.0000 0.3937 0.1172 0.3297 1.0000\n O O4 1.0000 0.2274 0.1137 0.1393 1.0000\n O O5 1.0000 0.8804 0.1092 0.3484 1.0000\n O O6 1.0000 0.0376 0.5203 0.9255 1.0000\n O O7 1.0000 0.1063 0.6328 0.4203 1.0000\n O O8 1.0000 0.2726 0.6363 0.6107 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "733f4276-be8a-4dbe-b8d7-79d21cbca9eb", "mp_id": "mp-1221843", "action_prompt": "Rotate all surrounding atoms within 3.1303 angstrom of the center atom at index 17 by 240.2730 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3(Al2Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(Al2Si)2\n_chemical_formula_sum 'Mn6 Al8 Si4'\n_cell_volume 228.6998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1245 0.3755 0.2500 1\n Mn Mn1 1 0.4592 0.7094 0.5833 1\n Mn Mn2 1 0.7906 0.0408 0.9167 1\n Mn Mn3 1 0.2020 0.9503 0.0884 1\n Mn Mn4 1 0.5497 0.2980 0.4116 1\n Mn Mn5 1 0.8775 0.6225 0.7500 1\n Al Al6 1 0.1308 0.0395 0.5816 1\n Al Al7 1 0.4605 0.3692 0.9184 1\n Al Al8 1 0.8785 0.2897 0.0825 1\n Al Al9 1 0.2103 0.6215 0.4175 1\n Al Al10 1 0.5440 0.9560 0.7500 1\n Al Al11 1 0.5373 0.6292 0.0858 1\n Al Al12 1 0.8708 0.9627 0.4142 1\n Al Al13 1 0.2051 0.2949 0.7500 1\n Si Si14 1 0.4552 0.0448 0.2500 1\n Si Si15 1 0.7861 0.3792 0.5826 1\n Si Si16 1 0.1208 0.7139 0.9174 1\n Si Si17 1 0.7971 0.7029 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Mn6Al8Si4\n_chemical_formula_sum \"Mn6 Al8 Si4\"\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.9651 0.4522 0.0924 1.0000\n Mn Mn2 1.0000 0.4592 0.7094 0.5833 1.0000\n Mn Mn3 1.0000 0.7906 0.0408 0.9167 1.0000\n Mn Mn4 1.0000 0.7256 0.9464 0.0964 1.0000\n Mn Mn5 1.0000 0.2847 0.4166 0.1676 1.0000\n Mn Mn6 1.0000 0.8775 0.6225 0.7500 1.0000\n Al Al1 1.0000 0.1308 0.0395 0.5816 1.0000\n Al Al2 1.0000 0.4605 0.3692 0.9184 1.0000\n Al Al3 1.0000 0.7632 0.1311 0.4085 1.0000\n Al Al4 1.0000 0.7549 0.8192 0.0110 1.0000\n Al Al5 1.0000 0.5440 0.9560 0.7500 1.0000\n Al Al6 1.0000 0.2531 0.5494 0.2500 1.0000\n Al Al7 1.0000 0.6131 0.0843 0.1641 1.0000\n Al Al8 1.0000 0.2051 0.2949 0.7500 1.0000\n Si Si1 1.0000 0.4822 0.0472 0.2449 1.0000\n Si Si2 1.0000 0.7861 0.3792 0.5826 1.0000\n Si Si3 1.0000 0.1208 0.7139 0.9174 1.0000\n Si Si4 1.0000 0.7971 0.7029 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1ed653ab-dbb0-4b88-bd0d-048ced6ec032", "mp_id": "mp-1221998", "action_prompt": "Rotate all surrounding atoms within 2.6452 angstrom of the center atom at index 0 by 282.3608 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2O3\n_chemical_formula_sum 'Mg2 Fe4 O6'\n_cell_volume 114.3321\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Fe Fe2 1 0.8262 0.3477 0.5000 1\n Fe Fe3 1 0.6738 0.6522 -0.0000 1\n Fe Fe4 1 0.3262 0.3477 0.0000 1\n Fe Fe5 1 0.1738 0.6522 0.5000 1\n O O6 1 0.5000 0.0000 0.0000 1\n O O7 1 -0.0000 0.0000 0.5000 1\n O O8 1 0.8390 0.3223 0.0000 1\n O O9 1 0.3390 0.3222 0.5000 1\n O O10 1 0.1611 0.6777 1.0000 1\n O O11 1 0.6611 0.6777 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Fe4O6\n_chemical_formula_sum \"Mg2 Fe4 O6\"\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.8262 0.3477 0.5000 1.0000\n Fe Fe2 1.0000 0.6738 0.6522 1.0000 1.0000\n Fe Fe3 1.0000 0.3262 0.3477 0.0000 1.0000\n Fe Fe4 1.0000 0.1738 0.6522 0.5000 1.0000\n O O1 1.0000 0.8930 0.0000 0.5120 1.0000\n O O2 1.0000 0.5112 0.0000 0.1070 1.0000\n O O3 1.0000 0.8390 0.3223 1.0000 1.0000\n O O4 1.0000 0.3390 0.3222 0.5000 1.0000\n O O5 1.0000 0.5767 0.6777 0.7258 1.0000\n O O6 1.0000 0.6611 0.6777 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9687c55d-58f7-4263-a76c-f9eebe89d2eb", "mp_id": "mp-1222146", "action_prompt": "Rotate all surrounding atoms within 2.3140 angstrom of the center atom at index 13 by 311.6422 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgIn2Ga2CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgIn2Ga2CuO8\n_chemical_formula_sum 'Mg1 In2 Ga2 Cu1 O8'\n_cell_volume 167.8693\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.7158 0.3575 1\n In In1 1 0.0000 0.9992 0.9990 1\n In In2 1 0.5000 0.5013 0.9982 1\n Ga Ga3 1 0.0000 0.7886 0.6419 1\n Ga Ga4 1 0.0000 0.2055 0.3623 1\n Cu Cu5 1 0.5000 0.2865 0.6428 1\n O O6 1 0.5000 0.3602 0.3902 1\n O O7 1 0.0000 0.8796 0.3867 1\n O O8 1 0.5000 0.6457 0.6138 1\n O O9 1 0.0000 0.1173 0.6099 1\n O O10 1 0.5000 0.2114 0.8762 1\n O O11 1 0.0000 0.7067 0.8709 1\n O O12 1 0.5000 0.7898 0.1196 1\n O O13 1 0.0000 0.2924 0.1311 1\n", "output": "data_image0\n_chemical_formula_structural MgIn2Ga2CuO8\n_chemical_formula_sum \"Mg1 In2 Ga2 Cu1 O8\"\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.7158 0.3575 1.0000\n In In1 1.0000 0.6906 0.6630 0.9990 1.0000\n In In2 1.0000 0.6738 0.5459 0.9982 1.0000\n Ga Ga1 1.0000 0.0000 0.7886 0.6419 1.0000\n Ga Ga2 1.0000 0.0108 0.2083 0.3623 1.0000\n Cu Cu1 1.0000 0.5000 0.2865 0.6428 1.0000\n O O1 1.0000 0.5000 0.3602 0.3902 1.0000\n O O2 1.0000 0.0000 0.8796 0.3867 1.0000\n O O3 1.0000 0.5000 0.6457 0.6138 1.0000\n O O4 1.0000 0.0000 0.1173 0.6099 1.0000\n O O5 1.0000 0.5000 0.2114 0.8762 1.0000\n O O6 1.0000 0.0000 0.7067 0.8709 1.0000\n O O7 1.0000 0.5000 0.7898 0.1196 1.0000\n O O8 1.0000 0.0000 0.2924 0.1311 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a84436c7-10d0-4b8e-9398-d2f20e9ecb53", "mp_id": "mp-1222327", "action_prompt": "Rotate all surrounding atoms within 2.1401 angstrom of the center atom at index 7 by 131.4819 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiNd(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNd(MoO4)2\n_chemical_formula_sum 'Li1 Nd1 Mo2 O8'\n_cell_volume 161.4604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.2500 0.5000 1\n Nd Nd1 1 0.5000 0.5000 0.0000 1\n Mo Mo2 1 0.2500 0.7500 0.5000 1\n Mo Mo3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.4852 0.5944 0.4060 1\n O O5 1 0.1884 0.0792 0.5940 1\n O O6 1 0.3301 0.2351 0.3974 1\n O O7 1 0.8377 0.9327 0.6026 1\n O O8 1 0.7649 0.1623 0.0950 1\n O O9 1 0.0673 0.6699 0.9050 1\n O O10 1 0.9208 0.5148 0.1092 1\n O O11 1 0.4056 0.8116 0.8908 1\n", "output": "data_image0\n_chemical_formula_structural LiNdMo2O8\n_chemical_formula_sum \"Li1 Nd1 Mo2 O8\"\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.2500 0.5000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Mo Mo1 1.0000 0.2500 0.7500 0.5000 1.0000\n Mo Mo2 1.0000 0.5202 0.9617 0.9234 1.0000\n O O1 1.0000 0.4852 0.5944 0.4060 1.0000\n O O2 1.0000 0.1884 0.0792 0.5940 1.0000\n O O3 1.0000 0.3301 0.2351 0.3974 1.0000\n O O4 1.0000 0.8377 0.9327 0.6026 1.0000\n O O5 1.0000 0.7649 0.1623 0.0950 1.0000\n O O6 1.0000 0.0673 0.6699 0.9050 1.0000\n O O7 1.0000 0.9208 0.5148 0.1092 1.0000\n O O8 1.0000 0.4056 0.8116 0.8908 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ff42d236-b4ba-4700-b07e-44c988e9e29a", "mp_id": "mp-1222509", "action_prompt": "Rotate all surrounding atoms within 2.4398 angstrom of the center atom at index 2 by 164.5131 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4WO6\n_chemical_formula_sum 'Li4 W1 O6'\n_cell_volume 114.4408\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8178 0.1822 0.5000 1\n Li Li1 1 0.3449 0.6551 0.0000 1\n Li Li2 1 0.6551 0.3449 0.0000 1\n Li Li3 1 0.1822 0.8178 0.5000 1\n W W4 1 0.0000 0.0000 0.0000 1\n O O5 1 0.3898 0.0659 0.7645 1\n O O6 1 0.9341 0.6102 0.2355 1\n O O7 1 0.0659 0.3898 0.7645 1\n O O8 1 0.6102 0.9341 0.2355 1\n O O9 1 0.7869 0.7869 0.7849 1\n O O10 1 0.2131 0.2131 0.2151 1\n", "output": "data_image0\n_chemical_formula_structural Li4WO6\n_chemical_formula_sum \"Li4 W1 O6\"\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8178 0.1822 0.5000 1.0000\n Li Li2 1.0000 0.3449 0.6551 0.0000 1.0000\n Li Li3 1.0000 0.6551 0.3449 0.0000 1.0000\n Li Li4 1.0000 0.1822 0.8178 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2833 0.9695 0.7645 1.0000\n O O2 1.0000 0.2503 0.8295 0.2355 1.0000\n O O3 1.0000 0.7341 0.7961 0.7645 1.0000\n O O4 1.0000 0.7011 0.6561 0.2355 1.0000\n O O5 1.0000 0.0477 0.2328 0.7849 1.0000\n O O6 1.0000 0.9368 0.3928 0.2151 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f867232a-e88d-4b58-be46-f0f1322ba9b1", "mp_id": "mp-1222563", "action_prompt": "Rotate all surrounding atoms within 2.4574 angstrom of the center atom at index 32 by 289.7317 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Sc3In(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Sc3In(SiO3)8\n_chemical_formula_sum 'Li4 Sc3 In1 Si8 O24'\n_cell_volume 459.6818\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7477 0.2508 0.4990 1\n Li Li1 1 0.7489 0.7509 0.9993 1\n Li Li2 1 0.2521 0.7494 0.5004 1\n Li Li3 1 0.2513 0.2490 0.0013 1\n Sc Sc4 1 0.3914 0.4291 0.3209 1\n Sc Sc5 1 0.6096 0.0721 0.1809 1\n Sc Sc6 1 0.6084 0.5689 0.6781 1\n In In7 1 0.3949 0.9277 0.8222 1\n Si Si8 1 0.8852 0.9962 0.7812 1\n Si Si9 1 0.8858 0.4954 0.2818 1\n Si Si10 1 0.2858 0.1692 0.5533 1\n Si Si11 1 0.2856 0.6680 0.0549 1\n Si Si12 1 0.1140 0.0051 0.2178 1\n Si Si13 1 0.1133 0.5037 0.7181 1\n Si Si14 1 0.7131 0.8312 0.4455 1\n Si Si15 1 0.7141 0.3328 0.9458 1\n O O16 1 0.8430 0.7079 0.3426 1\n O O17 1 0.8407 0.2082 0.8417 1\n O O18 1 0.1335 0.0543 0.3955 1\n O O19 1 0.1347 0.5537 0.8961 1\n O O20 1 0.1563 0.2913 0.6573 1\n O O21 1 0.1564 0.7922 0.1575 1\n O O22 1 0.8655 0.9469 0.6034 1\n O O23 1 0.8659 0.4476 0.1039 1\n O O24 1 0.1155 0.9928 0.8684 1\n O O25 1 0.1198 0.4887 0.3619 1\n O O26 1 0.3757 0.0121 0.6269 1\n O O27 1 0.3730 0.5144 0.1346 1\n O O28 1 0.8796 0.0111 0.1379 1\n O O29 1 0.8798 0.5109 0.6377 1\n O O30 1 0.6269 0.9853 0.3656 1\n O O31 1 0.6269 0.4862 0.8653 1\n O O32 1 0.7070 0.8456 0.8094 1\n O O33 1 0.7051 0.3477 0.3097 1\n O O34 1 0.4615 0.3201 0.5233 1\n O O35 1 0.4642 0.8177 0.0265 1\n O O36 1 0.2957 0.1526 0.1908 1\n O O37 1 0.2944 0.6471 0.6865 1\n O O38 1 0.5383 0.6804 0.4760 1\n O O39 1 0.5393 0.1860 0.9806 1\n", "output": "data_image0\n_chemical_formula_structural Li4Sc3InSi8O24\n_chemical_formula_sum \"Li4 Sc3 In1 Si8 O24\"\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7477 0.2508 0.4990 1.0000\n Li Li2 1.0000 0.9526 0.7114 0.8750 1.0000\n Li Li3 1.0000 0.2521 0.7494 0.5004 1.0000\n Li Li4 1.0000 0.2513 0.2490 0.0013 1.0000\n Sc Sc1 1.0000 0.3914 0.4291 0.3209 1.0000\n Sc Sc2 1.0000 0.6096 0.0721 0.1809 1.0000\n Sc Sc3 1.0000 0.4926 0.6024 0.7835 1.0000\n In In1 1.0000 0.6990 0.9966 0.0390 1.0000\n Si Si1 1.0000 0.7055 0.9652 0.6836 1.0000\n Si Si2 1.0000 0.8858 0.4954 0.2818 1.0000\n Si Si3 1.0000 0.2858 0.1692 0.5533 1.0000\n Si Si4 1.0000 0.2856 0.6680 0.0549 1.0000\n Si Si5 1.0000 0.1140 0.0051 0.2178 1.0000\n Si Si6 1.0000 0.1133 0.5037 0.7181 1.0000\n Si Si7 1.0000 0.7131 0.8312 0.4455 1.0000\n Si Si8 1.0000 0.7141 0.3328 0.9458 1.0000\n O O1 1.0000 0.8430 0.7079 0.3426 1.0000\n O O2 1.0000 0.8407 0.2082 0.8417 1.0000\n O O3 1.0000 0.1335 0.0543 0.3955 1.0000\n O O4 1.0000 0.1347 0.5537 0.8961 1.0000\n O O5 1.0000 0.1563 0.2913 0.6573 1.0000\n O O6 1.0000 0.1564 0.7922 0.1575 1.0000\n O O7 1.0000 0.8655 0.9469 0.6034 1.0000\n O O8 1.0000 0.8659 0.4476 0.1039 1.0000\n O O9 1.0000 0.1155 0.9928 0.8684 1.0000\n O O10 1.0000 0.1198 0.4887 0.3619 1.0000\n O O11 1.0000 0.3757 0.0121 0.6269 1.0000\n O O12 1.0000 0.3730 0.5144 0.1346 1.0000\n O O13 1.0000 0.8796 0.0111 0.1379 1.0000\n O O14 1.0000 0.8798 0.5109 0.6377 1.0000\n O O15 1.0000 0.6269 0.9853 0.3656 1.0000\n O O16 1.0000 0.6269 0.4862 0.8653 1.0000\n O O17 1.0000 0.7070 0.8456 0.8094 1.0000\n O O18 1.0000 0.7051 0.3477 0.3097 1.0000\n O O19 1.0000 0.4615 0.3201 0.5233 1.0000\n O O20 1.0000 0.4642 0.8177 0.0265 1.0000\n O O21 1.0000 0.2957 0.1526 0.1908 1.0000\n O O22 1.0000 0.2944 0.6471 0.6865 1.0000\n O O23 1.0000 0.5383 0.6804 0.4760 1.0000\n O O24 1.0000 0.5393 0.1860 0.9806 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8aaa6e12-fdd4-408a-bff2-8cdce7e9770d", "mp_id": "mp-1222827", "action_prompt": "Rotate all surrounding atoms within 3.0265 angstrom of the center atom at index 2 by 260.4946 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaPr(MnSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPr(MnSi)4\n_chemical_formula_sum 'La1 Pr1 Mn4 Si4'\n_cell_volume 169.1233\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.0000 0.5000 0.2507 1\n Mn Mn3 1 0.5000 0.0000 0.7493 1\n Mn Mn4 1 0.5000 0.0000 0.2507 1\n Mn Mn5 1 0.0000 0.5000 0.7493 1\n Si Si6 1 0.5000 0.5000 0.1286 1\n Si Si7 1 0.0000 0.0000 0.6264 1\n Si Si8 1 0.0000 0.0000 0.3736 1\n Si Si9 1 0.5000 0.5000 0.8714 1\n", "output": "data_image0\n_chemical_formula_structural LaPrMn4Si4\n_chemical_formula_sum \"La1 Pr1 Mn4 Si4\"\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.5000 0.2507 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.7493 1.0000\n Mn Mn3 1.0000 0.9174 1.0000 0.0645 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.7493 1.0000\n Si Si1 1.0000 0.5984 0.5000 0.0847 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.6264 1.0000\n Si Si3 1.0000 0.3213 1.0000 0.2303 1.0000\n Si Si4 1.0000 0.5000 0.5000 0.8714 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ded8d103-f901-44df-a08a-e042eed54cf1", "mp_id": "mp-1223169", "action_prompt": "Rotate all surrounding atoms within 3.1846 angstrom of the center atom at index 0 by 284.5918 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La3YHf4O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3YHf4O14\n_chemical_formula_sum 'La3 Y1 Hf4 O14'\n_cell_volume 295.4301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 0.5000 0.0000 0.5000 1\n Y Y3 1 0.5000 0.5000 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Hf Hf5 1 0.5000 0.0000 0.0000 1\n Hf Hf6 1 0.0000 0.0000 0.5000 1\n Hf Hf7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.1321 0.1321 0.1321 1\n O O9 1 0.8679 0.8679 0.8679 1\n O O10 1 0.8749 0.3731 0.3731 1\n O O11 1 0.3595 0.8915 0.8915 1\n O O12 1 0.3731 0.3731 0.8749 1\n O O13 1 0.8915 0.8915 0.3595 1\n O O14 1 0.8915 0.3595 0.8915 1\n O O15 1 0.3731 0.8749 0.3731 1\n O O16 1 0.1251 0.6269 0.6269 1\n O O17 1 0.6405 0.1085 0.1085 1\n O O18 1 0.6269 0.6269 0.1251 1\n O O19 1 0.1085 0.1085 0.6405 1\n O O20 1 0.1085 0.6405 0.1085 1\n O O21 1 0.6269 0.1251 0.6269 1\n", "output": "data_image0\n_chemical_formula_structural La3YHf4O14\n_chemical_formula_sum \"La3 Y1 Hf4 O14\"\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 0.0000 1.0000\n La La3 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hf Hf2 1.0000 0.5000 0.0000 0.0000 1.0000\n Hf Hf3 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf4 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1321 0.1321 0.1321 1.0000\n O O2 1.0000 0.8679 0.8679 0.8679 1.0000\n O O3 1.0000 0.4951 0.6474 0.5719 1.0000\n O O4 1.0000 0.3595 0.8915 0.8915 1.0000\n O O5 1.0000 0.3731 0.3731 0.8749 1.0000\n O O6 1.0000 0.4041 0.2779 0.2312 1.0000\n O O7 1.0000 0.9534 0.8821 0.3652 1.0000\n O O8 1.0000 0.3731 0.8749 0.3731 1.0000\n O O9 1.0000 0.1700 0.7657 0.2215 1.0000\n O O10 1.0000 0.6405 0.1085 0.1085 1.0000\n O O11 1.0000 0.6269 0.6269 0.1251 1.0000\n O O12 1.0000 0.2610 0.1353 0.5622 1.0000\n O O13 1.0000 0.7117 0.5310 0.4282 1.0000\n O O14 1.0000 0.6269 0.1251 0.6269 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "335a2d9e-da16-4b0c-ab32-1e5222c74630", "mp_id": "mp-1223295", "action_prompt": "Rotate all surrounding atoms within 2.5458 angstrom of the center atom at index 17 by 76.9504 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2MgZr2H4(OF3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgZr2H4(OF3)4\n_chemical_formula_sum 'Li2 Mg1 Zr2 H4 O4 F12'\n_cell_volume 309.7816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0722 0.4733 0.3248 1\n Li Li1 1 0.9278 0.5267 0.6752 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Zr Zr3 1 0.9989 0.9910 0.7504 1\n Zr Zr4 1 0.0011 0.0090 0.2496 1\n H H5 1 0.2482 0.4505 0.8619 1\n H H6 1 0.7518 0.5495 0.1381 1\n H H7 1 0.4642 0.4394 0.7975 1\n H H8 1 0.5358 0.5606 0.2025 1\n O O9 1 0.3818 0.3447 0.8719 1\n O O10 1 0.6182 0.6553 0.1281 1\n O O11 1 0.3979 0.3472 0.3308 1\n O O12 1 0.6021 0.6528 0.6692 1\n F F13 1 0.0351 0.6588 0.8119 1\n F F14 1 0.9649 0.3412 0.1881 1\n F F15 1 0.2917 0.9709 0.8321 1\n F F16 1 0.7083 0.0291 0.1679 1\n F F17 1 0.0428 0.7925 0.0824 1\n F F18 1 0.9572 0.2074 0.9176 1\n F F19 1 0.6991 0.0348 0.8039 1\n F F20 1 0.3009 0.9652 0.1961 1\n F F21 1 0.1777 0.9719 0.5146 1\n F F22 1 0.8223 0.0281 0.4854 1\n F F23 1 0.9376 0.3289 0.5543 1\n F F24 1 0.0624 0.6711 0.4457 1\n", "output": "data_image0\n_chemical_formula_structural Li2MgZr2H4O4F12\n_chemical_formula_sum \"Li2 Mg1 Zr2 H4 O4 F12\"\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0442 0.5776 0.9483 1.0000\n Li Li2 1.0000 0.9278 0.5267 0.6752 1.0000\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.2991 0.9157 0.7513 1.0000\n Zr Zr2 1.0000 0.7846 0.7928 0.4473 1.0000\n H H1 1.0000 0.2482 0.4505 0.8619 1.0000\n H H2 1.0000 0.7518 0.5495 0.1381 1.0000\n H H3 1.0000 0.4642 0.4394 0.7975 1.0000\n H H4 1.0000 0.5358 0.5606 0.2025 1.0000\n O O1 1.0000 0.3818 0.3447 0.8719 1.0000\n O O2 1.0000 0.6182 0.6553 0.1281 1.0000\n O O3 1.0000 0.3979 0.3472 0.3308 1.0000\n O O4 1.0000 0.6021 0.6528 0.6692 1.0000\n F F1 1.0000 0.0351 0.6588 0.8119 1.0000\n F F2 1.0000 0.9649 0.3412 0.1881 1.0000\n F F3 1.0000 0.2917 0.9709 0.8321 1.0000\n F F4 1.0000 0.7083 0.0291 0.1679 1.0000\n F F5 1.0000 0.0428 0.7925 0.0824 1.0000\n F F6 1.0000 0.0408 0.9160 0.1163 1.0000\n F F7 1.0000 0.6991 0.0348 0.8039 1.0000\n F F8 1.0000 0.3009 0.9652 0.1961 1.0000\n F F9 1.0000 0.1777 0.9719 0.5146 1.0000\n F F10 1.0000 0.8223 0.0281 0.4854 1.0000\n F F11 1.0000 0.9376 0.3289 0.5543 1.0000\n F F12 1.0000 0.1453 0.3761 0.2253 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cbd6fdac-5c35-409e-9255-342bf3ba1e62", "mp_id": "mp-1223429", "action_prompt": "Rotate all surrounding atoms within 3.2792 angstrom of the center atom at index 12 by 101.6385 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KNaP6(PbO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNaP6(PbO3)8\n_chemical_formula_sum 'K1 Na1 P6 Pb8 O24'\n_cell_volume 597.8972\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3333 0.5169 1\n Na Na1 1 0.0000 0.0000 0.9983 1\n P P2 1 0.3467 0.2863 0.7548 1\n P P3 1 0.9396 0.6533 0.7548 1\n P P4 1 0.7137 0.0604 0.7548 1\n P P5 1 0.3086 0.0407 0.2411 1\n P P6 1 0.7321 0.6914 0.2411 1\n P P7 1 0.9593 0.2679 0.2411 1\n Pb Pb8 1 0.3345 0.4081 0.2467 1\n Pb Pb9 1 0.0735 0.6655 0.2467 1\n Pb Pb10 1 0.5919 0.9265 0.2467 1\n Pb Pb11 1 0.3274 0.9154 0.7519 1\n Pb Pb12 1 0.5879 0.6726 0.7519 1\n Pb Pb13 1 0.0846 0.4121 0.7519 1\n Pb Pb14 1 0.6667 0.3333 0.0142 1\n Pb Pb15 1 0.0000 0.0000 0.5121 1\n O O16 1 0.1654 0.1899 0.7601 1\n O O17 1 0.0245 0.8346 0.7601 1\n O O18 1 0.8101 0.9755 0.7601 1\n O O19 1 0.4883 0.1462 0.2445 1\n O O20 1 0.6579 0.5117 0.2445 1\n O O21 1 0.8538 0.3421 0.2445 1\n O O22 1 0.4172 0.1753 0.7641 1\n O O23 1 0.7582 0.5828 0.7641 1\n O O24 1 0.8247 0.2418 0.7641 1\n O O25 1 0.2274 0.1414 0.2190 1\n O O26 1 0.9140 0.7726 0.2190 1\n O O27 1 0.8586 0.0860 0.2190 1\n O O28 1 0.4139 0.4009 0.9215 1\n O O29 1 0.9870 0.5861 0.9215 1\n O O30 1 0.5991 0.0130 0.9215 1\n O O31 1 0.2454 0.9428 0.4209 1\n O O32 1 0.6974 0.7546 0.4209 1\n O O33 1 0.0572 0.3026 0.4209 1\n O O34 1 0.2565 0.9200 0.0813 1\n O O35 1 0.6635 0.7435 0.0813 1\n O O36 1 0.0800 0.3365 0.0813 1\n O O37 1 0.4070 0.3892 0.5803 1\n O O38 1 0.9823 0.5930 0.5803 1\n O O39 1 0.6108 0.0177 0.5803 1\n", "output": "data_image0\n_chemical_formula_structural KNaP6Pb8O24\n_chemical_formula_sum \"K1 Na1 P6 Pb8 O24\"\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6667 0.3333 0.5169 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.9983 1.0000\n P P1 1.0000 0.3467 0.2863 0.7548 1.0000\n P P2 1.0000 0.9396 0.6533 0.7548 1.0000\n P P3 1.0000 0.7137 0.0604 0.7548 1.0000\n P P4 1.0000 0.3086 0.0407 0.2411 1.0000\n P P5 1.0000 0.7321 0.6914 0.2411 1.0000\n P P6 1.0000 0.9593 0.2679 0.2411 1.0000\n Pb Pb1 1.0000 0.3345 0.4081 0.2467 1.0000\n Pb Pb2 1.0000 0.0735 0.6655 0.2467 1.0000\n Pb Pb3 1.0000 0.5919 0.9265 0.2467 1.0000\n Pb Pb4 1.0000 0.3274 0.9154 0.7519 1.0000\n Pb Pb5 1.0000 0.5879 0.6726 0.7519 1.0000\n Pb Pb6 1.0000 0.0846 0.4121 0.7519 1.0000\n Pb Pb7 1.0000 0.6667 0.3333 0.0142 1.0000\n Pb Pb8 1.0000 0.0000 0.0000 0.5121 1.0000\n O O1 1.0000 0.1654 0.1899 0.7601 1.0000\n O O2 1.0000 0.0245 0.8346 0.7601 1.0000\n O O3 1.0000 0.7192 0.9755 0.8439 1.0000\n O O4 1.0000 0.4883 0.1462 0.2445 1.0000\n O O5 1.0000 0.6579 0.5117 0.2445 1.0000\n O O6 1.0000 0.8538 0.3421 0.2445 1.0000\n O O7 1.0000 0.4172 0.1753 0.7641 1.0000\n O O8 1.0000 0.4908 0.5828 0.0345 1.0000\n O O9 1.0000 0.8247 0.2418 0.7641 1.0000\n O O10 1.0000 0.2274 0.1414 0.2190 1.0000\n O O11 1.0000 0.9140 0.7726 0.2190 1.0000\n O O12 1.0000 0.8586 0.0860 0.2190 1.0000\n O O13 1.0000 0.3370 0.4009 0.6670 1.0000\n O O14 1.0000 0.9870 0.5861 0.9215 1.0000\n O O15 1.0000 0.5991 0.0130 0.9215 1.0000\n O O16 1.0000 0.2454 0.9428 0.4209 1.0000\n O O17 1.0000 0.8546 0.7546 0.9094 1.0000\n O O18 1.0000 0.0572 0.3026 0.4209 1.0000\n O O19 1.0000 0.2565 0.9200 0.0813 1.0000\n O O20 1.0000 0.1006 0.7435 0.9402 1.0000\n O O21 1.0000 0.0800 0.3365 0.0813 1.0000\n O O22 1.0000 0.5784 0.3892 0.7344 1.0000\n O O23 1.0000 0.9823 0.5930 0.5803 1.0000\n O O24 1.0000 0.6108 0.0177 0.5803 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "15fc9c2d-d601-4d35-a338-81155bbf645a", "mp_id": "mp-1223578", "action_prompt": "Rotate all surrounding atoms within 3.7562 angstrom of the center atom at index 11 by 200.3087 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KMg2AlFe(SiO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMg2AlFe(SiO4)3\n_chemical_formula_sum 'K4 Mg8 Al4 Fe4 Si12 O48'\n_cell_volume 1017.0186\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2477 0.6351 0.0267 1\n K K1 1 0.2477 0.1351 0.0267 1\n K K2 1 0.7477 0.3851 0.0267 1\n K K3 1 0.7477 0.8851 0.0267 1\n Mg Mg4 1 0.1695 0.9943 0.4954 1\n Mg Mg5 1 0.1696 0.4943 0.4953 1\n Mg Mg6 1 0.6696 0.7443 0.4953 1\n Mg Mg7 1 0.6696 0.2443 0.4953 1\n Mg Mg8 1 0.3306 0.7531 0.4961 1\n Mg Mg9 1 0.3306 0.2532 0.4961 1\n Mg Mg10 1 0.8306 0.5032 0.4961 1\n Mg Mg11 1 0.8306 0.0032 0.4961 1\n Al Al12 1 0.0489 0.9735 0.2275 1\n Al Al13 1 0.0489 0.4735 0.2275 1\n Al Al14 1 0.5489 0.7236 0.2275 1\n Al Al15 1 0.5489 0.2236 0.2275 1\n Fe Fe16 1 0.4970 0.9957 0.4957 1\n Fe Fe17 1 0.9970 0.7455 0.4956 1\n Fe Fe18 1 0.4971 0.4957 0.4956 1\n Fe Fe19 1 0.9970 0.2456 0.4956 1\n Si Si20 1 0.3826 0.4692 0.2236 1\n Si Si21 1 0.3826 0.9692 0.2236 1\n Si Si22 1 0.8826 0.2192 0.2236 1\n Si Si23 1 0.8826 0.7192 0.2236 1\n Si Si24 1 0.4531 0.7759 0.7686 1\n Si Si25 1 0.4531 0.2759 0.7686 1\n Si Si26 1 0.9531 0.5259 0.7686 1\n Si Si27 1 0.9531 0.0260 0.7686 1\n Si Si28 1 0.1206 0.2776 0.7686 1\n Si Si29 1 0.1205 0.7776 0.7686 1\n Si Si30 1 0.6206 0.0276 0.7686 1\n Si Si31 1 0.6206 0.5276 0.7686 1\n O O32 1 0.5025 0.3413 0.1669 1\n O O33 1 0.5025 0.8413 0.1669 1\n O O34 1 0.0025 0.0913 0.1668 1\n O O35 1 0.0025 0.5913 0.1668 1\n O O36 1 0.0254 0.9256 0.8265 1\n O O37 1 0.0254 0.4255 0.8264 1\n O O38 1 0.5254 0.6755 0.8265 1\n O O39 1 0.5254 0.1756 0.8265 1\n O O40 1 0.4371 0.5845 0.1710 1\n O O41 1 0.4371 0.0845 0.1710 1\n O O42 1 0.9371 0.3345 0.1709 1\n O O43 1 0.9371 0.8345 0.1710 1\n O O44 1 0.2295 0.9129 0.1693 1\n O O45 1 0.2295 0.4129 0.1693 1\n O O46 1 0.7295 0.6629 0.1693 1\n O O47 1 0.7295 0.1629 0.1693 1\n O O48 1 0.0312 0.1754 0.8263 1\n O O49 1 0.0312 0.6753 0.8263 1\n O O50 1 0.5312 0.9253 0.8263 1\n O O51 1 0.5312 0.4253 0.8263 1\n O O52 1 0.2780 0.8060 0.8280 1\n O O53 1 0.2780 0.3060 0.8280 1\n O O54 1 0.7780 0.5560 0.8280 1\n O O55 1 0.7780 0.0560 0.8280 1\n O O56 1 0.0187 0.0448 0.4001 1\n O O57 1 0.0187 0.5448 0.4001 1\n O O58 1 0.5187 0.7948 0.4001 1\n O O59 1 0.5187 0.2948 0.4001 1\n O O60 1 0.3543 0.5367 0.3869 1\n O O61 1 0.3543 0.0367 0.3870 1\n O O62 1 0.8543 0.2867 0.3869 1\n O O63 1 0.8542 0.7867 0.3869 1\n O O64 1 0.4793 0.7104 0.6106 1\n O O65 1 0.4793 0.2104 0.6106 1\n O O66 1 0.9792 0.4605 0.6106 1\n O O67 1 0.9792 0.9605 0.6106 1\n O O68 1 0.1495 0.2122 0.6113 1\n O O69 1 0.1495 0.7123 0.6114 1\n O O70 1 0.6495 0.9623 0.6114 1\n O O71 1 0.6495 0.4623 0.6114 1\n O O72 1 0.1588 0.7847 0.4115 1\n O O73 1 0.1589 0.2847 0.4115 1\n O O74 1 0.6589 0.5346 0.4113 1\n O O75 1 0.6588 0.0346 0.4114 1\n O O76 1 0.3356 0.9660 0.5897 1\n O O77 1 0.3357 0.4660 0.5896 1\n O O78 1 0.8356 0.7160 0.5898 1\n O O79 1 0.8357 0.2161 0.5897 1\n", "output": "data_image0\n_chemical_formula_structural K4Mg8Al4Fe4Si12O48\n_chemical_formula_sum \"K4 Mg8 Al4 Fe4 Si12 O48\"\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2477 0.6351 0.0267 1.0000\n K K2 1.0000 0.2477 0.1351 0.0267 1.0000\n K K3 1.0000 0.7477 0.3851 0.0267 1.0000\n K K4 1.0000 0.7477 0.8851 0.0267 1.0000\n Mg Mg1 1.0000 0.8514 0.2759 0.4954 1.0000\n Mg Mg2 1.0000 0.1696 0.4943 0.4953 1.0000\n Mg Mg3 1.0000 0.2800 0.3591 0.4953 1.0000\n Mg Mg4 1.0000 0.0794 0.8258 0.4953 1.0000\n Mg Mg5 1.0000 0.3306 0.7531 0.4961 1.0000\n Mg Mg6 1.0000 0.3306 0.2532 0.4961 1.0000\n Mg Mg7 1.0000 0.8306 0.5032 0.4961 1.0000\n Mg Mg8 1.0000 0.8306 0.0032 0.4961 1.0000\n Al Al1 1.0000 0.0826 0.1198 0.2275 1.0000\n Al Al2 1.0000 0.0489 0.4735 0.2275 1.0000\n Al Al3 1.0000 0.5489 0.7236 0.2275 1.0000\n Al Al4 1.0000 0.5489 0.2236 0.2275 1.0000\n Fe Fe1 1.0000 0.5432 0.1766 0.4957 1.0000\n Fe Fe2 1.0000 0.9718 0.2598 0.4956 1.0000\n Fe Fe3 1.0000 0.4971 0.4957 0.4956 1.0000\n Fe Fe4 1.0000 0.7713 0.7265 0.4956 1.0000\n Si Si1 1.0000 0.3826 0.4692 0.2236 1.0000\n Si Si2 1.0000 0.3826 0.9692 0.2236 1.0000\n Si Si3 1.0000 0.8826 0.2192 0.2236 1.0000\n Si Si4 1.0000 0.1968 0.1037 0.2236 1.0000\n Si Si5 1.0000 0.4531 0.7759 0.7686 1.0000\n Si Si6 1.0000 0.4531 0.2759 0.7686 1.0000\n Si Si7 1.0000 0.9531 0.5259 0.7686 1.0000\n Si Si8 1.0000 0.5963 0.1606 0.7686 1.0000\n Si Si9 1.0000 0.1206 0.2776 0.7686 1.0000\n Si Si10 1.0000 0.1205 0.7776 0.7686 1.0000\n Si Si11 1.0000 0.9103 0.2590 0.7686 1.0000\n Si Si12 1.0000 0.6206 0.5276 0.7686 1.0000\n O O1 1.0000 0.5025 0.3413 0.1669 1.0000\n O O2 1.0000 0.5025 0.8413 0.1669 1.0000\n O O3 1.0000 0.0025 0.0913 0.1668 1.0000\n O O4 1.0000 0.0025 0.5913 0.1668 1.0000\n O O5 1.0000 0.0254 0.9256 0.8265 1.0000\n O O6 1.0000 0.0254 0.4255 0.8264 1.0000\n O O7 1.0000 0.5254 0.6755 0.8265 1.0000\n O O8 1.0000 0.5254 0.1756 0.8265 1.0000\n O O9 1.0000 0.4371 0.5845 0.1710 1.0000\n O O10 1.0000 0.4371 0.0845 0.1710 1.0000\n O O11 1.0000 0.9371 0.3345 0.1709 1.0000\n O O12 1.0000 0.2164 0.9381 0.1710 1.0000\n O O13 1.0000 0.2295 0.9129 0.1693 1.0000\n O O14 1.0000 0.2295 0.4129 0.1693 1.0000\n O O15 1.0000 0.7295 0.6629 0.1693 1.0000\n O O16 1.0000 0.7295 0.1629 0.1693 1.0000\n O O17 1.0000 0.0312 0.1754 0.8263 1.0000\n O O18 1.0000 0.0312 0.6753 0.8263 1.0000\n O O19 1.0000 0.5312 0.9253 0.8263 1.0000\n O O20 1.0000 0.5312 0.4253 0.8263 1.0000\n O O21 1.0000 0.2780 0.8060 0.8280 1.0000\n O O22 1.0000 0.2780 0.3060 0.8280 1.0000\n O O23 1.0000 0.7780 0.5560 0.8280 1.0000\n O O24 1.0000 0.7455 0.2320 0.8280 1.0000\n O O25 1.0000 0.6574 0.1322 0.4001 1.0000\n O O26 1.0000 0.0187 0.5448 0.4001 1.0000\n O O27 1.0000 0.4871 0.2820 0.4001 1.0000\n O O28 1.0000 0.5187 0.2948 0.4001 1.0000\n O O29 1.0000 0.3543 0.5367 0.3869 1.0000\n O O30 1.0000 0.3543 0.0367 0.3870 1.0000\n O O31 1.0000 0.9733 0.6451 0.3869 1.0000\n O O32 1.0000 0.1739 0.1784 0.3869 1.0000\n O O33 1.0000 0.4793 0.7104 0.6106 1.0000\n O O34 1.0000 0.1910 0.0058 0.6106 1.0000\n O O35 1.0000 0.9792 0.4605 0.6106 1.0000\n O O36 1.0000 0.0208 0.1555 0.6106 1.0000\n O O37 1.0000 0.5021 0.1037 0.6113 1.0000\n O O38 1.0000 0.1495 0.7123 0.6114 1.0000\n O O39 1.0000 0.3318 0.2535 0.6114 1.0000\n O O40 1.0000 0.6495 0.4623 0.6114 1.0000\n O O41 1.0000 0.8168 0.4086 0.4115 1.0000\n O O42 1.0000 0.1589 0.2847 0.4115 1.0000\n O O43 1.0000 0.6589 0.5346 0.4113 1.0000\n O O44 1.0000 0.0449 0.9585 0.4114 1.0000\n O O45 1.0000 0.3356 0.9660 0.5897 1.0000\n O O46 1.0000 0.3357 0.4660 0.5896 1.0000\n O O47 1.0000 0.0678 0.4104 0.5898 1.0000\n O O48 1.0000 0.8672 0.8769 0.5897 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "18c8d5cb-4025-442a-90fa-a4e324cb989f", "mp_id": "mp-1223597", "action_prompt": "Rotate all surrounding atoms within 3.7356 angstrom of the center atom at index 26 by 114.9906 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KCa3Mg3Al(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCa3Mg3Al(SiO3)8\n_chemical_formula_sum 'K1 Ca3 Mg3 Al1 Si8 O24'\n_cell_volume 452.2514\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8111 0.5000 0.5000 1\n Ca Ca1 1 0.3017 0.0000 0.0000 1\n Ca Ca2 1 0.1941 0.0000 0.5000 1\n Ca Ca3 1 0.6957 0.5000 0.0000 1\n Mg Mg4 1 0.4065 0.5000 0.5000 1\n Mg Mg5 1 0.9053 0.0000 0.0000 1\n Mg Mg6 1 0.0915 0.5000 0.0000 1\n Al Al7 1 0.5983 0.0000 0.5000 1\n Si Si8 1 0.0927 0.6866 0.2850 1\n Si Si9 1 0.5933 0.1844 0.7819 1\n Si Si10 1 0.0927 0.3134 0.7150 1\n Si Si11 1 0.5933 0.8156 0.2181 1\n Si Si12 1 0.9034 0.8158 0.7142 1\n Si Si13 1 0.4102 0.3072 0.2158 1\n Si Si14 1 0.9034 0.1842 0.2858 1\n Si Si15 1 0.4102 0.6928 0.7842 1\n O O16 1 0.0192 0.3867 0.3426 1\n O O17 1 0.5205 0.8866 0.8551 1\n O O18 1 0.0192 0.6133 0.6574 1\n O O19 1 0.5205 0.1134 0.1449 1\n O O20 1 0.9887 0.1025 0.6533 1\n O O21 1 0.4814 0.6083 0.1584 1\n O O22 1 0.9887 0.8975 0.3467 1\n O O23 1 0.4814 0.3917 0.8416 1\n O O24 1 0.0896 0.7752 0.1131 1\n O O25 1 0.5754 0.2475 0.6106 1\n O O26 1 0.0896 0.2248 0.8869 1\n O O27 1 0.5754 0.7525 0.3894 1\n O O28 1 0.9045 0.7255 0.8861 1\n O O29 1 0.4252 0.2127 0.3882 1\n O O30 1 0.9045 0.2745 0.1139 1\n O O31 1 0.4252 0.7873 0.6118 1\n O O32 1 0.2483 0.6983 0.3641 1\n O O33 1 0.7490 0.2128 0.8562 1\n O O34 1 0.2483 0.3017 0.6359 1\n O O35 1 0.7490 0.7872 0.1438 1\n O O36 1 0.7433 0.8266 0.6373 1\n O O37 1 0.2532 0.2909 0.1414 1\n O O38 1 0.7433 0.1734 0.3627 1\n O O39 1 0.2532 0.7091 0.8586 1\n", "output": "data_image0\n_chemical_formula_structural KCa3Mg3AlSi8O24\n_chemical_formula_sum \"K1 Ca3 Mg3 Al1 Si8 O24\"\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8111 0.5000 0.5000 1.0000\n Ca Ca1 1.0000 0.3017 0.7325 0.5961 1.0000\n Ca Ca2 1.0000 0.1941 0.0000 0.5000 1.0000\n Ca Ca3 1.0000 0.6957 0.5000 0.0000 1.0000\n Mg Mg1 1.0000 0.4065 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.9053 0.7325 0.5961 1.0000\n Mg Mg3 1.0000 0.0915 0.6451 0.3405 1.0000\n Al Al1 1.0000 0.5983 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.0927 0.6866 0.2850 1.0000\n Si Si2 1.0000 0.5933 0.1844 0.7819 1.0000\n Si Si3 1.0000 0.0927 0.9125 0.9568 1.0000\n Si Si4 1.0000 0.5933 0.8156 0.2181 1.0000\n Si Si5 1.0000 0.9034 0.8232 0.7005 1.0000\n Si Si6 1.0000 0.4102 0.3072 0.2158 1.0000\n Si Si7 1.0000 0.9034 0.1842 0.2858 1.0000\n Si Si8 1.0000 0.4102 0.6928 0.7842 1.0000\n O O1 1.0000 0.0192 0.3867 0.3426 1.0000\n O O2 1.0000 0.5205 0.8866 0.8551 1.0000\n O O3 1.0000 0.0192 0.7605 0.8421 1.0000\n O O4 1.0000 0.5205 0.1134 0.1449 1.0000\n O O5 1.0000 0.9887 0.8428 0.1059 1.0000\n O O6 1.0000 0.4814 0.6083 0.1584 1.0000\n O O7 1.0000 0.9887 0.8975 0.3467 1.0000\n O O8 1.0000 0.4814 0.1174 0.8319 1.0000\n O O9 1.0000 0.0896 0.7923 0.1240 1.0000\n O O10 1.0000 0.5754 0.2475 0.6106 1.0000\n O O11 1.0000 0.0896 0.2248 0.8869 1.0000\n O O12 1.0000 0.5754 0.7525 0.3894 1.0000\n O O13 1.0000 0.9045 0.1358 0.6314 1.0000\n O O14 1.0000 0.4252 0.2127 0.3882 1.0000\n O O15 1.0000 0.9045 0.8812 0.3795 1.0000\n O O16 1.0000 0.4252 0.7873 0.6118 1.0000\n O O17 1.0000 0.2483 0.6983 0.3641 1.0000\n O O18 1.0000 0.7490 0.1738 0.9136 1.0000\n O O19 1.0000 0.2483 0.7779 0.0158 1.0000\n O O20 1.0000 0.7490 0.7872 0.1438 1.0000\n O O21 1.0000 0.7433 0.8266 0.6373 1.0000\n O O22 1.0000 0.2532 0.9258 0.3527 1.0000\n O O23 1.0000 0.7433 0.1734 0.3627 1.0000\n O O24 1.0000 0.2532 0.0913 0.6582 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9dc8b3b7-3951-44cf-8868-4ab9ec056102", "mp_id": "mp-1223626", "action_prompt": "Rotate all surrounding atoms within 3.7180 angstrom of the center atom at index 18 by 46.0866 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KBa4(FeAs)10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBa4(FeAs)10\n_chemical_formula_sum 'K1 Ba4 Fe10 As10'\n_cell_volume 500.4165\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Ba Ba1 1 0.3936 0.8023 0.1959 1\n Ba Ba2 1 0.8023 0.6064 0.4087 1\n Ba Ba3 1 0.1977 0.3936 0.5913 1\n Ba Ba4 1 0.6064 0.1977 0.8041 1\n Fe Fe5 1 0.9499 0.6497 0.1005 1\n Fe Fe6 1 0.3503 0.4508 0.3002 1\n Fe Fe7 1 0.7500 0.2500 0.5000 1\n Fe Fe8 1 0.1506 0.0501 0.6998 1\n Fe Fe9 1 0.5492 0.8494 0.8995 1\n Fe Fe10 1 0.6497 0.5492 0.6998 1\n Fe Fe11 1 0.0501 0.3503 0.8995 1\n Fe Fe12 1 0.4508 0.1506 0.1005 1\n Fe Fe13 1 0.8494 0.9499 0.3002 1\n Fe Fe14 1 0.2500 0.7500 0.5000 1\n As As15 1 0.9448 0.5449 0.8008 1\n As As16 1 0.3442 0.3442 0.0000 1\n As As17 1 0.7441 0.1440 0.1992 1\n As As18 1 0.1440 0.9448 0.3999 1\n As As19 1 0.5449 0.7441 0.6001 1\n As As20 1 0.6558 0.6558 0.0000 1\n As As21 1 0.0552 0.4551 0.1992 1\n As As22 1 0.4551 0.2559 0.3999 1\n As As23 1 0.8560 0.0552 0.6001 1\n As As24 1 0.2559 0.8560 0.8008 1\n", "output": "data_image0\n_chemical_formula_structural KBa4Fe10As10\n_chemical_formula_sum \"K1 Ba4 Fe10 As10\"\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2686 0.0781 0.1562 1.0000\n Ba Ba1 1.0000 0.6011 0.0149 0.6210 1.0000\n Ba Ba2 1.0000 0.8023 0.6064 0.4087 1.0000\n Ba Ba3 1.0000 0.0593 0.3320 0.4681 1.0000\n Ba Ba4 1.0000 0.3905 0.2550 0.9188 1.0000\n Fe Fe1 1.0000 0.3467 0.1878 0.1767 1.0000\n Fe Fe2 1.0000 0.3503 0.4508 0.3002 1.0000\n Fe Fe3 1.0000 0.7500 0.2500 0.5000 1.0000\n Fe Fe4 1.0000 0.9171 0.9130 0.4255 1.0000\n Fe Fe5 1.0000 0.5492 0.8494 0.8995 1.0000\n Fe Fe6 1.0000 0.6497 0.5492 0.6998 1.0000\n Fe Fe7 1.0000 0.0501 0.3503 0.8995 1.0000\n Fe Fe8 1.0000 0.4508 0.1506 0.1005 1.0000\n Fe Fe9 1.0000 0.0745 0.3570 0.1143 1.0000\n Fe Fe10 1.0000 0.1947 0.7596 0.5193 1.0000\n As As1 1.0000 0.9448 0.5449 0.8008 1.0000\n As As2 1.0000 0.3442 0.3442 0.0000 1.0000\n As As3 1.0000 0.7441 0.1440 0.1992 1.0000\n As As4 1.0000 0.1440 0.9448 0.3999 1.0000\n As As5 1.0000 0.5449 0.7441 0.6001 1.0000\n As As6 1.0000 0.0672 0.0839 0.8564 1.0000\n As As7 1.0000 0.1864 0.4854 0.2599 1.0000\n As As8 1.0000 0.4551 0.2559 0.3999 1.0000\n As As9 1.0000 0.8476 0.3251 0.1399 1.0000\n As As10 1.0000 0.9728 0.7440 0.5768 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "221dd726-db7a-4b4a-9825-0f5b3187b780", "mp_id": "mp-1223895", "action_prompt": "Rotate all surrounding atoms within 2.2504 angstrom of the center atom at index 6 by 88.1408 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HoSc(BRh)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSc(BRh)8\n_chemical_formula_sum 'Ho1 Sc1 B8 Rh8'\n_cell_volume 210.6025\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.5000 0.5000 0.0000 1\n Sc Sc1 1 0.0000 0.0000 0.5000 1\n B B2 1 0.3314 0.0000 0.1500 1\n B B3 1 0.6686 0.0000 0.1500 1\n B B4 1 0.5000 0.8298 0.6494 1\n B B5 1 0.5000 0.1702 0.6494 1\n B B6 1 0.1702 0.5000 0.3506 1\n B B7 1 0.8298 0.5000 0.3506 1\n B B8 1 0.0000 0.6686 0.8500 1\n B B9 1 0.0000 0.3314 0.8500 1\n Rh Rh10 1 0.7524 0.0000 0.8510 1\n Rh Rh11 1 0.2476 0.0000 0.8510 1\n Rh Rh12 1 0.5000 0.2501 0.3565 1\n Rh Rh13 1 0.5000 0.7499 0.3565 1\n Rh Rh14 1 0.7499 0.5000 0.6435 1\n Rh Rh15 1 0.2501 0.5000 0.6435 1\n Rh Rh16 1 0.0000 0.2476 0.1490 1\n Rh Rh17 1 0.0000 0.7524 0.1490 1\n", "output": "data_image0\n_chemical_formula_structural HoScB8Rh8\n_chemical_formula_sum \"Ho1 Sc1 B8 Rh8\"\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sc Sc1 1.0000 0.0000 0.0000 0.5000 1.0000\n B B1 1.0000 0.3314 0.0000 0.1500 1.0000\n B B2 1.0000 0.6686 0.0000 0.1500 1.0000\n B B3 1.0000 0.5000 0.8298 0.6494 1.0000\n B B4 1.0000 0.5000 0.1702 0.6494 1.0000\n B B5 1.0000 0.1702 0.5000 0.3506 1.0000\n B B6 1.0000 0.8298 0.5000 0.3506 1.0000\n B B7 1.0000 0.0000 0.6686 0.8500 1.0000\n B B8 1.0000 0.0000 0.3314 0.8500 1.0000\n Rh Rh1 1.0000 0.7524 0.0000 0.8510 1.0000\n Rh Rh2 1.0000 0.2476 0.0000 0.8510 1.0000\n Rh Rh3 1.0000 0.5000 0.4837 0.1712 1.0000\n Rh Rh4 1.0000 0.5000 0.4999 0.5304 1.0000\n Rh Rh5 1.0000 0.7499 0.5000 0.6435 1.0000\n Rh Rh6 1.0000 0.2501 0.0930 0.3601 1.0000\n Rh Rh7 1.0000 0.0000 0.7720 0.1626 1.0000\n Rh Rh8 1.0000 0.0000 0.7884 0.5255 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6c3e5ef7-f447-4068-85e5-ca155a493470", "mp_id": "mp-1224478", "action_prompt": "Rotate all surrounding atoms within 1.8524 angstrom of the center atom at index 11 by 135.8822 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2GaP2H3(O4F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaP2H3(O4F)2\n_chemical_formula_sum 'K4 Ga2 P4 H6 O16 F4'\n_cell_volume 442.3019\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5986 0.4909 0.5794 1\n K K1 1 0.0986 0.5091 0.4206 1\n K K2 1 0.3984 0.5014 0.9157 1\n K K3 1 0.8984 0.4986 0.0843 1\n Ga Ga4 1 0.0037 0.4993 0.7498 1\n Ga Ga5 1 0.5037 0.5007 0.2502 1\n P P6 1 0.7675 0.9847 0.8359 1\n P P7 1 0.2675 0.0153 0.1641 1\n P P8 1 0.2424 0.0143 0.6671 1\n P P9 1 0.7424 0.9857 0.3329 1\n H H10 1 0.6603 0.9524 0.0229 1\n H H11 1 0.1603 0.0476 0.9771 1\n H H12 1 0.3406 0.0436 0.4783 1\n H H13 1 0.8406 0.9564 0.5217 1\n H H14 1 0.5162 0.9786 0.7532 1\n H H15 1 0.0162 0.0214 0.2468 1\n O O16 1 0.8134 0.2465 0.7584 1\n O O17 1 0.3134 0.7535 0.2416 1\n O O18 1 0.1912 0.7511 0.7438 1\n O O19 1 0.6912 0.2489 0.2562 1\n O O20 1 0.7121 0.0945 0.9642 1\n O O21 1 0.2121 0.9055 0.0358 1\n O O22 1 0.2873 0.9028 0.5361 1\n O O23 1 0.7873 0.0972 0.4639 1\n O O24 1 0.8959 0.7626 0.8591 1\n O O25 1 0.3959 0.2374 0.1409 1\n O O26 1 0.1122 0.2363 0.6449 1\n O O27 1 0.6122 0.7637 0.3551 1\n O O28 1 0.6187 0.8417 0.7793 1\n O O29 1 0.1187 0.1583 0.2207 1\n O O30 1 0.3939 0.1405 0.7209 1\n O O31 1 0.8939 0.8595 0.2791 1\n F F32 1 0.9079 0.6794 0.6043 1\n F F33 1 0.4079 0.3206 0.3957 1\n F F34 1 0.0908 0.3156 0.8985 1\n F F35 1 0.5908 0.6844 0.1015 1\n", "output": "data_image0\n_chemical_formula_structural K4Ga2P4H6O16F4\n_chemical_formula_sum \"K4 Ga2 P4 H6 O16 F4\"\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5986 0.4909 0.5794 1.0000\n K K2 1.0000 0.0986 0.5091 0.4206 1.0000\n K K3 1.0000 0.3984 0.5014 0.9157 1.0000\n K K4 1.0000 0.8984 0.4986 0.0843 1.0000\n Ga Ga1 1.0000 0.0037 0.4993 0.7498 1.0000\n Ga Ga2 1.0000 0.5037 0.5007 0.2502 1.0000\n P P1 1.0000 0.7675 0.9847 0.8359 1.0000\n P P2 1.0000 0.2675 0.0153 0.1641 1.0000\n P P3 1.0000 0.2424 0.0143 0.6671 1.0000\n P P4 1.0000 0.7424 0.9857 0.3329 1.0000\n H H1 1.0000 0.6603 0.9524 0.0229 1.0000\n H H2 1.0000 0.1603 0.0476 0.9771 1.0000\n H H3 1.0000 0.3406 0.0436 0.4783 1.0000\n H H4 1.0000 0.8406 0.9564 0.5217 1.0000\n H H5 1.0000 0.5162 0.9786 0.7532 1.0000\n H H6 1.0000 0.0162 0.0214 0.2468 1.0000\n O O1 1.0000 0.8134 0.2465 0.7584 1.0000\n O O2 1.0000 0.3134 0.7535 0.2416 1.0000\n O O3 1.0000 0.1912 0.7511 0.7438 1.0000\n O O4 1.0000 0.6912 0.2489 0.2562 1.0000\n O O5 1.0000 0.7121 0.0945 0.9642 1.0000\n O O6 1.0000 0.2121 0.9620 0.4328 1.0000\n O O7 1.0000 0.2873 0.9028 0.5361 1.0000\n O O8 1.0000 0.7873 0.0972 0.4639 1.0000\n O O9 1.0000 0.8959 0.7626 0.8591 1.0000\n O O10 1.0000 0.3959 0.2374 0.1409 1.0000\n O O11 1.0000 0.1122 0.2363 0.6449 1.0000\n O O12 1.0000 0.6122 0.7637 0.3551 1.0000\n O O13 1.0000 0.6187 0.8417 0.7793 1.0000\n O O14 1.0000 0.1187 0.1583 0.2207 1.0000\n O O15 1.0000 0.3939 0.1405 0.7209 1.0000\n O O16 1.0000 0.8939 0.8595 0.2791 1.0000\n F F1 1.0000 0.9079 0.6794 0.6043 1.0000\n F F2 1.0000 0.4079 0.3206 0.3957 1.0000\n F F3 1.0000 0.0908 0.7411 0.9554 1.0000\n F F4 1.0000 0.5908 0.6844 0.1015 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2c48a083-bbf2-40f9-a819-4fb1ba7bd4d4", "mp_id": "mp-1224502", "action_prompt": "Rotate all surrounding atoms within 2.5048 angstrom of the center atom at index 10 by 260.2546 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HfAlCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAlCo\n_chemical_formula_sum 'Hf4 Al4 Co4'\n_cell_volume 183.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.3340 0.6660 0.2065 1\n Hf Hf1 1 0.6701 0.3299 0.3256 1\n Hf Hf2 1 0.6701 0.3299 0.6744 1\n Hf Hf3 1 0.3340 0.6660 0.7935 1\n Al Al4 1 0.9941 0.0059 0.2653 1\n Al Al5 1 0.9941 0.0059 0.7347 1\n Al Al6 1 0.8317 0.6564 0.0000 1\n Al Al7 1 0.3436 0.1683 0.0000 1\n Co Co8 1 0.8316 0.1684 0.0000 1\n Co Co9 1 0.1734 0.3472 0.5000 1\n Co Co10 1 0.6528 0.8266 0.5000 1\n Co Co11 1 0.1705 0.8295 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Hf4Al4Co4\n_chemical_formula_sum \"Hf4 Al4 Co4\"\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.3340 0.6660 0.2065 1.0000\n Hf Hf2 1.0000 0.6701 0.3299 0.3256 1.0000\n Hf Hf3 1.0000 0.6701 0.3299 0.6744 1.0000\n Hf Hf4 1.0000 0.3340 0.6660 0.7935 1.0000\n Al Al1 1.0000 0.2566 0.5445 0.9841 1.0000\n Al Al2 1.0000 0.6668 0.3866 0.9046 1.0000\n Al Al3 1.0000 0.8317 0.6564 0.0000 1.0000\n Al Al4 1.0000 0.3436 0.1683 0.0000 1.0000\n Co Co1 1.0000 0.8316 0.1684 0.0000 1.0000\n Co Co2 1.0000 0.4464 0.9078 0.7595 1.0000\n Co Co3 1.0000 0.6528 0.8266 0.5000 1.0000\n Co Co4 1.0000 0.1689 0.8262 0.4985 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c0a44655-2c70-44c8-810c-f18c6362f4c4", "mp_id": "mp-1225147", "action_prompt": "Rotate all surrounding atoms within 3.0908 angstrom of the center atom at index 1 by 262.7741 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe4Ni4PdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4Ni4PdS8\n_chemical_formula_sum 'Fe4 Ni4 Pd1 S8'\n_cell_volume 255.3860\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.8744 0.8744 0.3768 1\n Fe Fe1 1 0.8744 0.3768 0.8744 1\n Fe Fe2 1 0.3768 0.8744 0.8744 1\n Fe Fe3 1 0.8744 0.8744 0.8744 1\n Ni Ni4 1 0.1274 0.1274 0.6179 1\n Ni Ni5 1 0.1274 0.6179 0.1274 1\n Ni Ni6 1 0.6179 0.1274 0.1274 1\n Ni Ni7 1 0.1274 0.1274 0.1274 1\n Pd Pd8 1 0.5000 0.5000 0.5000 1\n S S9 1 0.7486 0.7486 0.2514 1\n S S10 1 0.2514 0.7486 0.2514 1\n S S11 1 0.7486 0.2514 0.2514 1\n S S12 1 0.2514 0.2514 0.7486 1\n S S13 1 0.7486 0.2514 0.7486 1\n S S14 1 0.2514 0.7486 0.7486 1\n S S15 1 0.7500 0.7500 0.7500 1\n S S16 1 0.2500 0.2500 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Fe4Ni4PdS8\n_chemical_formula_sum \"Fe4 Ni4 Pd1 S8\"\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.8744 0.8744 0.3768 1.0000\n Fe Fe2 1.0000 0.8744 0.3768 0.8744 1.0000\n Fe Fe3 1.0000 0.3768 0.8744 0.8744 1.0000\n Fe Fe4 1.0000 0.8744 0.8744 0.8744 1.0000\n Ni Ni1 1.0000 0.5441 0.6261 0.1217 1.0000\n Ni Ni2 1.0000 0.1274 0.6179 0.1274 1.0000\n Ni Ni3 1.0000 0.2765 0.5414 0.8854 1.0000\n Ni Ni4 1.0000 0.1395 0.3427 0.4814 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.7486 0.7486 0.2514 1.0000\n S S2 1.0000 0.2514 0.7486 0.2514 1.0000\n S S3 1.0000 0.3706 0.8151 0.5603 1.0000\n S S4 1.0000 0.6419 0.9010 0.7998 1.0000\n S S5 1.0000 0.7807 0.1024 0.1956 1.0000\n S S6 1.0000 0.2514 0.7486 0.7486 1.0000\n S S7 1.0000 0.6026 0.7033 0.8900 1.0000\n S S8 1.0000 0.2500 0.2500 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0d8852ca-4eb0-4dc9-b9a3-3d37ae016f70", "mp_id": "mp-1225213", "action_prompt": "Rotate all surrounding atoms within 3.5592 angstrom of the center atom at index 23 by 240.8390 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Gd8MgAlNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd8MgAlNi2\n_chemical_formula_sum 'Gd16 Mg2 Al2 Ni4'\n_cell_volume 633.3158\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6930 0.3480 0.9574 1\n Gd Gd1 1 0.3058 0.3481 0.3457 1\n Gd Gd2 1 0.3018 0.9547 0.3473 1\n Gd Gd3 1 0.6981 0.3512 0.3484 1\n Gd Gd4 1 0.3795 0.1904 0.8108 1\n Gd Gd5 1 0.9989 0.8100 0.8100 1\n Gd Gd6 1 0.0019 0.1870 0.8135 1\n Gd Gd7 1 0.6202 0.8092 0.1879 1\n Gd Gd8 1 0.0008 0.1898 0.1899 1\n Gd Gd9 1 0.0012 0.8070 0.1933 1\n Gd Gd10 1 0.1288 0.5638 0.9397 1\n Gd Gd11 1 0.4959 0.9314 0.9405 1\n Gd Gd12 1 0.4995 0.5646 0.9373 1\n Gd Gd13 1 0.8693 0.9307 0.5656 1\n Gd Gd14 1 0.5032 0.5637 0.5657 1\n Gd Gd15 1 0.4990 0.9343 0.5655 1\n Mg Mg16 1 0.8456 0.2719 0.5745 1\n Mg Mg17 1 0.1544 0.5808 0.5734 1\n Al Al18 1 0.1552 0.5810 0.2631 1\n Al Al19 1 0.8462 0.5824 0.5720 1\n Ni Ni20 1 0.2844 0.1412 0.5733 1\n Ni Ni21 1 0.7159 0.1425 0.1421 1\n Ni Ni22 1 0.7182 0.5746 0.1414 1\n Ni Ni23 1 0.2832 0.1417 0.1419 1\n", "output": "data_image0\n_chemical_formula_structural Gd16Mg2Al2Ni4\n_chemical_formula_sum \"Gd16 Mg2 Al2 Ni4\"\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.7823 0.8537 0.2994 1.0000\n Gd Gd2 1.0000 0.5611 0.2920 0.7866 1.0000\n Gd Gd3 1.0000 0.4932 0.1856 0.2182 1.0000\n Gd Gd4 1.0000 0.6981 0.3512 0.3484 1.0000\n Gd Gd5 1.0000 0.2862 0.7471 0.5635 1.0000\n Gd Gd6 1.0000 0.9989 0.8100 0.8100 1.0000\n Gd Gd7 1.0000 0.0019 0.1870 0.8135 1.0000\n Gd Gd8 1.0000 0.6202 0.8092 0.1879 1.0000\n Gd Gd9 1.0000 0.0610 0.1772 0.0587 1.0000\n Gd Gd10 1.0000 0.9988 0.0705 0.4789 1.0000\n Gd Gd11 1.0000 0.1288 0.5638 0.9397 1.0000\n Gd Gd12 1.0000 0.4986 0.7343 0.7674 1.0000\n Gd Gd13 1.0000 0.5378 0.7966 0.1129 1.0000\n Gd Gd14 1.0000 0.3610 0.3903 0.0667 1.0000\n Gd Gd15 1.0000 0.5032 0.5637 0.5657 1.0000\n Gd Gd16 1.0000 0.4990 0.9343 0.5655 1.0000\n Mg Mg1 1.0000 0.8456 0.2719 0.5745 1.0000\n Mg Mg2 1.0000 0.1544 0.5808 0.5734 1.0000\n Al Al1 1.0000 0.1552 0.5810 0.2631 1.0000\n Al Al2 1.0000 0.8462 0.5824 0.5720 1.0000\n Ni Ni1 1.0000 0.2844 0.1412 0.5733 1.0000\n Ni Ni2 1.0000 0.7159 0.1425 0.1421 1.0000\n Ni Ni3 1.0000 0.7182 0.5746 0.1414 1.0000\n Ni Ni4 1.0000 0.2832 0.1417 0.1419 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "38222a23-1728-42dd-8096-6f122732be5c", "mp_id": "mp-1225229", "action_prompt": "Rotate all surrounding atoms within 3.9528 angstrom of the center atom at index 7 by 181.7324 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Gd(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd(Fe5Si)2\n_chemical_formula_sum 'Gd1 Fe10 Si2'\n_cell_volume 164.9673\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6385 0.3615 0.6385 1\n Fe Fe2 1 0.3615 0.6385 0.3615 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7888 0.7888 1\n Fe Fe6 1 0.5000 0.2112 0.2112 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7370 0.7630 0.2370 1\n Si Si12 1 0.2630 0.2370 0.7630 1\n", "output": "data_image0\n_chemical_formula_structural GdFe10Si2\n_chemical_formula_sum \"Gd1 Fe10 Si2\"\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0116 0.0081 0.9937 1.0000\n Fe Fe1 1.0000 0.9991 0.3593 0.3676 1.0000\n Fe Fe2 1.0000 0.0072 0.6408 0.6445 1.0000\n Fe Fe3 1.0000 0.6588 0.3574 0.6633 1.0000\n Fe Fe4 1.0000 0.3475 0.6427 0.3489 1.0000\n Fe Fe5 1.0000 0.7059 0.7841 0.2174 1.0000\n Fe Fe6 1.0000 0.3004 0.2160 0.7947 1.0000\n Fe Fe7 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.9938 0.9999 0.4879 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.5171 0.7674 0.7810 1.0000\n Si Si2 1.0000 0.4892 0.2327 0.2311 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d123a087-12bc-4003-99fb-a171abebed99", "mp_id": "mp-1225237", "action_prompt": "Rotate all surrounding atoms within 1.6179 angstrom of the center atom at index 14 by 182.8829 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GaP2C3N2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP2C3N2O8F\n_chemical_formula_sum 'Ga2 P4 C6 N4 O16 F2'\n_cell_volume 611.6242\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ga Ga1 1 0.0000 0.0000 0.5000 1\n P P2 1 0.7303 0.0001 0.7500 1\n P P3 1 0.0001 0.7303 0.2500 1\n P P4 1 0.2697 0.9999 0.2500 1\n P P5 1 0.9999 0.2697 0.7500 1\n C C6 1 0.6003 0.3997 0.7500 1\n C C7 1 0.3997 0.6003 0.2500 1\n C C8 1 0.4866 0.2663 0.7500 1\n C C9 1 0.2663 0.4866 0.2500 1\n C C10 1 0.5134 0.7337 0.2500 1\n C C11 1 0.7337 0.5134 0.7500 1\n N N12 1 0.3839 0.1429 0.7500 1\n N N13 1 0.1429 0.3839 0.2500 1\n N N14 1 0.6161 0.8571 0.2500 1\n N N15 1 0.8571 0.6161 0.7500 1\n O O16 1 0.7856 0.9437 0.5777 1\n O O17 1 0.9437 0.7856 0.4223 1\n O O18 1 0.7856 0.9437 0.9223 1\n O O19 1 0.9437 0.7856 0.0777 1\n O O20 1 0.2144 0.0563 0.4223 1\n O O21 1 0.0563 0.2144 0.5777 1\n O O22 1 0.2144 0.0563 0.0777 1\n O O23 1 0.0563 0.2144 0.9223 1\n O O24 1 0.5595 0.9552 0.7500 1\n O O25 1 0.9552 0.5595 0.2500 1\n O O26 1 0.4405 0.0448 0.2500 1\n O O27 1 0.0448 0.4405 0.7500 1\n O O28 1 0.8141 0.1859 0.7500 1\n O O29 1 0.1859 0.8141 0.2500 1\n O O30 1 0.2184 0.7816 0.7500 1\n O O31 1 0.7816 0.2184 0.2500 1\n F F32 1 0.0477 0.9523 0.7500 1\n F F33 1 0.9523 0.0477 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Ga2P4C6N4O16F2\n_chemical_formula_sum \"Ga2 P4 C6 N4 O16 F2\"\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.7303 0.0001 0.7500 1.0000\n P P2 1.0000 0.0001 0.7303 0.2500 1.0000\n P P3 1.0000 0.2697 0.9999 0.2500 1.0000\n P P4 1.0000 0.9999 0.2697 0.7500 1.0000\n C C1 1.0000 0.6003 0.3997 0.7500 1.0000\n C C2 1.0000 0.3997 0.6003 0.2500 1.0000\n C C3 1.0000 0.4866 0.2663 0.7500 1.0000\n C C4 1.0000 0.2663 0.4866 0.2500 1.0000\n C C5 1.0000 0.6226 0.7337 0.2536 1.0000\n C C6 1.0000 0.7337 0.5134 0.7500 1.0000\n N N1 1.0000 0.3839 0.1429 0.7500 1.0000\n N N2 1.0000 0.1429 0.3839 0.2500 1.0000\n N N3 1.0000 0.6161 0.8571 0.2500 1.0000\n N N4 1.0000 0.8571 0.6161 0.7500 1.0000\n O O1 1.0000 0.7856 0.9437 0.5777 1.0000\n O O2 1.0000 0.9437 0.7856 0.4223 1.0000\n O O3 1.0000 0.7856 0.9437 0.9223 1.0000\n O O4 1.0000 0.9437 0.7856 0.0777 1.0000\n O O5 1.0000 0.2144 0.0563 0.4223 1.0000\n O O6 1.0000 0.0563 0.2144 0.5777 1.0000\n O O7 1.0000 0.2144 0.0563 0.0777 1.0000\n O O8 1.0000 0.0563 0.2144 0.9223 1.0000\n O O9 1.0000 0.5595 0.9552 0.7500 1.0000\n O O10 1.0000 0.9552 0.5595 0.2500 1.0000\n O O11 1.0000 0.4405 0.0448 0.2500 1.0000\n O O12 1.0000 0.0448 0.4405 0.7500 1.0000\n O O13 1.0000 0.8141 0.1859 0.7500 1.0000\n O O14 1.0000 0.1859 0.8141 0.2500 1.0000\n O O15 1.0000 0.2184 0.7816 0.7500 1.0000\n O O16 1.0000 0.7816 0.2184 0.2500 1.0000\n F F1 1.0000 0.0477 0.9523 0.7500 1.0000\n F F2 1.0000 0.9523 0.0477 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "60b079b4-4c90-4511-ac22-c74a92bc5e75", "mp_id": "mp-1225440", "action_prompt": "Rotate all surrounding atoms within 2.7896 angstrom of the center atom at index 10 by 207.0590 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu2FeSbO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2FeSbO7\n_chemical_formula_sum 'Eu4 Fe2 Sb2 O14'\n_cell_volume 286.5629\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.0000 0.5000 1\n Eu Eu1 1 0.0000 0.5000 0.0000 1\n Eu Eu2 1 0.0000 0.0000 0.0000 1\n Eu Eu3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 0.0000 0.0000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.1245 0.8745 0.2500 1\n O O9 1 0.8755 0.1255 0.7500 1\n O O10 1 0.4210 0.1710 0.2500 1\n O O11 1 0.8282 0.5782 0.2500 1\n O O12 1 0.4201 0.5773 0.2460 1\n O O13 1 0.8313 0.1741 0.2540 1\n O O14 1 0.4201 0.1741 0.8428 1\n O O15 1 0.8313 0.5773 0.6572 1\n O O16 1 0.5790 0.8290 0.7500 1\n O O17 1 0.1718 0.4218 0.7500 1\n O O18 1 0.5799 0.4227 0.7540 1\n O O19 1 0.1687 0.8259 0.7460 1\n O O20 1 0.5799 0.8259 0.1572 1\n O O21 1 0.1687 0.4227 0.3428 1\n", "output": "data_image0\n_chemical_formula_structural Eu4Fe2Sb2O14\n_chemical_formula_sum \"Eu4 Fe2 Sb2 O14\"\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu2 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu3 1.0000 0.2185 0.3893 0.4443 1.0000\n Eu Eu4 1.0000 0.1729 0.1455 0.8356 1.0000\n Fe Fe1 1.0000 0.3317 0.8637 0.1574 1.0000\n Fe Fe2 1.0000 0.7185 0.3893 0.4443 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1245 0.8745 0.2500 1.0000\n O O2 1.0000 0.8755 0.1255 0.7500 1.0000\n O O3 1.0000 0.4210 0.1710 0.2500 1.0000\n O O4 1.0000 0.8282 0.5782 0.2500 1.0000\n O O5 1.0000 0.4201 0.5773 0.2460 1.0000\n O O6 1.0000 0.8313 0.1741 0.2540 1.0000\n O O7 1.0000 0.4201 0.1741 0.8428 1.0000\n O O8 1.0000 0.8313 0.5773 0.6572 1.0000\n O O9 1.0000 0.5790 0.8290 0.7500 1.0000\n O O10 1.0000 0.1718 0.4218 0.7500 1.0000\n O O11 1.0000 0.1098 0.7834 0.7984 1.0000\n O O12 1.0000 0.8354 0.5600 0.0676 1.0000\n O O13 1.0000 0.8891 0.8471 0.7845 1.0000\n O O14 1.0000 0.1474 0.9839 0.2990 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c74dd71-0fe4-4d4e-a244-05d50a34c341", "mp_id": "mp-1225651", "action_prompt": "Rotate all surrounding atoms within 3.4293 angstrom of the center atom at index 16 by 89.7358 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_DyCrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrS3\n_chemical_formula_sum 'Dy8 Cr8 S24'\n_cell_volume 779.1695\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.2584 0.8943 1\n Dy Dy1 1 0.5000 0.7416 0.1057 1\n Dy Dy2 1 0.0000 0.2416 0.3943 1\n Dy Dy3 1 0.0000 0.7584 0.6057 1\n Dy Dy4 1 0.5000 0.6705 0.8463 1\n Dy Dy5 1 0.5000 0.3295 0.1537 1\n Dy Dy6 1 0.0000 0.8295 0.3463 1\n Dy Dy7 1 0.0000 0.1705 0.6537 1\n Cr Cr8 1 0.5000 0.0000 0.0000 1\n Cr Cr9 1 0.0000 0.5000 0.5000 1\n Cr Cr10 1 0.5000 0.0000 0.5000 1\n Cr Cr11 1 0.0000 0.5000 0.0000 1\n Cr Cr12 1 0.5000 0.5215 0.3164 1\n Cr Cr13 1 0.5000 0.4785 0.6836 1\n Cr Cr14 1 0.0000 0.9785 0.8164 1\n Cr Cr15 1 0.0000 0.0215 0.1836 1\n S S16 1 0.5000 0.8908 0.8840 1\n S S17 1 0.5000 0.1092 0.1160 1\n S S18 1 0.0000 0.6092 0.3840 1\n S S19 1 0.0000 0.3908 0.6160 1\n S S20 1 0.5000 0.5271 0.0952 1\n S S21 1 0.5000 0.4729 0.9048 1\n S S22 1 0.0000 0.9729 0.5952 1\n S S23 1 0.0000 0.0271 0.4048 1\n S S24 1 0.5000 0.8034 0.7141 1\n S S25 1 0.5000 0.1966 0.2859 1\n S S26 1 0.0000 0.6966 0.2141 1\n S S27 1 0.0000 0.3034 0.7859 1\n S S28 1 0.5000 0.9157 0.2368 1\n S S29 1 0.5000 0.0843 0.7632 1\n S S30 1 0.0000 0.5843 0.7368 1\n S S31 1 0.0000 0.4157 0.2632 1\n S S32 1 0.5000 0.5867 0.5688 1\n S S33 1 0.5000 0.4133 0.4312 1\n S S34 1 0.0000 0.9133 0.0688 1\n S S35 1 0.0000 0.0867 0.9312 1\n S S36 1 0.5000 0.8155 0.4715 1\n S S37 1 0.5000 0.1845 0.5285 1\n S S38 1 0.0000 0.6845 0.9715 1\n S S39 1 0.0000 0.3155 0.0285 1\n", "output": "data_image0\n_chemical_formula_structural Dy8Cr8S24\n_chemical_formula_sum \"Dy8 Cr8 S24\"\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.2584 0.8943 1.0000\n Dy Dy2 1.0000 0.5000 0.7416 0.1057 1.0000\n Dy Dy3 1.0000 0.0000 0.2416 0.3943 1.0000\n Dy Dy4 1.0000 0.0000 0.7584 0.6057 1.0000\n Dy Dy5 1.0000 0.5000 0.9369 0.7073 1.0000\n Dy Dy6 1.0000 0.5000 0.3295 0.1537 1.0000\n Dy Dy7 1.0000 0.0000 0.8295 0.3463 1.0000\n Dy Dy8 1.0000 0.0000 0.1705 0.6537 1.0000\n Cr Cr1 1.0000 0.5000 0.9894 0.1658 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr5 1.0000 0.5000 0.5215 0.3164 1.0000\n Cr Cr6 1.0000 0.5000 0.4785 0.6836 1.0000\n Cr Cr7 1.0000 1.0000 0.9756 0.9541 1.0000\n Cr Cr8 1.0000 0.0000 0.0215 0.1836 1.0000\n S S1 1.0000 0.5000 0.8908 0.8840 1.0000\n S S2 1.0000 0.5000 0.1092 0.1160 1.0000\n S S3 1.0000 0.0000 0.6092 0.3840 1.0000\n S S4 1.0000 0.0000 0.3908 0.6160 1.0000\n S S5 1.0000 0.5000 0.5271 0.0952 1.0000\n S S6 1.0000 0.5000 0.4729 0.9048 1.0000\n S S7 1.0000 0.0000 0.9729 0.5952 1.0000\n S S8 1.0000 0.0000 0.0271 0.4048 1.0000\n S S9 1.0000 0.5000 0.1024 0.8132 1.0000\n S S10 1.0000 0.5000 0.1966 0.2859 1.0000\n S S11 1.0000 0.0000 0.6966 0.2141 1.0000\n S S12 1.0000 0.0000 0.3034 0.7859 1.0000\n S S13 1.0000 0.5000 0.9157 0.2368 1.0000\n S S14 1.0000 0.5000 0.0378 0.2369 1.0000\n S S15 1.0000 0.0000 0.5843 0.7368 1.0000\n S S16 1.0000 0.0000 0.4157 0.2632 1.0000\n S S17 1.0000 0.5000 0.5867 0.5688 1.0000\n S S18 1.0000 0.5000 0.4133 0.4312 1.0000\n S S19 1.0000 0.0000 0.9133 0.0688 1.0000\n S S20 1.0000 1.0000 0.8283 0.2396 1.0000\n S S21 1.0000 0.5000 0.8155 0.4715 1.0000\n S S22 1.0000 0.5000 0.1845 0.5285 1.0000\n S S23 1.0000 0.0000 0.6845 0.9715 1.0000\n S S24 1.0000 0.0000 0.3155 0.0285 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5df26086-c3c1-471f-a4c3-0a4eeec856d1", "mp_id": "mp-1225781", "action_prompt": "Rotate all surrounding atoms within 3.3576 angstrom of the center atom at index 1 by 101.1191 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_DyScSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScSi\n_chemical_formula_sum 'Dy6 Sc6 Si6'\n_cell_volume 407.7964\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.7501 0.2766 0.9772 1\n Dy Dy1 1 0.7500 0.7235 0.7007 1\n Dy Dy2 1 0.7500 0.9999 0.3118 1\n Dy Dy3 1 0.2499 0.7464 0.9964 1\n Dy Dy4 1 0.2500 0.2539 0.2500 1\n Dy Dy5 1 0.2500 0.0000 0.7549 1\n Sc Sc6 1 0.4992 0.3081 0.6576 1\n Sc Sc7 1 0.4991 0.6918 0.3494 1\n Sc Sc8 1 0.0009 0.6919 0.3494 1\n Sc Sc9 1 0.0009 0.3082 0.6576 1\n Sc Sc10 1 0.7499 0.6478 0.9964 1\n Sc Sc11 1 0.7501 0.3517 0.3482 1\n Si Si12 1 0.5597 0.0001 0.0250 1\n Si Si13 1 0.9403 0.0002 0.0250 1\n Si Si14 1 0.7500 0.9999 0.6216 1\n Si Si15 1 0.2501 0.4062 0.9862 1\n Si Si16 1 0.2500 0.5939 0.5801 1\n Si Si17 1 0.2500 1.0000 0.4124 1\n", "output": "data_image0\n_chemical_formula_structural Dy6Sc6Si6\n_chemical_formula_sum \"Dy6 Sc6 Si6\"\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.7501 0.2766 0.9772 1.0000\n Dy Dy2 1.0000 0.7500 0.7235 0.7007 1.0000\n Dy Dy3 1.0000 0.7500 0.9999 0.3118 1.0000\n Dy Dy4 1.0000 0.2499 0.7464 0.9964 1.0000\n Dy Dy5 1.0000 0.2500 0.2539 0.2500 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.7549 1.0000\n Sc Sc1 1.0000 0.4992 0.3081 0.6576 1.0000\n Sc Sc2 1.0000 0.4991 0.6918 0.3494 1.0000\n Sc Sc3 1.0000 0.0009 0.6919 0.3494 1.0000\n Sc Sc4 1.0000 0.0009 0.3082 0.6576 1.0000\n Sc Sc5 1.0000 0.0825 0.9372 0.9964 1.0000\n Sc Sc6 1.0000 0.9865 0.5578 0.3482 1.0000\n Si Si1 1.0000 0.2547 0.2741 0.0250 1.0000\n Si Si2 1.0000 0.1814 0.5416 0.0250 1.0000\n Si Si3 1.0000 0.3100 0.6169 0.6216 1.0000\n Si Si4 1.0000 0.2501 0.4062 0.9862 1.0000\n Si Si5 1.0000 0.9305 0.3158 0.5801 1.0000\n Si Si6 1.0000 0.2500 1.0000 0.4124 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f4c37caf-447b-4ffc-99b7-03848ce001d2", "mp_id": "mp-1226113", "action_prompt": "Rotate all surrounding atoms within 3.0166 angstrom of the center atom at index 33 by 82.3341 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CuH18PdC4N4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuH18PdC4N4O11\n_chemical_formula_sum 'Cu1 H18 Pd1 C4 N4 O11'\n_cell_volume 398.5744\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5214 0.5000 0.0000 1\n H H1 1 0.7836 0.1901 0.8314 1\n H H2 1 0.3876 0.9805 0.8287 1\n H H3 1 0.6150 0.8099 0.1686 1\n H H4 1 0.2163 0.0195 0.1713 1\n H H5 1 0.0107 0.1889 0.6845 1\n H H6 1 0.3043 0.1252 0.6841 1\n H H7 1 0.6952 0.8111 0.3155 1\n H H8 1 0.9884 0.8748 0.3159 1\n H H9 1 0.8265 0.9847 0.7985 1\n H H10 1 0.3759 0.2171 0.7979 1\n H H11 1 0.6250 0.0153 0.2015 1\n H H12 1 0.1738 0.7829 0.2021 1\n H H13 1 0.7887 0.1901 0.4030 1\n H H14 1 0.8131 0.4057 0.3953 1\n H H15 1 0.1917 0.8099 0.5970 1\n H H16 1 0.2084 0.5943 0.6047 1\n H H17 1 0.9628 0.5523 0.8910 1\n H H18 1 0.8538 0.4477 0.1090 1\n Pd Pd19 1 0.0006 0.0000 0.0000 1\n C C20 1 0.3240 0.4316 0.3484 1\n C C21 1 0.3212 0.2226 0.3464 1\n C C22 1 0.6724 0.5684 0.6516 1\n C C23 1 0.6676 0.7774 0.6536 1\n N N24 1 0.8921 0.1019 0.8067 1\n N N25 1 0.3021 0.0918 0.8060 1\n N N26 1 0.6989 0.8981 0.1933 1\n N N27 1 0.1080 0.9082 0.1940 1\n O O28 1 0.2554 0.4380 0.4945 1\n O O29 1 0.2461 0.0712 0.4911 1\n O O30 1 0.7499 0.5620 0.5055 1\n O O31 1 0.7371 0.9288 0.5089 1\n O O32 1 0.8476 0.3329 0.3206 1\n O O33 1 0.1682 0.6671 0.6794 1\n O O34 1 0.3981 0.5848 0.1950 1\n O O35 1 0.3999 0.2228 0.1917 1\n O O36 1 0.5931 0.4152 0.8050 1\n O O37 1 0.5917 0.7772 0.8083 1\n O O38 1 0.8304 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural CuH18PdC4N4O11\n_chemical_formula_sum \"Cu1 H18 Pd1 C4 N4 O11\"\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5214 0.5000 0.0000 1.0000\n H H1 1.0000 0.7836 0.1901 0.8314 1.0000\n H H2 1.0000 0.3876 0.9805 0.8287 1.0000\n H H3 1.0000 0.6150 0.8099 0.1686 1.0000\n H H4 1.0000 0.2163 0.0195 0.1713 1.0000\n H H5 1.0000 0.0107 0.1889 0.6845 1.0000\n H H6 1.0000 0.3043 0.1252 0.6841 1.0000\n H H7 1.0000 0.6952 0.8111 0.3155 1.0000\n H H8 1.0000 0.9884 0.8748 0.3159 1.0000\n H H9 1.0000 0.8265 0.9847 0.7985 1.0000\n H H10 1.0000 0.3759 0.2171 0.7979 1.0000\n H H11 1.0000 0.6250 0.0153 0.2015 1.0000\n H H12 1.0000 0.1738 0.7829 0.2021 1.0000\n H H13 1.0000 0.7887 0.1901 0.4030 1.0000\n H H14 1.0000 0.8131 0.4057 0.3953 1.0000\n H H15 1.0000 0.1063 0.7209 0.7678 1.0000\n H H16 1.0000 0.2291 0.7850 0.5634 1.0000\n H H17 1.0000 0.0599 0.4428 0.6968 1.0000\n H H18 1.0000 0.8538 0.4477 0.1090 1.0000\n Pd Pd1 1.0000 0.0006 0.0000 0.0000 1.0000\n C C1 1.0000 0.3240 0.4316 0.3484 1.0000\n C C2 1.0000 0.3212 0.2226 0.3464 1.0000\n C C3 1.0000 0.6724 0.5684 0.6516 1.0000\n C C4 1.0000 0.6676 0.7774 0.6536 1.0000\n N N1 1.0000 0.8921 0.1019 0.8067 1.0000\n N N2 1.0000 0.3021 0.0918 0.8060 1.0000\n N N3 1.0000 0.6989 0.8981 0.1933 1.0000\n N N4 1.0000 0.1080 0.9082 0.1940 1.0000\n O O1 1.0000 0.3302 0.9755 0.3449 1.0000\n O O2 1.0000 0.4981 0.1048 0.9871 1.0000\n O O3 1.0000 0.7499 0.5620 0.5055 1.0000\n O O4 1.0000 0.7371 0.9288 0.5089 1.0000\n O O5 1.0000 0.8476 0.3329 0.3206 1.0000\n O O6 1.0000 0.1682 0.6671 0.6794 1.0000\n O O7 1.0000 0.3981 0.5848 0.1950 1.0000\n O O8 1.0000 0.3999 0.2228 0.1917 1.0000\n O O9 1.0000 0.5931 0.4152 0.8050 1.0000\n O O10 1.0000 0.5917 0.7772 0.8083 1.0000\n O O11 1.0000 0.7782 0.5699 0.1044 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f309ec4b-bde3-48ad-89db-1e91450ed228", "mp_id": "mp-1226144", "action_prompt": "Rotate all surrounding atoms within 2.7231 angstrom of the center atom at index 12 by 71.0404 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cr12As5C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr12As5C\n_chemical_formula_sum 'Cr12 As5 C1'\n_cell_volume 232.2890\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0000 0.7276 0.5000 1\n Cr Cr1 1 0.0000 0.2647 0.0000 1\n Cr Cr2 1 0.0000 0.3864 0.3895 1\n Cr Cr3 1 0.0000 0.8692 0.8634 1\n Cr Cr4 1 0.0000 0.8692 0.1366 1\n Cr Cr5 1 0.0000 0.3864 0.6106 1\n Cr Cr6 1 0.5000 0.1298 0.5000 1\n Cr Cr7 1 0.5000 0.5995 0.0000 1\n Cr Cr8 1 0.5000 0.2041 0.2057 1\n Cr Cr9 1 0.5000 0.6788 0.6784 1\n Cr Cr10 1 0.5000 0.6788 0.3216 1\n Cr Cr11 1 0.5000 0.2041 0.7943 1\n As As12 1 0.0000 0.9985 0.3400 1\n As As13 1 0.0000 0.5018 0.8268 1\n As As14 1 0.0000 0.5018 0.1732 1\n As As15 1 0.0000 0.9985 0.6600 1\n As As16 1 0.5000 0.9973 0.0000 1\n C C17 1 0.5000 0.5033 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Cr12As5C\n_chemical_formula_sum \"Cr12 As5 C1\"\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.4862 0.9105 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.2647 0.0000 1.0000\n Cr Cr3 1.0000 0.8391 0.7996 0.3895 1.0000\n Cr Cr4 1.0000 0.0000 0.8692 0.8634 1.0000\n Cr Cr5 1.0000 0.7549 0.9565 0.1366 1.0000\n Cr Cr6 1.0000 0.0000 0.3864 0.6106 1.0000\n Cr Cr7 1.0000 0.5150 0.4804 0.5000 1.0000\n Cr Cr8 1.0000 0.5000 0.5995 0.0000 1.0000\n Cr Cr9 1.0000 0.6560 0.5046 0.2057 1.0000\n Cr Cr10 1.0000 0.5000 0.6788 0.6784 1.0000\n Cr Cr11 1.0000 0.5562 0.6588 0.3216 1.0000\n Cr Cr12 1.0000 0.5000 0.2041 0.7943 1.0000\n As As1 1.0000 0.0000 0.9985 0.3400 1.0000\n As As2 1.0000 0.0000 0.5018 0.8268 1.0000\n As As3 1.0000 0.0000 0.5018 0.1732 1.0000\n As As4 1.0000 0.0000 0.9985 0.6600 1.0000\n As As5 1.0000 0.5000 0.9973 0.0000 1.0000\n C C1 1.0000 0.5000 0.5033 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c23b28e2-b9d4-4fcf-8c4d-a0e86b833333", "mp_id": "mp-1226291", "action_prompt": "Rotate all surrounding atoms within 3.3343 angstrom of the center atom at index 10 by 79.8018 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrAgSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgSnS4\n_chemical_formula_sum 'Cr2 Ag2 Sn2 S8'\n_cell_volume 293.4549\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.0000 0.0000 1\n Cr Cr1 1 0.5000 0.5000 0.5000 1\n Ag Ag2 1 0.8848 0.6348 0.2500 1\n Ag Ag3 1 0.1152 0.3652 0.7500 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n S S6 1 0.7300 0.7400 0.5100 1\n S S7 1 0.7300 0.2200 0.9900 1\n S S8 1 0.7185 0.7550 0.9634 1\n S S9 1 0.2916 0.7550 0.5366 1\n S S10 1 0.2700 0.2600 0.4900 1\n S S11 1 0.2700 0.7800 0.0100 1\n S S12 1 0.2815 0.2450 0.0366 1\n S S13 1 0.7084 0.2450 0.4634 1\n", "output": "data_image0\n_chemical_formula_structural Cr2Ag2Sn2S8\n_chemical_formula_sum \"Cr2 Ag2 Sn2 S8\"\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0842 0.5276 0.5000 1.0000\n Ag Ag1 1.0000 0.8848 0.6348 0.2500 1.0000\n Ag Ag2 1.0000 0.3738 0.1123 0.7500 1.0000\n Sn Sn1 1.0000 0.5763 0.4405 0.5000 1.0000\n Sn Sn2 1.0000 0.0341 0.9747 0.0000 1.0000\n S S1 1.0000 0.7300 0.7400 0.5100 1.0000\n S S2 1.0000 0.7300 0.2200 0.9900 1.0000\n S S3 1.0000 0.7185 0.7550 0.9634 1.0000\n S S4 1.0000 0.2916 0.7550 0.5366 1.0000\n S S5 1.0000 0.2700 0.2600 0.4900 1.0000\n S S6 1.0000 0.2700 0.7800 0.0100 1.0000\n S S7 1.0000 0.2815 0.2450 0.0366 1.0000\n S S8 1.0000 0.7084 0.2450 0.4634 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "77beb43c-019b-4f47-b25c-38fadb1821d8", "mp_id": "mp-1226695", "action_prompt": "Rotate all surrounding atoms within 3.7693 angstrom of the center atom at index 16 by 181.1598 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CoH15Br2(N3O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH15Br2(N3O)2\n_chemical_formula_sum 'Co2 H30 Br4 N12 O4'\n_cell_volume 514.3841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7001 0.2943 0.7501 1\n Co Co1 1 0.2999 0.7057 0.2499 1\n H H2 1 0.5694 0.9787 0.7089 1\n H H3 1 0.0082 0.4107 0.8074 1\n H H4 1 0.4306 0.0213 0.2911 1\n H H5 1 0.9918 0.5893 0.1926 1\n H H6 1 0.5304 0.2807 0.9597 1\n H H7 1 0.7131 0.4651 0.5415 1\n H H8 1 0.4696 0.7193 0.0403 1\n H H9 1 0.2869 0.5349 0.4585 1\n H H10 1 0.4076 0.1769 0.6833 1\n H H11 1 0.8232 0.5931 0.8070 1\n H H12 1 0.5924 0.8231 0.3167 1\n H H13 1 0.1768 0.4069 0.1930 1\n H H14 1 0.7223 0.3926 0.9646 1\n H H15 1 0.6145 0.2634 0.5335 1\n H H16 1 0.2777 0.6074 0.0354 1\n H H17 1 0.3855 0.7366 0.4665 1\n H H18 1 0.4360 0.0871 0.8236 1\n H H19 1 0.9412 0.5298 0.6773 1\n H H20 1 0.5640 0.9129 0.1764 1\n H H21 1 0.0588 0.4702 0.3227 1\n H H22 1 0.7493 0.1495 0.9664 1\n H H23 1 0.8534 0.2487 0.5361 1\n H H24 1 0.2507 0.8505 0.0336 1\n H H25 1 0.1466 0.7513 0.4639 1\n H H26 1 0.0489 0.1054 0.7237 1\n H H27 1 0.9511 0.8946 0.2763 1\n H H28 1 0.8942 0.9714 0.6811 1\n H H29 1 0.1058 0.0286 0.3189 1\n H H30 1 0.9246 0.9822 0.8278 1\n H H31 1 0.0754 0.0178 0.1722 1\n Br Br32 1 0.7790 0.8092 0.5135 1\n Br Br33 1 0.1820 0.2211 0.9834 1\n Br Br34 1 0.2210 0.1908 0.4865 1\n Br Br35 1 0.8180 0.7789 0.0166 1\n N N36 1 0.4924 0.5129 0.7500 1\n N N37 1 0.5076 0.4871 0.2500 1\n N N38 1 0.5105 0.1126 0.7420 1\n N N39 1 0.8905 0.4746 0.7597 1\n N N40 1 0.4895 0.8874 0.2580 1\n N N41 1 0.1095 0.5254 0.2403 1\n N N42 1 0.6741 0.2773 0.9284 1\n N N43 1 0.7220 0.3191 0.5720 1\n N N44 1 0.3259 0.7227 0.0716 1\n N N45 1 0.2780 0.6809 0.4280 1\n N N46 1 0.9156 0.0639 0.7466 1\n N N47 1 0.0844 0.9361 0.2534 1\n O O48 1 0.4964 0.6522 0.8160 1\n O O49 1 0.3547 0.5150 0.6837 1\n O O50 1 0.5036 0.3478 0.1840 1\n O O51 1 0.6453 0.4850 0.3163 1\n", "output": "data_image0\n_chemical_formula_structural Co2H30Br4N12O4\n_chemical_formula_sum \"Co2 H30 Br4 N12 O4\"\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7001 0.2943 0.7501 1.0000\n Co Co2 1.0000 0.3827 0.5019 0.8224 1.0000\n H H1 1.0000 0.5694 0.9787 0.7089 1.0000\n H H2 1.0000 0.1322 0.7787 0.2619 1.0000\n H H3 1.0000 0.4306 0.0213 0.2911 1.0000\n H H4 1.0000 0.0239 0.6203 0.8781 1.0000\n H H5 1.0000 0.6500 0.9038 0.1083 1.0000\n H H6 1.0000 0.7131 0.4651 0.5415 1.0000\n H H7 1.0000 0.5062 0.4952 0.0318 1.0000\n H H8 1.0000 0.2869 0.5349 0.4585 1.0000\n H H9 1.0000 0.4076 0.1769 0.6833 1.0000\n H H10 1.0000 0.8232 0.5931 0.8070 1.0000\n H H11 1.0000 0.5924 0.8231 0.3167 1.0000\n H H12 1.0000 0.1514 0.8028 0.8755 1.0000\n H H13 1.0000 0.8784 0.7916 0.1047 1.0000\n H H14 1.0000 0.6145 0.2634 0.5335 1.0000\n H H15 1.0000 0.2777 0.6074 0.0354 1.0000\n H H16 1.0000 0.3855 0.7366 0.4665 1.0000\n H H17 1.0000 0.4360 0.0871 0.8236 1.0000\n H H18 1.0000 0.9412 0.5298 0.6773 1.0000\n H H19 1.0000 0.6946 0.2969 0.8983 1.0000\n H H20 1.0000 0.0847 0.7352 0.7467 1.0000\n H H21 1.0000 0.7493 0.1495 0.9664 1.0000\n H H22 1.0000 0.8534 0.2487 0.5361 1.0000\n H H23 1.0000 0.3271 0.3641 0.0402 1.0000\n H H24 1.0000 0.1466 0.7513 0.4639 1.0000\n H H25 1.0000 0.0489 0.1054 0.7237 1.0000\n H H26 1.0000 0.9511 0.8946 0.2763 1.0000\n H H27 1.0000 0.8942 0.9714 0.6811 1.0000\n H H28 1.0000 0.1058 0.0286 0.3189 1.0000\n H H29 1.0000 0.9246 0.9822 0.8278 1.0000\n H H30 1.0000 0.9220 0.1930 0.8914 1.0000\n Br Br1 1.0000 0.7790 0.8092 0.5135 1.0000\n Br Br2 1.0000 0.2885 0.9627 0.0838 1.0000\n Br Br3 1.0000 0.2210 0.1908 0.4865 1.0000\n Br Br4 1.0000 0.8677 0.4363 0.0562 1.0000\n N N1 1.0000 0.6348 0.6784 0.3205 1.0000\n N N2 1.0000 0.5214 0.7206 0.8196 1.0000\n N N3 1.0000 0.5105 0.1126 0.7420 1.0000\n N N4 1.0000 0.8905 0.4746 0.7597 1.0000\n N N5 1.0000 0.6317 0.3198 0.8165 1.0000\n N N6 1.0000 0.1330 0.6827 0.8297 1.0000\n N N7 1.0000 0.7850 0.9083 0.1394 1.0000\n N N8 1.0000 0.7220 0.3191 0.5720 1.0000\n N N9 1.0000 0.3711 0.4907 0.0006 1.0000\n N N10 1.0000 0.2780 0.6809 0.4280 1.0000\n N N11 1.0000 0.9156 0.0639 0.7466 1.0000\n N N12 1.0000 0.2409 0.2711 0.8217 1.0000\n O O1 1.0000 0.6987 0.5367 0.2563 1.0000\n O O2 1.0000 0.3547 0.5150 0.6837 1.0000\n O O3 1.0000 0.4574 0.8623 0.8837 1.0000\n O O4 1.0000 0.6453 0.4850 0.3163 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68566fac-c8b8-46b4-a8a0-3c140232f0ac", "mp_id": "mp-1227099", "action_prompt": "Rotate all surrounding atoms within 2.8948 angstrom of the center atom at index 11 by 268.4520 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaYTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYTi2O6\n_chemical_formula_sum 'Ca2 Y2 Ti4 O12'\n_cell_volume 231.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9881 0.8044 0.5000 1\n Ca Ca1 1 0.4881 0.1956 0.0000 1\n Y Y2 1 0.5155 0.3133 0.5000 1\n Y Y3 1 0.0155 0.6867 0.0000 1\n Ti Ti4 1 0.0003 0.2471 0.7505 1\n Ti Ti5 1 0.5003 0.7529 0.2505 1\n Ti Ti6 1 0.0003 0.2471 0.2495 1\n Ti Ti7 1 0.5003 0.7529 0.7495 1\n O O8 1 0.1932 0.9467 0.1978 1\n O O9 1 0.2954 0.4582 0.7970 1\n O O10 1 0.7954 0.5418 0.7030 1\n O O11 1 0.6932 0.0533 0.3022 1\n O O12 1 0.7954 0.5418 0.2970 1\n O O13 1 0.6932 0.0533 0.6978 1\n O O14 1 0.1932 0.9467 0.8022 1\n O O15 1 0.2954 0.4582 0.2030 1\n O O16 1 0.4146 0.7187 0.5000 1\n O O17 1 0.1039 0.2219 0.5000 1\n O O18 1 0.6039 0.7781 0.0000 1\n O O19 1 0.9146 0.2813 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Y2Ti4O12\n_chemical_formula_sum \"Ca2 Y2 Ti4 O12\"\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.4660 0.7495 0.5000 1.0000\n Ca Ca2 1.0000 0.8467 0.2467 0.0000 1.0000\n Y Y1 1.0000 0.9683 0.2171 0.5000 1.0000\n Y Y2 1.0000 0.0155 0.6867 0.0000 1.0000\n Ti Ti1 1.0000 0.0003 0.2471 0.7505 1.0000\n Ti Ti2 1.0000 0.4256 0.2198 0.2505 1.0000\n Ti Ti3 1.0000 0.9133 0.7142 0.2495 1.0000\n Ti Ti4 1.0000 0.5003 0.7529 0.7495 1.0000\n O O1 1.0000 0.6353 0.5099 0.1978 1.0000\n O O2 1.0000 0.2954 0.4582 0.7970 1.0000\n O O3 1.0000 0.7954 0.5418 0.7030 1.0000\n O O4 1.0000 0.6932 0.0533 0.3022 1.0000\n O O5 1.0000 0.1982 0.9418 0.2970 1.0000\n O O6 1.0000 0.6932 0.0533 0.6978 1.0000\n O O7 1.0000 0.1932 0.9467 0.8022 1.0000\n O O8 1.0000 0.2954 0.4582 0.2030 1.0000\n O O9 1.0000 0.3924 0.3032 0.5000 1.0000\n O O10 1.0000 0.8844 0.6154 0.5000 1.0000\n O O11 1.0000 0.4490 0.1196 0.0000 1.0000\n O O12 1.0000 0.9146 0.2813 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bf9ad63a-5a84-466f-9cfe-8711ba528a2d", "mp_id": "mp-1227106", "action_prompt": "Rotate all surrounding atoms within 2.1713 angstrom of the center atom at index 16 by 238.3176 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMg3(SiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg3(SiO3)4\n_chemical_formula_sum 'Ca1 Mg3 Si4 O12'\n_cell_volume 225.0169\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2997 0.7003 0.5000 1\n Mg Mg1 1 0.9066 0.0934 0.5000 1\n Mg Mg2 1 0.0954 0.9046 0.0000 1\n Mg Mg3 1 0.7456 0.2544 0.0000 1\n Si Si4 1 0.7996 0.6169 0.5003 1\n Si Si5 1 0.3831 0.2004 0.4997 1\n Si Si6 1 0.1956 0.3833 0.0073 1\n Si Si7 1 0.6167 0.8044 0.9927 1\n O O8 1 0.9714 0.7906 0.3981 1\n O O9 1 0.2094 0.0286 0.6019 1\n O O10 1 0.0239 0.2082 0.1054 1\n O O11 1 0.7918 0.9761 0.8946 1\n O O12 1 0.8677 0.3802 0.6103 1\n O O13 1 0.6198 0.1323 0.3897 1\n O O14 1 0.1107 0.6160 0.9233 1\n O O15 1 0.3840 0.8893 0.0767 1\n O O16 1 0.6637 0.6351 0.2642 1\n O O17 1 0.3649 0.3363 0.7358 1\n O O18 1 0.3255 0.3750 0.2422 1\n O O19 1 0.6250 0.6745 0.7578 1\n", "output": "data_image0\n_chemical_formula_structural CaMg3Si4O12\n_chemical_formula_sum \"Ca1 Mg3 Si4 O12\"\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2997 0.7003 0.5000 1.0000\n Mg Mg1 1.0000 0.9066 0.0934 0.5000 1.0000\n Mg Mg2 1.0000 0.0954 0.9046 0.0000 1.0000\n Mg Mg3 1.0000 0.7456 0.2544 0.0000 1.0000\n Si Si1 1.0000 0.5646 0.4348 0.5003 1.0000\n Si Si2 1.0000 0.3831 0.2004 0.4997 1.0000\n Si Si3 1.0000 0.1956 0.3833 0.0073 1.0000\n Si Si4 1.0000 0.7588 0.2792 0.9927 1.0000\n O O1 1.0000 0.9714 0.7906 0.3981 1.0000\n O O2 1.0000 0.2094 0.0286 0.6019 1.0000\n O O3 1.0000 0.0239 0.2082 0.1054 1.0000\n O O4 1.0000 0.7918 0.9761 0.8946 1.0000\n O O5 1.0000 0.8677 0.3802 0.6103 1.0000\n O O6 1.0000 0.6198 0.1323 0.3897 1.0000\n O O7 1.0000 0.1107 0.6160 0.9233 1.0000\n O O8 1.0000 0.3840 0.8893 0.0767 1.0000\n O O9 1.0000 0.6637 0.6351 0.2642 1.0000\n O O10 1.0000 0.3649 0.3363 0.7358 1.0000\n O O11 1.0000 0.3255 0.3750 0.2422 1.0000\n O O12 1.0000 0.6250 0.6745 0.7578 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "29ebeb8f-e743-449d-a142-58d5e9e47ae1", "mp_id": "mp-1227447", "action_prompt": "Rotate all surrounding atoms within 3.1623 angstrom of the center atom at index 15 by 249.6168 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe5GeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5GeP\n_chemical_formula_sum 'Fe30 Ge6 P6'\n_cell_volume 490.2596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9974 0.0000 0.5501 1\n Fe Fe1 1 0.0119 0.0000 0.0473 1\n Fe Fe2 1 0.3641 0.0000 0.2856 1\n Fe Fe3 1 0.6329 0.6391 0.2803 1\n Fe Fe4 1 0.9937 0.3609 0.2803 1\n Fe Fe5 1 0.6332 0.0000 0.7916 1\n Fe Fe6 1 0.3823 0.3784 0.7959 1\n Fe Fe7 1 0.0039 0.6216 0.7959 1\n Fe Fe8 1 0.6798 0.0000 0.1742 1\n Fe Fe9 1 0.3192 0.3303 0.1694 1\n Fe Fe10 1 0.9889 0.6697 0.1694 1\n Fe Fe11 1 0.3287 0.0000 0.6798 1\n Fe Fe12 1 0.6751 0.6730 0.6797 1\n Fe Fe13 1 0.0021 0.3270 0.6797 1\n Fe Fe14 1 0.7192 0.0000 0.3827 1\n Fe Fe15 1 0.2792 0.2829 0.3824 1\n Fe Fe16 1 0.9963 0.7171 0.3824 1\n Fe Fe17 1 0.2818 0.0000 0.8915 1\n Fe Fe18 1 0.7388 0.7379 0.8846 1\n Fe Fe19 1 0.0009 0.2621 0.8846 1\n Fe Fe20 1 0.6629 0.3311 0.3925 1\n Fe Fe21 1 0.3318 0.6689 0.3925 1\n Fe Fe22 1 0.3234 0.6548 0.9136 1\n Fe Fe23 1 0.6686 0.3452 0.9136 1\n Fe Fe24 1 0.3576 0.0000 0.0893 1\n Fe Fe25 1 0.6355 0.6185 0.0691 1\n Fe Fe26 1 0.0170 0.3815 0.0691 1\n Fe Fe27 1 0.6487 0.0000 0.5896 1\n Fe Fe28 1 0.3468 0.3498 0.5919 1\n Fe Fe29 1 0.9971 0.6502 0.5919 1\n Ge Ge30 1 0.0036 0.0000 0.2478 1\n Ge Ge31 1 0.0065 0.0000 0.7495 1\n Ge Ge32 1 0.3391 0.0000 0.4858 1\n Ge Ge33 1 0.6544 0.6538 0.4835 1\n Ge Ge34 1 0.0005 0.3462 0.4835 1\n Ge Ge35 1 0.6642 0.0000 0.9854 1\n P P36 1 0.3280 0.3340 0.9825 1\n P P37 1 0.9940 0.6660 0.9825 1\n P P38 1 0.6619 0.3368 0.2079 1\n P P39 1 0.3251 0.6632 0.2079 1\n P P40 1 0.3359 0.6682 0.7237 1\n P P41 1 0.6677 0.3318 0.7237 1\n", "output": "data_image0\n_chemical_formula_structural Fe30Ge6P6\n_chemical_formula_sum \"Fe30 Ge6 P6\"\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.2260 1.0000 0.5056 1.0000\n Fe Fe2 1.0000 0.0119 0.0000 0.0473 1.0000\n Fe Fe3 1.0000 0.2279 0.0000 0.5321 1.0000\n Fe Fe4 1.0000 0.5738 0.6391 0.5081 1.0000\n Fe Fe5 1.0000 0.2647 0.3609 0.7627 1.0000\n Fe Fe6 1.0000 0.6332 0.0000 0.7916 1.0000\n Fe Fe7 1.0000 0.3823 0.3784 0.7959 1.0000\n Fe Fe8 1.0000 0.0039 0.6216 0.7959 1.0000\n Fe Fe9 1.0000 0.6798 0.0000 0.1742 1.0000\n Fe Fe10 1.0000 0.6649 0.3303 0.4666 1.0000\n Fe Fe11 1.0000 0.9889 0.6697 0.1694 1.0000\n Fe Fe12 1.0000 0.3287 0.0000 0.6798 1.0000\n Fe Fe13 1.0000 0.6751 0.6730 0.6797 1.0000\n Fe Fe14 1.0000 0.0021 0.3270 0.6797 1.0000\n Fe Fe15 1.0000 0.7192 0.0000 0.3827 1.0000\n Fe Fe16 1.0000 0.2792 0.2829 0.3824 1.0000\n Fe Fe17 1.0000 0.9963 0.7171 0.3824 1.0000\n Fe Fe18 1.0000 0.2818 0.0000 0.8915 1.0000\n Fe Fe19 1.0000 0.7388 0.7378 0.8846 1.0000\n Fe Fe20 1.0000 0.0009 0.2621 0.8846 1.0000\n Fe Fe21 1.0000 0.1636 0.3311 0.5618 1.0000\n Fe Fe22 1.0000 0.5025 0.6689 0.3072 1.0000\n Fe Fe23 1.0000 0.3234 0.6548 0.9136 1.0000\n Fe Fe24 1.0000 0.6686 0.3452 0.9136 1.0000\n Fe Fe25 1.0000 0.3576 0.0000 0.0893 1.0000\n Fe Fe26 1.0000 0.6355 0.6185 0.0691 1.0000\n Fe Fe27 1.0000 0.0170 0.3815 0.0691 1.0000\n Fe Fe28 1.0000 0.6487 0.0000 0.5896 1.0000\n Fe Fe29 1.0000 0.9394 0.3497 0.3250 1.0000\n Fe Fe30 1.0000 0.9971 0.6502 0.5919 1.0000\n Ge Ge1 1.0000 0.4156 0.0000 0.3621 1.0000\n Ge Ge2 1.0000 0.0065 0.0000 0.7495 1.0000\n Ge Ge3 1.0000 0.5607 1.0000 0.1934 1.0000\n Ge Ge4 1.0000 0.2256 0.6538 0.4428 1.0000\n Ge Ge5 1.0000 0.2417 0.3462 0.1883 1.0000\n Ge Ge6 1.0000 0.6642 0.0000 0.9854 1.0000\n P P1 1.0000 0.3280 0.3340 0.9825 1.0000\n P P2 1.0000 0.9940 0.6660 0.9825 1.0000\n P P3 1.0000 0.6619 0.3368 0.2079 1.0000\n P P4 1.0000 0.3251 0.6632 0.2079 1.0000\n P P5 1.0000 0.3359 0.6682 0.7237 1.0000\n P P6 1.0000 0.6677 0.3318 0.7237 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a85998f1-081c-4e22-ac74-36c5a651da0f", "mp_id": "mp-1227574", "action_prompt": "Rotate all surrounding atoms within 3.7411 angstrom of the center atom at index 6 by 287.7754 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca4Cd3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Cd3Au5\n_chemical_formula_sum 'Ca4 Cd3 Au5'\n_cell_volume 278.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5434 0.8147 1\n Ca Ca1 1 0.5000 0.0393 0.6764 1\n Ca Ca2 1 0.0000 0.4636 0.1934 1\n Ca Ca3 1 0.0000 0.9422 0.3252 1\n Cd Cd4 1 0.5000 0.1439 0.0631 1\n Cd Cd5 1 0.0000 0.3644 0.5599 1\n Cd Cd6 1 0.0000 0.8628 0.9369 1\n Au Au7 1 0.5000 0.7500 0.1242 1\n Au Au8 1 0.5000 0.2453 0.3711 1\n Au Au9 1 0.0000 0.2507 0.8684 1\n Au Au10 1 0.0000 0.7471 0.6339 1\n Au Au11 1 0.5000 0.6473 0.4327 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Cd3Au5\n_chemical_formula_sum \"Ca4 Cd3 Au5\"\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9101 0.5426 0.6711 1.0000\n Ca Ca2 1.0000 0.6357 0.0390 0.6289 1.0000\n Ca Ca3 1.0000 0.5250 0.4665 0.7100 1.0000\n Ca Ca4 1.0000 0.7863 0.9445 0.7502 1.0000\n Cd Cd1 1.0000 0.4191 0.1460 0.4416 1.0000\n Cd Cd2 1.0000 0.0000 0.3644 0.5599 1.0000\n Cd Cd3 1.0000 0.0000 0.8628 0.9369 1.0000\n Au Au1 1.0000 0.5402 0.7518 0.4603 1.0000\n Au Au2 1.0000 0.5000 0.2453 0.3711 1.0000\n Au Au3 1.0000 0.8640 0.2510 0.9160 1.0000\n Au Au4 1.0000 0.3988 0.7483 0.8444 1.0000\n Au Au5 1.0000 0.5000 0.6473 0.4327 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c9fbc2e-53c8-478b-9582-f968ece55f7f", "mp_id": "mp-1227644", "action_prompt": "Rotate all surrounding atoms within 3.4868 angstrom of the center atom at index 1 by 288.0552 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca4Mg3Fe(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Mg3Fe(SiO3)8\n_chemical_formula_sum 'Ca4 Mg3 Fe1 Si8 O24'\n_cell_volume 459.2196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1004 0.7010 0.8506 1\n Ca Ca1 1 0.6001 0.7002 0.3499 1\n Ca Ca2 1 0.3986 0.2974 0.6488 1\n Ca Ca3 1 0.8997 0.2992 0.1495 1\n Mg Mg4 1 0.2965 0.0927 0.0465 1\n Mg Mg5 1 0.7036 0.9071 0.9538 1\n Mg Mg6 1 0.2041 0.9081 0.4538 1\n Fe Fe7 1 0.7963 0.0933 0.5464 1\n Si Si8 1 0.8672 0.6215 0.5974 1\n Si Si9 1 0.3661 0.6203 0.0967 1\n Si Si10 1 0.0413 0.1944 0.8115 1\n Si Si11 1 0.5403 0.1936 0.3095 1\n Si Si12 1 0.6338 0.3799 0.9035 1\n Si Si13 1 0.1350 0.3813 0.4025 1\n Si Si14 1 0.4585 0.8054 0.6908 1\n Si Si15 1 0.9593 0.8066 0.1899 1\n O O16 1 0.1690 0.6321 0.6672 1\n O O17 1 0.6694 0.6332 0.1665 1\n O O18 1 0.8136 0.3334 0.8168 1\n O O19 1 0.3142 0.3340 0.3159 1\n O O20 1 0.3308 0.3674 0.8338 1\n O O21 1 0.8305 0.3666 0.3336 1\n O O22 1 0.6871 0.6680 0.6837 1\n O O23 1 0.1862 0.6669 0.1833 1\n O O24 1 0.7355 0.3911 0.5575 1\n O O25 1 0.2369 0.3889 0.0573 1\n O O26 1 0.0175 0.1145 0.6962 1\n O O27 1 0.5150 0.1154 0.1938 1\n O O28 1 0.7632 0.6114 0.9426 1\n O O29 1 0.2634 0.6123 0.4424 1\n O O30 1 0.4854 0.8847 0.8063 1\n O O31 1 0.9849 0.8852 0.3056 1\n O O32 1 0.8719 0.7930 0.5127 1\n O O33 1 0.3720 0.7963 0.0142 1\n O O34 1 0.0405 0.0284 0.8988 1\n O O35 1 0.5371 0.0255 0.3958 1\n O O36 1 0.6280 0.2036 0.9858 1\n O O37 1 0.1364 0.2055 0.4847 1\n O O38 1 0.4509 0.9693 0.6026 1\n O O39 1 0.9596 0.9716 0.1018 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Mg3FeSi8O24\n_chemical_formula_sum \"Ca4 Mg3 Fe1 Si8 O24\"\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1004 0.7010 0.8506 1.0000\n Ca Ca2 1.0000 0.6001 0.7002 0.3499 1.0000\n Ca Ca3 1.0000 0.3986 0.2974 0.6488 1.0000\n Ca Ca4 1.0000 0.8997 0.2992 0.1495 1.0000\n Mg Mg1 1.0000 0.2965 0.0927 0.0465 1.0000\n Mg Mg2 1.0000 0.7036 0.9071 0.9538 1.0000\n Mg Mg3 1.0000 0.1301 0.5765 0.4762 1.0000\n Fe Fe1 1.0000 0.7963 0.0933 0.5464 1.0000\n Si Si1 1.0000 0.6524 0.2011 0.3778 1.0000\n Si Si2 1.0000 0.5752 0.1538 0.2450 1.0000\n Si Si3 1.0000 0.0413 0.1944 0.8115 1.0000\n Si Si4 1.0000 0.5407 0.5969 0.0981 1.0000\n Si Si5 1.0000 0.6338 0.3799 0.9035 1.0000\n Si Si6 1.0000 0.0691 0.4866 0.2120 1.0000\n Si Si7 1.0000 0.4585 0.8054 0.6908 1.0000\n Si Si8 1.0000 0.1019 0.0428 0.3583 1.0000\n O O1 1.0000 0.1690 0.6321 0.6672 1.0000\n O O2 1.0000 0.8203 0.0256 0.2696 1.0000\n O O3 1.0000 0.8136 0.3334 0.8168 1.0000\n O O4 1.0000 0.3186 0.6347 0.1666 1.0000\n O O5 1.0000 0.3308 0.3674 0.8338 1.0000\n O O6 1.0000 0.8220 0.6126 0.1868 1.0000\n O O7 1.0000 0.6871 0.6680 0.6837 1.0000\n O O8 1.0000 0.3250 0.0055 0.2901 1.0000\n O O9 1.0000 0.7355 0.3911 0.5575 1.0000\n O O10 1.0000 0.2369 0.3889 0.0573 1.0000\n O O11 1.0000 0.0175 0.1145 0.6962 1.0000\n O O12 1.0000 0.5150 0.1154 0.1938 1.0000\n O O13 1.0000 0.7632 0.6114 0.9426 1.0000\n O O14 1.0000 0.1792 0.4929 0.3325 1.0000\n O O15 1.0000 0.4854 0.8847 0.8063 1.0000\n O O16 1.0000 0.0347 0.8504 0.4262 1.0000\n O O17 1.0000 0.7403 0.4233 0.4370 1.0000\n O O18 1.0000 0.3720 0.7963 0.0142 1.0000\n O O19 1.0000 0.0405 0.0284 0.8988 1.0000\n O O20 1.0000 0.4531 0.3726 0.0409 1.0000\n O O21 1.0000 0.6280 0.2036 0.9858 1.0000\n O O22 1.0000 0.1364 0.2055 0.4847 1.0000\n O O23 1.0000 0.4509 0.9693 0.6026 1.0000\n O O24 1.0000 0.9596 0.9716 0.1018 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5ab49cb3-2b16-4443-927e-61a44d8e4b51", "mp_id": "mp-1227756", "action_prompt": "Rotate all surrounding atoms within 3.3839 angstrom of the center atom at index 10 by 162.5127 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca2LaGeS4Cl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2LaGeS4Cl3\n_chemical_formula_sum 'Ca4 La2 Ge2 S8 Cl6'\n_cell_volume 529.8491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6255 0.8062 0.4273 1\n Ca Ca1 1 0.1938 0.3745 0.4273 1\n Ca Ca2 1 0.3745 0.1938 0.9273 1\n Ca Ca3 1 0.8062 0.6255 0.9273 1\n La La4 1 0.1880 0.8120 0.4275 1\n La La5 1 0.8120 0.1880 0.9275 1\n Ge Ge6 1 0.6639 0.3361 0.5025 1\n Ge Ge7 1 0.3361 0.6639 0.0025 1\n S S8 1 0.6661 0.3339 0.1494 1\n S S9 1 0.3339 0.6661 0.6494 1\n S S10 1 0.0904 0.5405 0.1428 1\n S S11 1 0.4595 0.9096 0.1428 1\n S S12 1 0.4543 0.5457 0.1439 1\n S S13 1 0.9096 0.4595 0.6428 1\n S S14 1 0.5405 0.0904 0.6428 1\n S S15 1 0.5457 0.4543 0.6439 1\n Cl Cl16 1 0.2450 0.1226 0.3259 1\n Cl Cl17 1 0.8774 0.7550 0.3259 1\n Cl Cl18 1 0.8782 0.1218 0.3352 1\n Cl Cl19 1 0.7550 0.8774 0.8259 1\n Cl Cl20 1 0.1226 0.2450 0.8259 1\n Cl Cl21 1 0.1218 0.8782 0.8352 1\n", "output": "data_image0\n_chemical_formula_structural Ca4La2Ge2S8Cl6\n_chemical_formula_sum \"Ca4 La2 Ge2 S8 Cl6\"\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6255 0.8062 0.4273 1.0000\n Ca Ca2 1.0000 0.7670 0.3745 0.9595 1.0000\n Ca Ca3 1.0000 0.3745 0.1938 0.9273 1.0000\n Ca Ca4 1.0000 0.8062 0.6255 0.9273 1.0000\n La La1 1.0000 0.2188 0.8120 0.8509 1.0000\n La La2 1.0000 0.8120 0.1880 0.9275 1.0000\n Ge Ge1 1.0000 0.6639 0.3361 0.5025 1.0000\n Ge Ge2 1.0000 0.0094 0.6639 0.3606 1.0000\n S S1 1.0000 0.6661 0.3339 0.1494 1.0000\n S S2 1.0000 0.3339 0.6661 0.6494 1.0000\n S S3 1.0000 0.0904 0.5405 0.1428 1.0000\n S S4 1.0000 0.4595 0.9096 0.1428 1.0000\n S S5 1.0000 0.4543 0.5457 0.1439 1.0000\n S S6 1.0000 0.9096 0.4595 0.6428 1.0000\n S S7 1.0000 0.5405 0.0904 0.6428 1.0000\n S S8 1.0000 0.5457 0.4543 0.6439 1.0000\n Cl Cl1 1.0000 0.2450 0.1226 0.3259 1.0000\n Cl Cl2 1.0000 0.8774 0.7550 0.3259 1.0000\n Cl Cl3 1.0000 0.8782 0.1218 0.3352 1.0000\n Cl Cl4 1.0000 0.7550 0.8774 0.8259 1.0000\n Cl Cl5 1.0000 0.1226 0.2450 0.8259 1.0000\n Cl Cl6 1.0000 0.1218 0.8782 0.8352 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ceeb340a-52c8-4c46-bb7a-69193d492e82", "mp_id": "mp-1227836", "action_prompt": "Rotate all surrounding atoms within 3.4331 angstrom of the center atom at index 9 by 216.3748 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaNd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd(FeO3)2\n_chemical_formula_sum 'Ba1 Nd1 Fe2 O6'\n_cell_volume 124.6441\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0000 1\n Nd Nd1 1 0.5000 0.5000 0.5000 1\n Fe Fe2 1 0.7500 0.7500 0.7500 1\n Fe Fe3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.0000 0.5000 0.5000 1\n O O5 1 0.5000 0.0000 0.0000 1\n O O6 1 0.5000 0.5000 0.0000 1\n O O7 1 0.0000 0.0000 0.5000 1\n O O8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural BaNdFe2O6\n_chemical_formula_sum \"Ba1 Nd1 Fe2 O6\"\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6576 0.0738 0.0000 1.0000\n Nd Nd1 1.0000 0.6390 0.6855 0.5000 1.0000\n Fe Fe1 1.0000 0.6297 0.9914 0.7500 1.0000\n Fe Fe2 1.0000 0.6483 0.3797 0.2500 1.0000\n O O1 1.0000 0.8703 0.0279 0.5000 1.0000\n O O2 1.0000 0.4262 0.7314 0.0000 1.0000\n O O3 1.0000 0.7686 0.1576 0.0000 1.0000\n O O4 1.0000 0.5279 0.6017 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7de804f0-8bcc-43ee-93bb-fb6ad189f0cf", "mp_id": "mp-1227849", "action_prompt": "Rotate all surrounding atoms within 3.5671 angstrom of the center atom at index 15 by 54.6266 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaV4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4O15\n_chemical_formula_sum 'Ca1 V4 O15'\n_cell_volume 347.7558\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2642 0.7492 0.4984 1\n V V1 1 0.9012 0.7188 0.0779 1\n V V2 1 0.1392 0.2516 0.9408 1\n V V3 1 0.7127 0.3011 0.0820 1\n V V4 1 0.3020 0.6926 0.9134 1\n O O5 1 0.2768 0.9772 0.9880 1\n O O6 1 0.7694 0.0255 0.0299 1\n O O7 1 0.4111 0.3109 0.5212 1\n O O8 1 0.6583 0.7037 0.5241 1\n O O9 1 0.6631 0.8662 0.4394 1\n O O10 1 0.2963 0.1695 0.4744 1\n O O11 1 0.9917 0.3657 0.0748 1\n O O12 1 0.0287 0.6821 0.9216 1\n O O13 1 0.0773 0.7327 0.2533 1\n O O14 1 0.9608 0.2584 0.7730 1\n O O15 1 0.7311 0.3107 0.2541 1\n O O16 1 0.2894 0.7008 0.7388 1\n O O17 1 0.6155 0.6332 0.0352 1\n O O18 1 0.3872 0.3680 0.9552 1\n O O19 1 0.8549 0.9373 0.4876 1\n", "output": "data_image0\n_chemical_formula_structural CaV4O15\n_chemical_formula_sum \"Ca1 V4 O15\"\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2642 0.7492 0.4984 1.0000\n V V1 1.0000 0.9012 0.7188 0.0779 1.0000\n V V2 1.0000 0.1392 0.2516 0.9408 1.0000\n V V3 1.0000 0.6915 0.2461 0.0820 1.0000\n V V4 1.0000 0.3020 0.6926 0.9134 1.0000\n O O1 1.0000 0.2768 0.9772 0.9880 1.0000\n O O2 1.0000 0.4992 0.0748 0.0299 1.0000\n O O3 1.0000 0.4111 0.3109 0.5212 1.0000\n O O4 1.0000 0.0309 0.6356 0.5241 1.0000\n O O5 1.0000 0.6631 0.8662 0.4394 1.0000\n O O6 1.0000 0.2887 0.7244 0.4744 1.0000\n O O7 1.0000 0.9666 0.0310 0.0748 1.0000\n O O8 1.0000 0.0287 0.6821 0.9216 1.0000\n O O9 1.0000 0.0773 0.7327 0.2533 1.0000\n O O10 1.0000 0.9608 0.2584 0.7730 1.0000\n O O11 1.0000 0.7311 0.3107 0.2541 1.0000\n O O12 1.0000 0.2894 0.7008 0.7388 1.0000\n O O13 1.0000 0.8895 0.4283 0.0352 1.0000\n O O14 1.0000 0.5754 0.9341 0.9552 1.0000\n O O15 1.0000 0.3801 0.5384 0.4876 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "524645ff-a713-47a8-a527-bff85518fe76", "mp_id": "mp-1227954", "action_prompt": "Rotate all surrounding atoms within 2.7863 angstrom of the center atom at index 2 by 184.2924 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMn25FeSi4SbO44\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn25FeSi4SbO44\n_chemical_formula_sum 'Ca1 Mn25 Fe1 Si4 Sb1 O44'\n_cell_volume 905.5109\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.4997 0.9996 0.4999 1\n Mn Mn1 1 0.2494 0.9999 0.7508 1\n Mn Mn2 1 0.7505 1.0000 0.2492 1\n Mn Mn3 1 0.9990 0.9981 0.5009 1\n Mn Mn4 1 0.5010 0.0018 0.9991 1\n Mn Mn5 1 0.7505 0.9999 0.7508 1\n Mn Mn6 1 0.2495 1.0000 0.2492 1\n Mn Mn7 1 0.0039 0.4996 0.9946 1\n Mn Mn8 1 0.4959 0.5003 0.5055 1\n Mn Mn9 1 0.7499 0.4998 0.7500 1\n Mn Mn10 1 0.2502 0.5005 0.2498 1\n Mn Mn11 1 0.4957 0.4996 0.9945 1\n Mn Mn12 1 0.0044 0.5003 0.5055 1\n Mn Mn13 1 0.0001 0.9999 0.0006 1\n Mn Mn14 1 0.3650 0.2327 0.4673 1\n Mn Mn15 1 0.8673 0.2342 0.9665 1\n Mn Mn16 1 0.8676 0.2327 0.4673 1\n Mn Mn17 1 0.3669 0.2343 0.9665 1\n Mn Mn18 1 0.1167 0.2333 0.7167 1\n Mn Mn19 1 0.6168 0.2338 0.2154 1\n Mn Mn20 1 0.6328 0.7643 0.5338 1\n Mn Mn21 1 0.1346 0.7688 0.0325 1\n Mn Mn22 1 0.1313 0.7642 0.5339 1\n Mn Mn23 1 0.6343 0.7689 0.0325 1\n Mn Mn24 1 0.8839 0.7678 0.2827 1\n Mn Mn25 1 0.3825 0.7650 0.7850 1\n Fe Fe26 1 0.2501 0.5002 0.7499 1\n Si Si27 1 0.8679 0.7358 0.7983 1\n Si Si28 1 0.3680 0.7360 0.2992 1\n Si Si29 1 0.1321 0.2642 0.2003 1\n Si Si30 1 0.6321 0.2641 0.7023 1\n Sb Sb31 1 0.7499 0.4998 0.2502 1\n O O32 1 0.9667 0.4067 0.8754 1\n O O33 1 0.4739 0.4103 0.3710 1\n O O34 1 0.4403 0.4071 0.8752 1\n O O35 1 0.9361 0.4100 0.3712 1\n O O36 1 0.7059 0.4121 0.1407 1\n O O37 1 0.2028 0.4053 0.6390 1\n O O38 1 0.0250 0.5909 0.1290 1\n O O39 1 0.5341 0.5917 0.6249 1\n O O40 1 0.5663 0.5913 0.1287 1\n O O41 1 0.0574 0.5915 0.6251 1\n O O42 1 0.2964 0.5930 0.8629 1\n O O43 1 0.7945 0.5888 0.3578 1\n O O44 1 0.7956 0.5912 0.8716 1\n O O45 1 0.2953 0.5908 0.3711 1\n O O46 1 0.2047 0.4093 0.1292 1\n O O47 1 0.7043 0.4086 0.6283 1\n O O48 1 0.7396 0.0578 0.0673 1\n O O49 1 0.2307 0.0551 0.5716 1\n O O50 1 0.3184 0.0577 0.0674 1\n O O51 1 0.8243 0.0552 0.5716 1\n O O52 1 0.5276 0.0551 0.2734 1\n O O53 1 0.0286 0.0573 0.7797 1\n O O54 1 0.2654 0.9470 0.9297 1\n O O55 1 0.7650 0.9405 0.4310 1\n O O56 1 0.6816 0.9467 0.9299 1\n O O57 1 0.1754 0.9405 0.4310 1\n O O58 1 0.4703 0.9405 0.7272 1\n O O59 1 0.9738 0.9477 0.2195 1\n O O60 1 0.6027 0.2051 0.3982 1\n O O61 1 0.0994 0.1992 0.8998 1\n O O62 1 0.9028 0.8059 0.0960 1\n O O63 1 0.3955 0.7908 0.6053 1\n O O64 1 0.0921 0.7858 0.8389 1\n O O65 1 0.5910 0.7847 0.3418 1\n O O66 1 0.8920 0.7843 0.6408 1\n O O67 1 0.3932 0.7862 0.1418 1\n O O68 1 0.6935 0.7857 0.8391 1\n O O69 1 0.1938 0.7848 0.3417 1\n O O70 1 0.9092 0.2156 0.1573 1\n O O71 1 0.4075 0.2140 0.6619 1\n O O72 1 0.1066 0.2135 0.3575 1\n O O73 1 0.6082 0.2158 0.8600 1\n O O74 1 0.3063 0.2155 0.1575 1\n O O75 1 0.8066 0.2141 0.6618 1\n", "output": "data_image0\n_chemical_formula_structural CaMn25FeSi4SbO44\n_chemical_formula_sum \"Ca1 Mn25 Fe1 Si4 Sb1 O44\"\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.4997 0.9996 0.4999 1.0000\n Mn Mn1 1.0000 0.2494 0.9999 0.7508 1.0000\n Mn Mn2 1.0000 0.7505 1.0000 0.2492 1.0000\n Mn Mn3 1.0000 0.9990 0.9981 0.5009 1.0000\n Mn Mn4 1.0000 0.5010 0.0018 0.9991 1.0000\n Mn Mn5 1.0000 0.7505 0.9999 0.7508 1.0000\n Mn Mn6 1.0000 0.2495 1.0000 0.2492 1.0000\n Mn Mn7 1.0000 0.0039 0.4996 0.9946 1.0000\n Mn Mn8 1.0000 0.4959 0.5003 0.5055 1.0000\n Mn Mn9 1.0000 0.7499 0.4998 0.7500 1.0000\n Mn Mn10 1.0000 0.2502 0.5005 0.2498 1.0000\n Mn Mn11 1.0000 0.4957 0.4996 0.9945 1.0000\n Mn Mn12 1.0000 0.0044 0.5003 0.5055 1.0000\n Mn Mn13 1.0000 0.0001 0.9999 0.0006 1.0000\n Mn Mn14 1.0000 0.3650 0.2327 0.4673 1.0000\n Mn Mn15 1.0000 0.8673 0.2342 0.9665 1.0000\n Mn Mn16 1.0000 0.8676 0.2327 0.4673 1.0000\n Mn Mn17 1.0000 0.3669 0.2343 0.9665 1.0000\n Mn Mn18 1.0000 0.1167 0.2333 0.7167 1.0000\n Mn Mn19 1.0000 0.6168 0.2338 0.2154 1.0000\n Mn Mn20 1.0000 0.6328 0.7643 0.5338 1.0000\n Mn Mn21 1.0000 0.1346 0.7688 0.0325 1.0000\n Mn Mn22 1.0000 0.1313 0.7642 0.5339 1.0000\n Mn Mn23 1.0000 0.6343 0.7689 0.0325 1.0000\n Mn Mn24 1.0000 0.8839 0.7678 0.2827 1.0000\n Mn Mn25 1.0000 0.3825 0.7650 0.7850 1.0000\n Fe Fe1 1.0000 0.2501 0.5002 0.7499 1.0000\n Si Si1 1.0000 0.8679 0.7358 0.7983 1.0000\n Si Si2 1.0000 0.3680 0.7360 0.2992 1.0000\n Si Si3 1.0000 0.1321 0.2642 0.2003 1.0000\n Si Si4 1.0000 0.6321 0.2641 0.7023 1.0000\n Sb Sb1 1.0000 0.7499 0.4998 0.2502 1.0000\n O O1 1.0000 0.9667 0.4067 0.8754 1.0000\n O O2 1.0000 0.4739 0.4103 0.3710 1.0000\n O O3 1.0000 0.4403 0.4071 0.8752 1.0000\n O O4 1.0000 0.9361 0.4100 0.3712 1.0000\n O O5 1.0000 0.7059 0.4121 0.1407 1.0000\n O O6 1.0000 0.2028 0.4053 0.6390 1.0000\n O O7 1.0000 0.0250 0.5909 0.1290 1.0000\n O O8 1.0000 0.5341 0.5917 0.6249 1.0000\n O O9 1.0000 0.5663 0.5913 0.1287 1.0000\n O O10 1.0000 0.0574 0.5915 0.6251 1.0000\n O O11 1.0000 0.2964 0.5930 0.8629 1.0000\n O O12 1.0000 0.7945 0.5888 0.3578 1.0000\n O O13 1.0000 0.7956 0.5912 0.8716 1.0000\n O O14 1.0000 0.2953 0.5908 0.3711 1.0000\n O O15 1.0000 0.2047 0.4093 0.1292 1.0000\n O O16 1.0000 0.7043 0.4086 0.6283 1.0000\n O O17 1.0000 0.6549 0.8888 0.5241 1.0000\n O O18 1.0000 0.2307 0.0551 0.5716 1.0000\n O O19 1.0000 0.3184 0.0577 0.0674 1.0000\n O O20 1.0000 0.8243 0.0552 0.5716 1.0000\n O O21 1.0000 0.4535 0.9073 0.3108 1.0000\n O O22 1.0000 0.0286 0.0573 0.7797 1.0000\n O O23 1.0000 0.2654 0.9470 0.9297 1.0000\n O O24 1.0000 0.8302 0.0710 0.0664 1.0000\n O O25 1.0000 0.6816 0.9467 0.9299 1.0000\n O O26 1.0000 0.1754 0.9405 0.4310 1.0000\n O O27 1.0000 0.4703 0.9405 0.7272 1.0000\n O O28 1.0000 0.0238 0.0477 0.2848 1.0000\n O O29 1.0000 0.6027 0.2051 0.3982 1.0000\n O O30 1.0000 0.0994 0.1992 0.8998 1.0000\n O O31 1.0000 0.9028 0.8059 0.0960 1.0000\n O O32 1.0000 0.3955 0.7908 0.6053 1.0000\n O O33 1.0000 0.0921 0.7858 0.8389 1.0000\n O O34 1.0000 0.8053 0.2134 0.1731 1.0000\n O O35 1.0000 0.8920 0.7843 0.6408 1.0000\n O O36 1.0000 0.3932 0.7862 0.1418 1.0000\n O O37 1.0000 0.6935 0.7857 0.8391 1.0000\n O O38 1.0000 0.1938 0.7848 0.3417 1.0000\n O O39 1.0000 0.6736 0.7446 0.4165 1.0000\n O O40 1.0000 0.4075 0.2140 0.6619 1.0000\n O O41 1.0000 0.1066 0.2135 0.3575 1.0000\n O O42 1.0000 0.6082 0.2159 0.8600 1.0000\n O O43 1.0000 0.3063 0.2155 0.1575 1.0000\n O O44 1.0000 0.8066 0.2141 0.6618 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "22336012-9603-4f93-b26f-8fa1b2155a56", "mp_id": "mp-1228056", "action_prompt": "Rotate all surrounding atoms within 3.4990 angstrom of the center atom at index 3 by 251.2988 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3NaB24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaB24\n_chemical_formula_sum 'Ba3 Na1 B24'\n_cell_volume 307.3575\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.2456 1\n Ba Ba1 1 0.0000 0.0000 0.5000 1\n Ba Ba2 1 0.0000 0.0000 0.7544 1\n Na Na3 1 0.0000 0.0000 0.0000 1\n B B4 1 0.2022 0.5000 0.1229 1\n B B5 1 0.2045 0.5000 0.3747 1\n B B6 1 0.2045 0.5000 0.6253 1\n B B7 1 0.2022 0.5000 0.8771 1\n B B8 1 0.5000 0.5000 0.1977 1\n B B9 1 0.5000 0.5000 0.4488 1\n B B10 1 0.5000 0.5000 0.6998 1\n B B11 1 0.5000 0.5000 0.9509 1\n B B12 1 0.5000 0.2022 0.1229 1\n B B13 1 0.5000 0.2045 0.3747 1\n B B14 1 0.5000 0.2045 0.6253 1\n B B15 1 0.5000 0.2022 0.8771 1\n B B16 1 0.5000 0.5000 0.0491 1\n B B17 1 0.5000 0.5000 0.3002 1\n B B18 1 0.5000 0.5000 0.5512 1\n B B19 1 0.5000 0.5000 0.8023 1\n B B20 1 0.5000 0.7978 0.1229 1\n B B21 1 0.5000 0.7955 0.3747 1\n B B22 1 0.5000 0.7955 0.6253 1\n B B23 1 0.5000 0.7978 0.8771 1\n B B24 1 0.7978 0.5000 0.1229 1\n B B25 1 0.7955 0.5000 0.3747 1\n B B26 1 0.7955 0.5000 0.6253 1\n B B27 1 0.7978 0.5000 0.8771 1\n", "output": "data_image0\n_chemical_formula_structural Ba3NaB24\n_chemical_formula_sum \"Ba3 Na1 B24\"\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.2456 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.7544 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.2022 0.3037 0.8418 1.0000\n B B2 1.0000 0.2045 0.5000 0.3747 1.0000\n B B3 1.0000 0.2045 0.5000 0.6253 1.0000\n B B4 1.0000 0.2022 0.1521 0.6000 1.0000\n B B5 1.0000 0.5000 0.5000 0.1977 1.0000\n B B6 1.0000 0.5000 0.5000 0.4488 1.0000\n B B7 1.0000 0.5000 0.5000 0.6998 1.0000\n B B8 1.0000 0.5000 0.4306 0.5763 1.0000\n B B9 1.0000 0.5000 0.3992 0.9126 1.0000\n B B10 1.0000 0.5000 0.2045 0.3747 1.0000\n B B11 1.0000 0.5000 0.2045 0.6253 1.0000\n B B12 1.0000 0.5000 0.2475 0.6707 1.0000\n B B13 1.0000 0.5000 0.0252 0.8655 1.0000\n B B14 1.0000 0.5000 0.5000 0.3002 1.0000\n B B15 1.0000 0.5000 0.5000 0.5512 1.0000\n B B16 1.0000 0.5000 0.5000 0.8023 1.0000\n B B17 1.0000 0.5000 0.2083 0.7711 1.0000\n B B18 1.0000 0.5000 0.7955 0.3747 1.0000\n B B19 1.0000 0.5000 0.7955 0.6253 1.0000\n B B20 1.0000 0.5000 0.0566 0.5292 1.0000\n B B21 1.0000 0.7978 0.3037 0.8418 1.0000\n B B22 1.0000 0.7955 0.5000 0.3747 1.0000\n B B23 1.0000 0.7955 0.5000 0.6253 1.0000\n B B24 1.0000 0.7978 0.1521 0.6000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7d52c819-1d0e-4b60-8c96-34c6b35d5a0f", "mp_id": "mp-1228315", "action_prompt": "Rotate all surrounding atoms within 2.4398 angstrom of the center atom at index 13 by 51.6327 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba4Y2Cu7O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Y2Cu7O15\n_chemical_formula_sum 'Ba4 Y2 Cu7 O15'\n_cell_volume 389.1823\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3115 0.6885 0.5000 1\n Ba Ba1 1 0.6885 0.3115 0.5000 1\n Ba Ba2 1 0.4580 0.5420 0.5000 1\n Ba Ba3 1 0.5420 0.4580 0.5000 1\n Y Y4 1 0.3848 0.6152 0.5000 1\n Y Y5 1 0.6152 0.3848 0.5000 1\n Cu Cu6 1 0.9184 0.0816 0.0000 1\n Cu Cu7 1 0.0816 0.9184 0.0000 1\n Cu Cu8 1 0.7701 0.2299 0.0000 1\n Cu Cu9 1 0.2299 0.7701 0.0000 1\n Cu Cu10 1 0.8513 0.1487 0.0000 1\n Cu Cu11 1 0.1487 0.8513 0.0000 1\n Cu Cu12 1 0.0000 0.0000 0.0000 1\n O O13 1 0.2668 0.7332 0.0000 1\n O O14 1 0.7332 0.2668 0.0000 1\n O O15 1 0.8557 0.1443 0.5000 1\n O O16 1 0.1443 0.8557 0.5000 1\n O O17 1 0.4133 0.5867 0.0000 1\n O O18 1 0.5867 0.4133 0.0000 1\n O O19 1 0.8062 0.1938 0.0000 1\n O O20 1 0.1938 0.8062 0.0000 1\n O O21 1 0.9120 0.0880 0.5000 1\n O O22 1 0.0880 0.9120 0.5000 1\n O O23 1 0.9633 0.0367 0.0000 1\n O O24 1 0.0367 0.9633 0.0000 1\n O O25 1 0.3574 0.6426 0.0000 1\n O O26 1 0.6426 0.3574 0.0000 1\n O O27 1 0.0000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ba4Y2Cu7O15\n_chemical_formula_sum \"Ba4 Y2 Cu7 O15\"\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3115 0.6885 0.5000 1.0000\n Ba Ba2 1.0000 0.6885 0.3115 0.5000 1.0000\n Ba Ba3 1.0000 0.4580 0.5420 0.5000 1.0000\n Ba Ba4 1.0000 0.5420 0.4580 0.5000 1.0000\n Y Y1 1.0000 0.3848 0.6152 0.5000 1.0000\n Y Y2 1.0000 0.6152 0.3848 0.5000 1.0000\n Cu Cu1 1.0000 0.9184 0.0816 0.0000 1.0000\n Cu Cu2 1.0000 0.0816 0.9184 0.0000 1.0000\n Cu Cu3 1.0000 0.7835 0.6251 0.0000 1.0000\n Cu Cu4 1.0000 0.8624 0.3747 0.0000 1.0000\n Cu Cu5 1.0000 0.8513 0.1487 0.0000 1.0000\n Cu Cu6 1.0000 0.1487 0.8513 0.0000 1.0000\n Cu Cu7 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2668 0.7332 0.0000 1.0000\n O O2 1.0000 0.7332 0.2668 0.0000 1.0000\n O O3 1.0000 0.8557 0.1443 0.5000 1.0000\n O O4 1.0000 0.1443 0.8557 0.5000 1.0000\n O O5 1.0000 0.4133 0.5867 0.0000 1.0000\n O O6 1.0000 0.5867 0.4133 0.0000 1.0000\n O O7 1.0000 0.8062 0.1938 0.0000 1.0000\n O O8 1.0000 0.1938 0.8062 0.0000 1.0000\n O O9 1.0000 0.9120 0.0880 0.5000 1.0000\n O O10 1.0000 0.0880 0.9120 0.5000 1.0000\n O O11 1.0000 0.9633 0.0367 0.0000 1.0000\n O O12 1.0000 0.0367 0.9633 0.0000 1.0000\n O O13 1.0000 0.3574 0.6426 0.0000 1.0000\n O O14 1.0000 0.6426 0.3574 0.0000 1.0000\n O O15 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1b578eda-1a8d-41e0-b3ec-ce2f36caa61b", "mp_id": "mp-1228494", "action_prompt": "Rotate all surrounding atoms within 3.3085 angstrom of the center atom at index 0 by 312.9422 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2PrPbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrPbO6\n_chemical_formula_sum 'Ba2 Pr1 Pb1 O6'\n_cell_volume 178.2643\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7515 0.7515 0.2398 1\n Ba Ba1 1 0.2485 0.2485 0.7602 1\n Pr Pr2 1 0.0000 0.0000 0.5000 1\n Pb Pb3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.7860 0.3002 0.1970 1\n O O5 1 0.6998 0.2140 0.8030 1\n O O6 1 0.2140 0.6998 0.8030 1\n O O7 1 0.3002 0.7860 0.1970 1\n O O8 1 0.2592 0.2592 0.3165 1\n O O9 1 0.7408 0.7408 0.6835 1\n", "output": "data_image0\n_chemical_formula_structural Ba2PrPbO6\n_chemical_formula_sum \"Ba2 Pr1 Pb1 O6\"\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7515 0.7515 0.2398 1.0000\n Ba Ba2 1.0000 0.2485 0.2485 0.7602 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Pb Pb1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.9390 0.3592 0.0209 1.0000\n O O2 1.0000 0.4433 0.2856 0.5892 1.0000\n O O3 1.0000 0.1062 0.8430 0.3750 1.0000\n O O4 1.0000 0.6019 0.9166 0.8068 1.0000\n O O5 1.0000 0.6527 0.4755 0.6702 1.0000\n O O6 1.0000 0.3925 0.7267 0.7258 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "66feec06-aaaa-40c6-8810-176326cd9e90", "mp_id": "mp-1228522", "action_prompt": "Rotate all surrounding atoms within 3.8074 angstrom of the center atom at index 14 by 209.7744 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al2Zn2S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Zn2S5\n_chemical_formula_sum 'Al4 Zn4 S10'\n_cell_volume 372.9270\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8784 0.1618 0.4997 1\n Al Al1 1 0.8758 0.3707 0.1030 1\n Al Al2 1 0.3758 0.6293 0.8970 1\n Al Al3 1 0.3784 0.8382 0.5003 1\n Zn Zn4 1 0.8793 0.9691 0.8886 1\n Zn Zn5 1 0.8645 0.7602 0.3088 1\n Zn Zn6 1 0.3793 0.0309 0.1114 1\n Zn Zn7 1 0.3645 0.2398 0.6912 1\n S S8 1 0.4939 0.9600 0.9005 1\n S S9 1 0.5019 0.5726 0.6986 1\n S S10 1 0.5089 0.1638 0.4954 1\n S S11 1 0.4901 0.7556 0.3096 1\n S S12 1 0.5072 0.3767 0.0948 1\n S S13 1 0.9939 0.0400 0.0995 1\n S S14 1 0.0072 0.6233 0.9052 1\n S S15 1 0.9901 0.2444 0.6904 1\n S S16 1 0.0089 0.8362 0.5046 1\n S S17 1 0.0019 0.4274 0.3014 1\n", "output": "data_image0\n_chemical_formula_structural Al4Zn4S10\n_chemical_formula_sum \"Al4 Zn4 S10\"\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.8784 0.1618 0.4997 1.0000\n Al Al2 1.0000 0.6482 0.7659 0.3176 1.0000\n Al Al3 1.0000 0.6811 0.6816 0.7919 1.0000\n Al Al4 1.0000 0.3784 0.8382 0.5003 1.0000\n Zn Zn1 1.0000 0.2378 0.0956 0.6346 1.0000\n Zn Zn2 1.0000 0.8645 0.7602 0.3088 1.0000\n Zn Zn3 1.0000 0.3793 0.0309 0.1114 1.0000\n Zn Zn4 1.0000 0.3645 0.2398 0.6912 1.0000\n S S1 1.0000 0.5813 0.0349 0.7502 1.0000\n S S2 1.0000 0.4220 0.4609 0.9229 1.0000\n S S3 1.0000 0.5089 0.1638 0.4954 1.0000\n S S4 1.0000 0.4901 0.7556 0.3096 1.0000\n S S5 1.0000 0.9619 0.7042 0.4453 1.0000\n S S6 1.0000 0.5430 0.4511 0.2821 1.0000\n S S7 1.0000 0.0072 0.6233 0.9052 1.0000\n S S8 1.0000 0.9921 0.2045 0.7704 1.0000\n S S9 1.0000 0.7036 0.4637 0.2525 1.0000\n S S10 1.0000 0.5564 0.8648 0.4311 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fdae3bdc-9aee-424e-a78f-782e0bccc9b3", "mp_id": "mp-1228836", "action_prompt": "Rotate all surrounding atoms within 2.4131 angstrom of the center atom at index 50 by 231.2182 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaFe12O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaFe12O19\n_chemical_formula_sum 'Ba2 Fe24 O38'\n_cell_volume 736.8148\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2509 1\n Ba Ba1 1 0.3333 0.6667 0.7509 1\n Fe Fe2 1 0.1688 0.8313 0.6084 1\n Fe Fe3 1 0.1688 0.3375 0.6084 1\n Fe Fe4 1 0.6625 0.8313 0.6084 1\n Fe Fe5 1 0.8325 0.1675 0.3908 1\n Fe Fe6 1 0.8325 0.6651 0.3908 1\n Fe Fe7 1 0.3349 0.1675 0.3908 1\n Fe Fe8 1 0.8313 0.1688 0.1084 1\n Fe Fe9 1 0.8313 0.6625 0.1084 1\n Fe Fe10 1 0.3375 0.1688 0.1084 1\n Fe Fe11 1 0.1675 0.8325 0.8908 1\n Fe Fe12 1 0.1675 0.3349 0.8908 1\n Fe Fe13 1 0.6651 0.8325 0.8908 1\n Fe Fe14 1 0.3333 0.6667 0.3092 1\n Fe Fe15 1 0.6667 0.3333 0.6908 1\n Fe Fe16 1 0.6667 0.3333 0.8092 1\n Fe Fe17 1 0.3333 0.6667 0.1908 1\n Fe Fe18 1 0.3333 0.6667 0.4721 1\n Fe Fe19 1 0.6667 0.3333 0.5271 1\n Fe Fe20 1 0.6667 0.3333 0.9721 1\n Fe Fe21 1 0.3333 0.6667 0.0271 1\n Fe Fe22 1 0.0000 0.0000 0.4998 1\n Fe Fe23 1 0.0000 0.0000 0.9998 1\n Fe Fe24 1 0.0000 0.0000 0.2432 1\n Fe Fe25 1 0.0000 0.0000 0.7432 1\n O O26 1 0.0000 0.0000 0.3487 1\n O O27 1 0.0000 0.0000 0.6517 1\n O O28 1 0.0000 0.0000 0.8487 1\n O O29 1 0.0000 0.0000 0.1517 1\n O O30 1 0.5027 0.4973 0.3501 1\n O O31 1 0.5027 0.0055 0.3501 1\n O O32 1 0.9945 0.4973 0.3501 1\n O O33 1 0.4966 0.5034 0.6496 1\n O O34 1 0.4966 0.9933 0.6496 1\n O O35 1 0.0067 0.5034 0.6496 1\n O O36 1 0.4973 0.5027 0.8501 1\n O O37 1 0.4973 0.9945 0.8501 1\n O O38 1 0.0055 0.5027 0.8501 1\n O O39 1 0.5034 0.4966 0.1496 1\n O O40 1 0.5034 0.0067 0.1496 1\n O O41 1 0.9933 0.4966 0.1496 1\n O O42 1 0.1554 0.8446 0.4475 1\n O O43 1 0.1554 0.3107 0.4475 1\n O O44 1 0.6893 0.8446 0.4475 1\n O O45 1 0.8447 0.1553 0.5527 1\n O O46 1 0.8447 0.6894 0.5527 1\n O O47 1 0.3106 0.1553 0.5527 1\n O O48 1 0.8446 0.1554 0.9475 1\n O O49 1 0.8446 0.6893 0.9475 1\n O O50 1 0.3107 0.1554 0.9475 1\n O O51 1 0.1553 0.8447 0.0527 1\n O O52 1 0.1553 0.3106 0.0527 1\n O O53 1 0.6894 0.8447 0.0527 1\n O O54 1 0.1824 0.8176 0.2494 1\n O O55 1 0.1824 0.3648 0.2494 1\n O O56 1 0.6352 0.8176 0.2494 1\n O O57 1 0.8176 0.1824 0.7494 1\n O O58 1 0.8176 0.6352 0.7494 1\n O O59 1 0.3648 0.1824 0.7494 1\n O O60 1 0.3333 0.6667 0.5553 1\n O O61 1 0.6667 0.3333 0.4444 1\n O O62 1 0.6667 0.3333 0.0553 1\n O O63 1 0.3333 0.6667 0.9444 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Fe24O38\n_chemical_formula_sum \"Ba2 Fe24 O38\"\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2509 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7509 1.0000\n Fe Fe1 1.0000 0.1688 0.8313 0.6084 1.0000\n Fe Fe2 1.0000 0.1688 0.3375 0.6084 1.0000\n Fe Fe3 1.0000 0.6625 0.8313 0.6084 1.0000\n Fe Fe4 1.0000 0.8325 0.1675 0.3908 1.0000\n Fe Fe5 1.0000 0.8325 0.6651 0.3908 1.0000\n Fe Fe6 1.0000 0.3349 0.1675 0.3908 1.0000\n Fe Fe7 1.0000 0.8313 0.1688 0.1084 1.0000\n Fe Fe8 1.0000 0.8313 0.6625 0.1084 1.0000\n Fe Fe9 1.0000 0.3375 0.1688 0.1084 1.0000\n Fe Fe10 1.0000 0.0745 0.1649 0.8908 1.0000\n Fe Fe11 1.0000 0.6266 0.2527 0.8908 1.0000\n Fe Fe12 1.0000 0.6651 0.8325 0.8908 1.0000\n Fe Fe13 1.0000 0.3333 0.6667 0.3092 1.0000\n Fe Fe14 1.0000 0.6667 0.3333 0.6908 1.0000\n Fe Fe15 1.0000 0.6667 0.3333 0.8092 1.0000\n Fe Fe16 1.0000 0.3333 0.6667 0.1908 1.0000\n Fe Fe17 1.0000 0.3333 0.6667 0.4721 1.0000\n Fe Fe18 1.0000 0.6667 0.3333 0.5271 1.0000\n Fe Fe19 1.0000 0.0878 0.8036 0.9721 1.0000\n Fe Fe20 1.0000 0.3333 0.6667 0.0271 1.0000\n Fe Fe21 1.0000 0.0000 0.0000 0.4998 1.0000\n Fe Fe22 1.0000 0.5054 0.4624 0.9998 1.0000\n Fe Fe23 1.0000 0.0000 0.0000 0.2432 1.0000\n Fe Fe24 1.0000 0.0000 0.0000 0.7432 1.0000\n O O1 1.0000 0.0000 0.0000 0.3487 1.0000\n O O2 1.0000 0.0000 0.0000 0.6517 1.0000\n O O3 1.0000 0.0000 0.0000 0.8487 1.0000\n O O4 1.0000 0.0000 0.0000 0.1517 1.0000\n O O5 1.0000 0.5027 0.4973 0.3501 1.0000\n O O6 1.0000 0.5027 0.0055 0.3501 1.0000\n O O7 1.0000 0.9945 0.4973 0.3501 1.0000\n O O8 1.0000 0.4966 0.5034 0.6496 1.0000\n O O9 1.0000 0.4966 0.9933 0.6496 1.0000\n O O10 1.0000 0.0067 0.5034 0.6496 1.0000\n O O11 1.0000 0.4973 0.5027 0.8501 1.0000\n O O12 1.0000 0.4973 0.9945 0.8501 1.0000\n O O13 1.0000 0.0055 0.5027 0.8501 1.0000\n O O14 1.0000 0.5034 0.4966 0.1496 1.0000\n O O15 1.0000 0.5034 0.0067 0.1496 1.0000\n O O16 1.0000 0.9933 0.4966 0.1496 1.0000\n O O17 1.0000 0.1554 0.8446 0.4475 1.0000\n O O18 1.0000 0.1554 0.3107 0.4475 1.0000\n O O19 1.0000 0.6893 0.8446 0.4475 1.0000\n O O20 1.0000 0.8447 0.1553 0.5527 1.0000\n O O21 1.0000 0.8447 0.6894 0.5527 1.0000\n O O22 1.0000 0.3106 0.1553 0.5527 1.0000\n O O23 1.0000 0.8446 0.1554 0.9475 1.0000\n O O24 1.0000 0.8446 0.6893 0.9475 1.0000\n O O25 1.0000 0.3107 0.1554 0.9475 1.0000\n O O26 1.0000 0.1553 0.8447 0.0527 1.0000\n O O27 1.0000 0.1553 0.3106 0.0527 1.0000\n O O28 1.0000 0.6894 0.8447 0.0527 1.0000\n O O29 1.0000 0.1824 0.8176 0.2494 1.0000\n O O30 1.0000 0.1824 0.3648 0.2494 1.0000\n O O31 1.0000 0.6352 0.8176 0.2494 1.0000\n O O32 1.0000 0.8176 0.1824 0.7494 1.0000\n O O33 1.0000 0.8176 0.6352 0.7494 1.0000\n O O34 1.0000 0.3648 0.1824 0.7494 1.0000\n O O35 1.0000 0.3333 0.6667 0.5553 1.0000\n O O36 1.0000 0.6667 0.3333 0.4444 1.0000\n O O37 1.0000 0.6667 0.3333 0.0553 1.0000\n O O38 1.0000 0.3333 0.6667 0.9444 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c01d74cf-6e10-4b05-b8dc-f0895658d583", "mp_id": "mp-1229286", "action_prompt": "Rotate all surrounding atoms within 3.8435 angstrom of the center atom at index 56 by 57.8515 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba51(Pd12O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba51(Pd12O5)2\n_chemical_formula_sum 'Ba51 Pd24 O10'\n_cell_volume 3024.6945\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3334 0.6668 0.9162 1\n Ba Ba1 1 0.9993 -0.0000 0.2503 1\n Ba Ba2 1 0.6667 0.3335 0.5834 1\n Ba Ba3 1 0.1310 0.8681 0.9673 1\n Ba Ba4 1 0.7984 0.2015 0.3007 1\n Ba Ba5 1 0.4646 0.5352 0.6341 1\n Ba Ba6 1 0.1313 0.2623 0.9670 1\n Ba Ba7 1 0.7973 0.5960 0.3006 1\n Ba Ba8 1 0.4651 0.9299 0.6337 1\n Ba Ba9 1 0.3331 0.6663 0.7654 1\n Ba Ba10 1 0.0003 0.9997 0.0993 1\n Ba Ba11 1 0.6665 0.3331 0.4321 1\n Ba Ba12 1 0.7364 0.8678 0.9673 1\n Ba Ba13 1 0.4033 0.2018 0.3005 1\n Ba Ba14 1 0.0705 0.5351 0.6339 1\n Ba Ba15 1 0.7889 0.5764 0.8869 1\n Ba Ba16 1 0.4566 0.9118 0.2191 1\n Ba Ba17 1 0.1218 0.2432 0.5537 1\n Ba Ba18 1 0.5635 0.4637 0.7749 1\n Ba Ba19 1 0.2185 0.7820 0.1093 1\n Ba Ba20 1 0.8970 0.1306 0.4417 1\n Ba Ba21 1 0.4321 0.2146 0.8918 1\n Ba Ba22 1 0.0877 0.5425 0.2191 1\n Ba Ba23 1 0.7665 0.8820 0.5584 1\n Ba Ba24 1 0.5499 0.0995 0.7756 1\n Ba Ba25 1 0.1983 0.4321 0.1090 1\n Ba Ba26 1 0.8835 0.7660 0.4421 1\n Ba Ba27 1 0.7832 0.2164 0.8925 1\n Ba Ba28 1 0.4484 0.5502 0.2243 1\n Ba Ba29 1 0.1159 0.8818 0.5585 1\n Ba Ba30 1 0.9003 0.4640 0.7749 1\n Ba Ba31 1 0.5673 0.8011 0.1091 1\n Ba Ba32 1 0.2341 0.1312 0.4417 1\n Ba Ba33 1 0.8762 0.7527 0.6961 1\n Ba Ba34 1 0.5421 0.0848 0.0307 1\n Ba Ba35 1 0.2091 0.4197 0.3626 1\n Ba Ba36 1 0.1045 0.8664 0.8094 1\n Ba Ba37 1 0.7830 0.2165 0.1417 1\n Ba Ba38 1 0.4379 0.5335 0.4761 1\n Ba Ba39 1 0.2384 0.1193 0.6907 1\n Ba Ba40 1 0.9151 0.4584 0.0307 1\n Ba Ba41 1 0.5731 0.7872 0.3572 1\n Ba Ba42 1 0.1197 0.2393 0.8095 1\n Ba Ba43 1 0.8040 0.5711 0.1423 1\n Ba Ba44 1 0.4529 0.9056 0.4761 1\n Ba Ba45 1 0.8811 0.1192 0.6905 1\n Ba Ba46 1 0.5496 0.4519 0.0250 1\n Ba Ba47 1 0.2141 0.7848 0.3573 1\n Ba Ba48 1 0.7624 0.8663 0.8093 1\n Ba Ba49 1 0.4284 0.1961 0.1422 1\n Ba Ba50 1 0.0956 0.5327 0.4762 1\n Pd Pd51 1 0.4777 0.5171 0.8801 1\n Pd Pd52 1 0.1483 0.8556 0.2140 1\n Pd Pd53 1 0.8111 0.1843 0.5469 1\n Pd Pd54 1 0.4797 0.9598 0.8792 1\n Pd Pd55 1 0.1487 0.2923 0.2136 1\n Pd Pd56 1 0.8126 0.6261 0.5463 1\n Pd Pd57 1 0.6646 0.3303 0.6932 1\n Pd Pd58 1 0.3365 0.6656 0.0261 1\n Pd Pd59 1 0.9973 0.9962 0.3600 1\n Pd Pd60 1 0.0404 0.5182 0.8792 1\n Pd Pd61 1 0.7069 0.8517 0.2144 1\n Pd Pd62 1 0.3726 0.1843 0.5472 1\n Pd Pd63 1 0.1948 0.8079 0.7014 1\n Pd Pd64 1 0.8608 0.1398 0.0341 1\n Pd Pd65 1 0.5271 0.4739 0.3680 1\n Pd Pd66 1 0.1932 0.3862 0.7016 1\n Pd Pd67 1 0.8606 0.7219 0.0347 1\n Pd Pd68 1 0.5267 0.0529 0.3684 1\n Pd Pd69 1 0.0004 0.0012 0.8950 1\n Pd Pd70 1 0.6662 0.3342 0.2287 1\n Pd Pd71 1 0.3341 0.6682 0.5617 1\n Pd Pd72 1 0.6127 0.8076 0.7014 1\n Pd Pd73 1 0.2796 0.1404 0.0340 1\n Pd Pd74 1 0.9455 0.4734 0.3686 1\n O O75 1 0.6634 0.3270 0.8343 1\n O O76 1 0.3361 0.6637 0.1683 1\n O O77 1 0.9966 0.9939 0.5011 1\n O O78 1 0.0012 0.0026 0.7490 1\n O O79 1 0.6660 0.3355 0.0819 1\n O O80 1 0.3343 0.6696 0.4156 1\n O O81 1 0.5011 0.0007 0.1251 1\n O O82 1 0.1669 0.3335 0.4580 1\n O O83 1 0.8338 0.6670 0.7913 1\n O O84 1 0.9994 0.4989 0.1251 1\n", "output": "data_image0\n_chemical_formula_structural Ba51Pd24O10\n_chemical_formula_sum \"Ba51 Pd24 O10\"\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3334 0.6668 0.9162 1.0000\n Ba Ba2 1.0000 0.9993 1.0000 0.2503 1.0000\n Ba Ba3 1.0000 0.9486 0.4712 0.5834 1.0000\n Ba Ba4 1.0000 0.1310 0.8681 0.9673 1.0000\n Ba Ba5 1.0000 0.7984 0.2015 0.3007 1.0000\n Ba Ba6 1.0000 0.4646 0.5352 0.6341 1.0000\n Ba Ba7 1.0000 0.1313 0.2623 0.9670 1.0000\n Ba Ba8 1.0000 0.7973 0.5960 0.3006 1.0000\n Ba Ba9 1.0000 0.4651 0.9299 0.6337 1.0000\n Ba Ba10 1.0000 0.3331 0.6663 0.7654 1.0000\n Ba Ba11 1.0000 0.0003 0.9997 0.0993 1.0000\n Ba Ba12 1.0000 0.6665 0.3331 0.4321 1.0000\n Ba Ba13 1.0000 0.7364 0.8678 0.9673 1.0000\n Ba Ba14 1.0000 0.4033 0.2018 0.3005 1.0000\n Ba Ba15 1.0000 0.0705 0.5351 0.6339 1.0000\n Ba Ba16 1.0000 0.7889 0.5764 0.8869 1.0000\n Ba Ba17 1.0000 0.4566 0.9118 0.2191 1.0000\n Ba Ba18 1.0000 0.1218 0.2432 0.5537 1.0000\n Ba Ba19 1.0000 0.5635 0.4637 0.7749 1.0000\n Ba Ba20 1.0000 0.2185 0.7820 0.1093 1.0000\n Ba Ba21 1.0000 0.8970 0.1306 0.4417 1.0000\n Ba Ba22 1.0000 0.4321 0.2146 0.8918 1.0000\n Ba Ba23 1.0000 0.0877 0.5425 0.2191 1.0000\n Ba Ba24 1.0000 0.5149 0.5904 0.5584 1.0000\n Ba Ba25 1.0000 0.5499 0.0995 0.7756 1.0000\n Ba Ba26 1.0000 0.1983 0.4321 0.1090 1.0000\n Ba Ba27 1.0000 0.7494 0.7021 0.4421 1.0000\n Ba Ba28 1.0000 0.7832 0.2164 0.8925 1.0000\n Ba Ba29 1.0000 0.4484 0.5502 0.2243 1.0000\n Ba Ba30 1.0000 0.8475 0.9509 0.5585 1.0000\n Ba Ba31 1.0000 0.9003 0.4640 0.7749 1.0000\n Ba Ba32 1.0000 0.5673 0.8011 0.1091 1.0000\n Ba Ba33 1.0000 0.2341 0.1312 0.4417 1.0000\n Ba Ba34 1.0000 0.8762 0.7527 0.6961 1.0000\n Ba Ba35 1.0000 0.5421 0.0848 0.0307 1.0000\n Ba Ba36 1.0000 0.2091 0.4197 0.3626 1.0000\n Ba Ba37 1.0000 0.1045 0.8664 0.8094 1.0000\n Ba Ba38 1.0000 0.7830 0.2165 0.1417 1.0000\n Ba Ba39 1.0000 0.4379 0.5335 0.4761 1.0000\n Ba Ba40 1.0000 0.2384 0.1193 0.6907 1.0000\n Ba Ba41 1.0000 0.9151 0.4584 0.0307 1.0000\n Ba Ba42 1.0000 0.5731 0.7872 0.3572 1.0000\n Ba Ba43 1.0000 0.1197 0.2393 0.8095 1.0000\n Ba Ba44 1.0000 0.8040 0.5711 0.1423 1.0000\n Ba Ba45 1.0000 0.4529 0.9056 0.4761 1.0000\n Ba Ba46 1.0000 0.8811 0.1192 0.6905 1.0000\n Ba Ba47 1.0000 0.5496 0.4519 0.0250 1.0000\n Ba Ba48 1.0000 0.2141 0.7848 0.3573 1.0000\n Ba Ba49 1.0000 0.7624 0.8663 0.8093 1.0000\n Ba Ba50 1.0000 0.4284 0.1961 0.1422 1.0000\n Ba Ba51 1.0000 0.0956 0.5327 0.4762 1.0000\n Pd Pd1 1.0000 0.4777 0.5171 0.8801 1.0000\n Pd Pd2 1.0000 0.1483 0.8556 0.2140 1.0000\n Pd Pd3 1.0000 0.8111 0.1843 0.5469 1.0000\n Pd Pd4 1.0000 0.4797 0.9598 0.8792 1.0000\n Pd Pd5 1.0000 0.1487 0.2923 0.2136 1.0000\n Pd Pd6 1.0000 0.8126 0.6261 0.5463 1.0000\n Pd Pd7 1.0000 0.6646 0.3303 0.6932 1.0000\n Pd Pd8 1.0000 0.3365 0.6656 0.0261 1.0000\n Pd Pd9 1.0000 0.9973 0.9962 0.3600 1.0000\n Pd Pd10 1.0000 0.0404 0.5182 0.8792 1.0000\n Pd Pd11 1.0000 0.7069 0.8517 0.2144 1.0000\n Pd Pd12 1.0000 0.3726 0.1843 0.5472 1.0000\n Pd Pd13 1.0000 0.1948 0.8079 0.7014 1.0000\n Pd Pd14 1.0000 0.8608 0.1398 0.0341 1.0000\n Pd Pd15 1.0000 0.5271 0.4739 0.3680 1.0000\n Pd Pd16 1.0000 0.1932 0.3862 0.7016 1.0000\n Pd Pd17 1.0000 0.8606 0.7219 0.0347 1.0000\n Pd Pd18 1.0000 0.5267 0.0529 0.3684 1.0000\n Pd Pd19 1.0000 0.0004 0.0012 0.8950 1.0000\n Pd Pd20 1.0000 0.6662 0.3342 0.2287 1.0000\n Pd Pd21 1.0000 0.3341 0.6682 0.5617 1.0000\n Pd Pd22 1.0000 0.6127 0.8076 0.7014 1.0000\n Pd Pd23 1.0000 0.2796 0.1404 0.0340 1.0000\n Pd Pd24 1.0000 0.9455 0.4734 0.3686 1.0000\n O O1 1.0000 0.6634 0.3270 0.8343 1.0000\n O O2 1.0000 0.3361 0.6637 0.1683 1.0000\n O O3 1.0000 0.6422 0.8214 0.5011 1.0000\n O O4 1.0000 0.0012 0.0026 0.7490 1.0000\n O O5 1.0000 0.6660 0.3355 0.0819 1.0000\n O O6 1.0000 0.3343 0.6696 0.4156 1.0000\n O O7 1.0000 0.5011 0.0007 0.1251 1.0000\n O O8 1.0000 0.1669 0.3335 0.4580 1.0000\n O O9 1.0000 0.8338 0.6670 0.7913 1.0000\n O O10 1.0000 0.9994 0.4989 0.1251 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "11c038fd-bc2b-48f1-b4db-1720f830a3b6", "mp_id": "mp-1232260", "action_prompt": "Rotate all surrounding atoms within 3.3556 angstrom of the center atom at index 16 by 185.9487 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg(InS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InS2)2\n_chemical_formula_sum 'Mg4 In8 S16'\n_cell_volume 585.3417\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1246 0.4254 1\n Mg Mg1 1 0.2500 0.8754 0.5746 1\n Mg Mg2 1 0.2500 0.3754 0.9254 1\n Mg Mg3 1 0.7500 0.6246 0.0746 1\n In In4 1 0.2500 0.1094 0.0871 1\n In In5 1 0.7500 0.8906 0.9129 1\n In In6 1 0.7500 0.3906 0.5871 1\n In In7 1 0.2500 0.6094 0.4129 1\n In In8 1 0.2500 0.1452 0.7022 1\n In In9 1 0.7500 0.8548 0.2978 1\n In In10 1 0.7500 0.3548 0.2022 1\n In In11 1 0.2500 0.6452 0.7978 1\n S S12 1 0.7500 0.0253 0.6095 1\n S S13 1 0.2500 0.9747 0.3905 1\n S S14 1 0.2500 0.4747 0.1095 1\n S S15 1 0.7500 0.5253 0.8905 1\n S S16 1 0.2500 0.0322 0.8817 1\n S S17 1 0.7500 0.9678 0.1183 1\n S S18 1 0.7500 0.4678 0.3817 1\n S S19 1 0.2500 0.5322 0.6183 1\n S S20 1 0.2500 0.2145 0.2649 1\n S S21 1 0.7500 0.7855 0.7351 1\n S S22 1 0.7500 0.2855 0.7649 1\n S S23 1 0.2500 0.7145 0.2351 1\n S S24 1 0.7500 0.2507 0.0228 1\n S S25 1 0.2500 0.7493 0.9772 1\n S S26 1 0.2500 0.2493 0.5228 1\n S S27 1 0.7500 0.7507 0.4772 1\n", "output": "data_image0\n_chemical_formula_structural Mg4In8S16\n_chemical_formula_sum \"Mg4 In8 S16\"\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1246 0.4254 1.0000\n Mg Mg2 1.0000 0.2500 0.8754 0.5746 1.0000\n Mg Mg3 1.0000 0.2500 0.3754 0.9254 1.0000\n Mg Mg4 1.0000 0.7500 0.6246 0.0746 1.0000\n In In1 1.0000 0.9700 0.1094 0.6720 1.0000\n In In2 1.0000 0.7637 0.8906 0.8355 1.0000\n In In3 1.0000 0.7500 0.3906 0.5871 1.0000\n In In4 1.0000 0.2500 0.6094 0.4129 1.0000\n In In5 1.0000 0.1868 0.1452 0.0602 1.0000\n In In6 1.0000 0.7500 0.8548 0.2978 1.0000\n In In7 1.0000 0.7500 0.3548 0.2022 1.0000\n In In8 1.0000 0.2500 0.6452 0.7978 1.0000\n S S1 1.0000 0.7500 0.0253 0.6095 1.0000\n S S2 1.0000 0.2500 0.9747 0.3905 1.0000\n S S3 1.0000 0.2500 0.4747 0.1095 1.0000\n S S4 1.0000 0.7500 0.5253 0.8905 1.0000\n S S5 1.0000 0.2500 0.0322 0.8817 1.0000\n S S6 1.0000 0.7500 0.9678 0.1183 1.0000\n S S7 1.0000 0.7500 0.4678 0.3817 1.0000\n S S8 1.0000 0.2500 0.5322 0.6183 1.0000\n S S9 1.0000 0.2500 0.2145 0.2649 1.0000\n S S10 1.0000 0.7500 0.7855 0.7351 1.0000\n S S11 1.0000 0.7500 0.2855 0.7649 1.0000\n S S12 1.0000 0.2500 0.7145 0.2351 1.0000\n S S13 1.0000 0.7500 0.2507 0.0228 1.0000\n S S14 1.0000 0.2500 0.7493 0.9772 1.0000\n S S15 1.0000 0.2500 0.2493 0.5228 1.0000\n S S16 1.0000 0.7500 0.7507 0.4772 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7718598d-0455-4a73-a8e7-42c3c63c17c4", "mp_id": "mp-1232340", "action_prompt": "Rotate all surrounding atoms within 2.6140 angstrom of the center atom at index 8 by 237.8041 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2CaCu2MoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2MoO8\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Mo1 O8'\n_cell_volume 191.9629\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5000 0.5000 0.7867 1\n Ba Ba1 1 0.5000 0.5000 0.2133 1\n Ca Ca2 1 0.5000 0.5000 0.5000 1\n Cu Cu3 1 0.0000 0.0000 0.3788 1\n Cu Cu4 1 0.0000 0.0000 0.6212 1\n Mo Mo5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.5000 0.0000 0.6263 1\n O O7 1 0.0000 0.5000 0.6263 1\n O O8 1 0.5000 0.0000 0.3737 1\n O O9 1 0.0000 0.5000 0.3737 1\n O O10 1 0.0000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.0000 0.0000 0.1537 1\n O O13 1 0.0000 0.0000 0.8463 1\n", "output": "data_image0\n_chemical_formula_structural Ba2CaCu2MoO8\n_chemical_formula_sum \"Ba2 Ca1 Cu2 Mo1 O8\"\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5000 0.5000 0.7867 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.2133 1.0000\n Ca Ca1 1.0000 0.5000 0.3958 0.4403 1.0000\n Cu Cu1 1.0000 0.0000 0.9863 0.3710 1.0000\n Cu Cu2 1.0000 0.0000 0.0000 0.6212 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.0000 0.6263 1.0000\n O O2 1.0000 0.0000 0.5000 0.6263 1.0000\n O O3 1.0000 0.5000 0.0000 0.3737 1.0000\n O O4 1.0000 0.0000 0.5000 0.3737 1.0000\n O O5 1.0000 0.0000 0.5000 0.0000 1.0000\n O O6 1.0000 0.5000 0.0000 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.1537 1.0000\n O O8 1.0000 0.0000 0.0000 0.8463 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "166f928c-37d5-47f6-91e0-1c7d8a779087", "mp_id": "mp-1233155", "action_prompt": "Rotate all surrounding atoms within 2.8567 angstrom of the center atom at index 1 by 208.7021 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb12Ca(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb12Ca(ClO)4\n_chemical_formula_sum 'Rb12 Ca1 Cl4 O4'\n_cell_volume 753.7580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0982 0.5005 0.2500 1\n Rb Rb1 1 0.2436 0.1651 0.4866 1\n Rb Rb2 1 0.2436 0.1651 0.0134 1\n Rb Rb3 1 0.2895 0.6913 0.9504 1\n Rb Rb4 1 0.2895 0.6913 0.5496 1\n Rb Rb5 1 0.4518 0.9561 0.2500 1\n Rb Rb6 1 0.5627 0.0458 0.7500 1\n Rb Rb7 1 0.7349 0.3018 0.0312 1\n Rb Rb8 1 0.7349 0.3018 0.4688 1\n Rb Rb9 1 0.7720 0.8449 0.0512 1\n Rb Rb10 1 0.7720 0.8449 0.4488 1\n Rb Rb11 1 0.8550 0.6005 0.7500 1\n Ca Ca12 1 0.1034 0.3211 0.7500 1\n Cl Cl13 1 0.9294 0.1296 0.2500 1\n Cl Cl14 1 0.5069 0.5063 0.2500 1\n Cl Cl15 1 0.4592 0.4126 0.7500 1\n Cl Cl16 1 0.0485 0.9810 0.7500 1\n O O17 1 0.0245 0.4256 0.9063 1\n O O18 1 0.0245 0.4256 0.5937 1\n O O19 1 0.5114 0.9947 1.0000 1\n O O20 1 0.5114 0.9947 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Rb12CaCl4O4\n_chemical_formula_sum \"Rb12 Ca1 Cl4 O4\"\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0982 0.5005 0.2500 1.0000\n Rb Rb2 1.0000 0.2436 0.1651 0.4866 1.0000\n Rb Rb3 1.0000 0.2436 0.1651 0.0134 1.0000\n Rb Rb4 1.0000 0.2895 0.6913 0.9504 1.0000\n Rb Rb5 1.0000 0.2895 0.6913 0.5496 1.0000\n Rb Rb6 1.0000 0.4518 0.9561 0.2500 1.0000\n Rb Rb7 1.0000 0.5627 0.0458 0.7500 1.0000\n Rb Rb8 1.0000 0.7349 0.3018 0.0312 1.0000\n Rb Rb9 1.0000 0.7349 0.3018 0.4688 1.0000\n Rb Rb10 1.0000 0.7720 0.8449 0.0512 1.0000\n Rb Rb11 1.0000 0.7720 0.8449 0.4488 1.0000\n Rb Rb12 1.0000 0.8550 0.6005 0.7500 1.0000\n Ca Ca1 1.0000 0.1034 0.3211 0.7500 1.0000\n Cl Cl1 1.0000 0.9294 0.1296 0.2500 1.0000\n Cl Cl2 1.0000 0.5069 0.5063 0.2500 1.0000\n Cl Cl3 1.0000 0.4592 0.4126 0.7500 1.0000\n Cl Cl4 1.0000 0.0485 0.9810 0.7500 1.0000\n O O1 1.0000 0.0245 0.4256 0.9063 1.0000\n O O2 1.0000 0.0245 0.4256 0.5937 1.0000\n O O3 1.0000 0.5114 0.9947 1.0000 1.0000\n O O4 1.0000 0.2389 0.4462 0.1835 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8abc62b4-2bf8-4c62-8ee0-c21cd496b850", "mp_id": "mp-1233280", "action_prompt": "Rotate all surrounding atoms within 2.8889 angstrom of the center atom at index 7 by 241.0082 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4(CuO4)3\n_chemical_formula_sum 'Mg1 V4 Cu3 O12'\n_cell_volume 213.7619\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6736 0.5391 0.1337 1\n V V1 1 0.5222 0.5047 0.5147 1\n V V2 1 0.0116 0.5081 0.0146 1\n V V3 1 0.0143 0.0008 0.5058 1\n V V4 1 0.5259 0.9979 0.0080 1\n Cu Cu5 1 0.0194 0.5112 0.5101 1\n Cu Cu6 1 0.2851 0.4240 0.8610 1\n Cu Cu7 1 0.5198 0.0066 0.5131 1\n O O8 1 0.1261 0.8239 0.3250 1\n O O9 1 0.8223 0.6852 0.5005 1\n O O10 1 0.3161 0.5041 0.1918 1\n O O11 1 0.2110 0.6987 0.8839 1\n O O12 1 0.7390 0.5265 0.8397 1\n O O13 1 0.2141 0.3289 0.5226 1\n O O14 1 0.7147 0.8942 0.1949 1\n O O15 1 0.3459 0.1367 0.8383 1\n O O16 1 0.8339 0.3201 0.1416 1\n O O17 1 0.5279 0.8145 0.6950 1\n O O18 1 0.5080 0.2010 0.3325 1\n O O19 1 0.8920 0.1780 0.6920 1\n", "output": "data_image0\n_chemical_formula_structural MgV4Cu3O12\n_chemical_formula_sum \"Mg1 V4 Cu3 O12\"\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6736 0.5391 0.1337 1.0000\n V V1 1.0000 0.5222 0.5047 0.5147 1.0000\n V V2 1.0000 0.0116 0.5081 0.0146 1.0000\n V V3 1.0000 0.0143 0.0008 0.5058 1.0000\n V V4 1.0000 0.5259 0.9979 0.0080 1.0000\n Cu Cu1 1.0000 0.0194 0.5112 0.5101 1.0000\n Cu Cu2 1.0000 0.2851 0.4240 0.8610 1.0000\n Cu Cu3 1.0000 0.5198 0.0066 0.5131 1.0000\n O O1 1.0000 0.6947 0.9351 0.3250 1.0000\n O O2 1.0000 0.8223 0.6852 0.5005 1.0000\n O O3 1.0000 0.8061 0.3147 0.1918 1.0000\n O O4 1.0000 0.2110 0.6987 0.8839 1.0000\n O O5 1.0000 0.3400 0.9355 0.8397 1.0000\n O O6 1.0000 0.2141 0.3289 0.5226 1.0000\n O O7 1.0000 0.3848 0.3993 0.1949 1.0000\n O O8 1.0000 0.7614 0.8566 0.8383 1.0000\n O O9 1.0000 0.8339 0.3201 0.1416 1.0000\n O O10 1.0000 0.9866 0.4605 0.6950 1.0000\n O O11 1.0000 0.1727 0.7815 0.3325 1.0000\n O O12 1.0000 0.4698 0.2965 0.6920 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cd8f6d78-997e-4af4-8926-d229a85a241b", "mp_id": "mp-1233390", "action_prompt": "Rotate all surrounding atoms within 3.0621 angstrom of the center atom at index 16 by 132.5225 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTi3V5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi3V5O16\n_chemical_formula_sum 'Mg1 Ti3 V5 O16'\n_cell_volume 285.8595\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8240 0.6362 0.4494 1\n Ti Ti1 1 0.1636 0.8210 0.1844 1\n Ti Ti2 1 0.1763 0.3247 0.2191 1\n Ti Ti3 1 0.3206 0.1230 0.7084 1\n V V4 1 0.3446 0.6763 0.4866 1\n V V5 1 0.6683 0.8559 0.2099 1\n V V6 1 0.6737 0.3251 0.9877 1\n V V7 1 0.8587 0.1945 0.7027 1\n V V8 1 0.7776 0.6562 0.7461 1\n O O9 1 0.1480 0.8258 0.5928 1\n O O10 1 0.0527 0.5361 0.3367 1\n O O11 1 0.3351 0.6576 0.1023 1\n O O12 1 0.0055 0.9925 0.3169 1\n O O13 1 0.0034 0.0134 0.8124 1\n O O14 1 0.1599 0.3414 0.6049 1\n O O15 1 0.4986 0.9606 0.3297 1\n O O16 1 0.4926 0.5260 0.3392 1\n O O17 1 0.3377 0.1633 0.1061 1\n O O18 1 0.6780 0.8341 0.5996 1\n O O19 1 0.5025 0.4747 0.8493 1\n O O20 1 0.5232 0.0408 0.8205 1\n O O21 1 0.6648 0.3573 0.6061 1\n O O22 1 0.8307 0.6681 0.1065 1\n O O23 1 0.9424 0.4826 0.8399 1\n O O24 1 0.8509 0.1796 0.1085 1\n", "output": "data_image0\n_chemical_formula_structural MgTi3V5O16\n_chemical_formula_sum \"Mg1 Ti3 V5 O16\"\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8083 0.5993 0.2219 1.0000\n Ti Ti1 1.0000 0.1636 0.8210 0.1844 1.0000\n Ti Ti2 1.0000 0.2613 0.5021 0.4995 1.0000\n Ti Ti3 1.0000 0.3206 0.1230 0.7084 1.0000\n V V1 1.0000 0.3211 0.6220 0.1812 1.0000\n V V2 1.0000 0.3030 0.1236 0.2925 1.0000\n V V3 1.0000 0.6737 0.3251 0.9877 1.0000\n V V4 1.0000 0.8587 0.1945 0.7027 1.0000\n V V5 1.0000 0.7776 0.6562 0.7461 1.0000\n O O1 1.0000 0.1480 0.8258 0.5928 1.0000\n O O2 1.0000 0.0425 0.5156 0.3368 1.0000\n O O3 1.0000 0.0609 0.1145 0.4434 1.0000\n O O4 1.0000 0.6002 0.1744 0.1668 1.0000\n O O5 1.0000 0.0034 0.0134 0.8124 1.0000\n O O6 1.0000 0.4984 0.0129 0.2371 1.0000\n O O7 1.0000 0.1288 0.2137 0.1711 1.0000\n O O8 1.0000 0.4926 0.5260 0.3392 1.0000\n O O9 1.0000 0.4791 0.4600 0.6392 1.0000\n O O10 1.0000 0.6012 0.6664 0.0429 1.0000\n O O11 1.0000 0.5025 0.4747 0.8493 1.0000\n O O12 1.0000 0.5232 0.0408 0.8205 1.0000\n O O13 1.0000 0.6648 0.3573 0.6061 1.0000\n O O14 1.0000 0.5505 0.1128 0.4364 1.0000\n O O15 1.0000 0.9424 0.4826 0.8399 1.0000\n O O16 1.0000 0.8509 0.1796 0.1085 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "84f6de40-5960-4dd0-ab1f-0de127a7351c", "mp_id": "mp-1233443", "action_prompt": "Rotate all surrounding atoms within 2.8779 angstrom of the center atom at index 23 by 246.6934 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba10MgAs6(ClO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba10MgAs6(ClO12)2\n_chemical_formula_sum 'Ba10 Mg1 As6 Cl2 O24'\n_cell_volume 831.5886\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6626 0.3083 0.5210 1\n Ba Ba1 1 0.3316 0.6603 0.5019 1\n Ba Ba2 1 0.0359 0.2904 0.2437 1\n Ba Ba3 1 0.3205 0.6540 0.0015 1\n Ba Ba4 1 0.7613 0.7652 0.2391 1\n Ba Ba5 1 0.2633 0.0152 0.2364 1\n Ba Ba6 1 0.7828 0.0117 0.7356 1\n Ba Ba7 1 0.9911 0.7395 0.7393 1\n Ba Ba8 1 0.6868 0.3906 0.0059 1\n Ba Ba9 1 0.2671 0.2755 0.7519 1\n Mg Mg10 1 0.5753 0.0794 0.9209 1\n As As11 1 0.9691 0.5921 0.2507 1\n As As12 1 0.6172 0.6427 0.7322 1\n As As13 1 0.3372 0.9492 0.7528 1\n As As14 1 0.4186 0.3821 0.2583 1\n As As15 1 0.0417 0.4282 0.7368 1\n As As16 1 0.6152 0.0076 0.2505 1\n Cl Cl17 1 0.0241 0.0261 0.9958 1\n Cl Cl18 1 0.0130 0.0190 0.4820 1\n O O19 1 0.6914 0.7482 0.9050 1\n O O20 1 0.3262 0.4742 0.2597 1\n O O21 1 0.3814 0.2670 0.4303 1\n O O22 1 0.4421 0.5525 0.7564 1\n O O23 1 0.1212 0.3813 0.5681 1\n O O24 1 0.6874 0.5292 0.7193 1\n O O25 1 0.7209 0.2203 0.8004 1\n O O26 1 0.1484 0.6137 0.7386 1\n O O27 1 0.5923 0.4890 0.2624 1\n O O28 1 0.7152 0.0178 0.0799 1\n O O29 1 0.1178 0.3842 0.9227 1\n O O30 1 0.8734 0.4130 0.2679 1\n O O31 1 0.4655 0.8973 0.7943 1\n O O32 1 0.9090 0.6386 0.0641 1\n O O33 1 0.9282 0.6692 0.4124 1\n O O34 1 0.4271 0.1256 0.7794 1\n O O35 1 0.3787 0.2823 0.0766 1\n O O36 1 0.7088 0.0833 0.4303 1\n O O37 1 0.1394 0.6343 0.2453 1\n O O38 1 0.2271 0.8816 0.9211 1\n O O39 1 0.4915 0.8404 0.2690 1\n O O40 1 0.2607 0.8981 0.5560 1\n O O41 1 0.6517 0.7511 0.5554 1\n O O42 1 0.5363 0.1080 0.1708 1\n", "output": "data_image0\n_chemical_formula_structural Ba10MgAs6Cl2O24\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl2 O24\"\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6626 0.3083 0.5210 1.0000\n Ba Ba2 1.0000 0.3316 0.6603 0.5019 1.0000\n Ba Ba3 1.0000 0.2088 0.6581 0.5881 1.0000\n Ba Ba4 1.0000 0.3205 0.6540 0.0015 1.0000\n Ba Ba5 1.0000 0.7613 0.7652 0.2391 1.0000\n Ba Ba6 1.0000 0.2633 0.0152 0.2364 1.0000\n Ba Ba7 1.0000 0.7828 0.0117 0.7356 1.0000\n Ba Ba8 1.0000 0.9911 0.7395 0.7393 1.0000\n Ba Ba9 1.0000 0.6868 0.3906 0.0059 1.0000\n Ba Ba10 1.0000 0.2648 0.2890 0.3772 1.0000\n Mg Mg1 1.0000 0.5753 0.0794 0.9209 1.0000\n As As1 1.0000 0.9691 0.5921 0.2507 1.0000\n As As2 1.0000 0.6172 0.6427 0.7322 1.0000\n As As3 1.0000 0.3372 0.9492 0.7528 1.0000\n As As4 1.0000 0.4186 0.3821 0.2583 1.0000\n As As5 1.0000 0.9521 0.2375 0.5574 1.0000\n As As6 1.0000 0.6152 0.0076 0.2505 1.0000\n Cl Cl1 1.0000 0.0241 0.0261 0.9958 1.0000\n Cl Cl2 1.0000 0.0130 0.0190 0.4820 1.0000\n O O1 1.0000 0.6914 0.7482 0.9050 1.0000\n O O2 1.0000 0.3262 0.4742 0.2597 1.0000\n O O3 1.0000 0.3814 0.2670 0.4303 1.0000\n O O4 1.0000 0.4421 0.5525 0.7564 1.0000\n O O5 1.0000 0.1212 0.3813 0.5681 1.0000\n O O6 1.0000 0.6874 0.5292 0.7193 1.0000\n O O7 1.0000 0.7209 0.2203 0.8004 1.0000\n O O8 1.0000 0.9453 0.1602 0.7685 1.0000\n O O9 1.0000 0.5923 0.4890 0.2624 1.0000\n O O10 1.0000 0.7152 0.0178 0.0799 1.0000\n O O11 1.0000 0.9875 0.1183 0.4362 1.0000\n O O12 1.0000 0.8734 0.4130 0.2679 1.0000\n O O13 1.0000 0.4655 0.8973 0.7943 1.0000\n O O14 1.0000 0.9090 0.6386 0.0641 1.0000\n O O15 1.0000 0.9282 0.6692 0.4124 1.0000\n O O16 1.0000 0.4271 0.1256 0.7794 1.0000\n O O17 1.0000 0.3787 0.2823 0.0766 1.0000\n O O18 1.0000 0.7088 0.0833 0.4303 1.0000\n O O19 1.0000 0.1394 0.6343 0.2453 1.0000\n O O20 1.0000 0.2271 0.8816 0.9211 1.0000\n O O21 1.0000 0.4915 0.8404 0.2690 1.0000\n O O22 1.0000 0.2607 0.8981 0.5560 1.0000\n O O23 1.0000 0.6517 0.7511 0.5554 1.0000\n O O24 1.0000 0.5363 0.1080 0.1708 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "75f2050b-448e-4738-ab55-45fc7c3fee35", "mp_id": "mp-1233468", "action_prompt": "Rotate all surrounding atoms within 2.9358 angstrom of the center atom at index 20 by 175.6168 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe6Sb10(IO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6Sb10(IO3)6\n_chemical_formula_sum 'Mg1 Fe6 Sb10 I6 O18'\n_cell_volume 874.7294\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Fe Fe1 1 0.7715 0.9752 0.3278 1\n Fe Fe2 1 0.2285 0.0248 0.6722 1\n Fe Fe3 1 0.0350 0.9505 0.1239 1\n Fe Fe4 1 0.9650 0.0495 0.8761 1\n Fe Fe5 1 0.6225 0.0869 0.0572 1\n Fe Fe6 1 0.3775 0.9131 0.9428 1\n Sb Sb7 1 0.8990 0.1884 0.5028 1\n Sb Sb8 1 0.1010 0.8116 0.4972 1\n Sb Sb9 1 0.2251 0.1842 0.2512 1\n Sb Sb10 1 0.7749 0.8158 0.7488 1\n Sb Sb11 1 0.5472 0.1888 0.7369 1\n Sb Sb12 1 0.4528 0.8112 0.2631 1\n Sb Sb13 1 0.2146 0.2624 0.9743 1\n Sb Sb14 1 0.7854 0.7376 0.0257 1\n Sb Sb15 1 0.7902 0.3144 0.2024 1\n Sb Sb16 1 0.2098 0.6856 0.7976 1\n I I17 1 0.7230 0.3436 0.9332 1\n I I18 1 0.2770 0.6564 0.0668 1\n I I19 1 0.9011 0.6758 0.2965 1\n I I20 1 0.0989 0.3242 0.7035 1\n I I21 1 0.4755 0.3194 0.4147 1\n I I22 1 0.5245 0.6806 0.5853 1\n O O23 1 0.1429 0.0683 0.9839 1\n O O24 1 0.8571 0.9317 0.0161 1\n O O25 1 0.8494 0.9745 0.4785 1\n O O26 1 0.1506 0.0255 0.5215 1\n O O27 1 0.7893 0.1032 0.1845 1\n O O28 1 0.2107 0.8968 0.8155 1\n O O29 1 0.4445 0.1272 0.8912 1\n O O30 1 0.5555 0.8728 0.1088 1\n O O31 1 0.7869 0.0301 0.7715 1\n O O32 1 0.2131 0.9699 0.2285 1\n O O33 1 0.4861 0.0350 0.6599 1\n O O34 1 0.5139 0.9650 0.3401 1\n O O35 1 0.0399 0.2851 0.1360 1\n O O36 1 0.9601 0.7149 0.8640 1\n O O37 1 0.0619 0.7773 0.6632 1\n O O38 1 0.9381 0.2227 0.3368 1\n O O39 1 0.6241 0.8044 0.8978 1\n O O40 1 0.3759 0.1956 0.1022 1\n", "output": "data_image0\n_chemical_formula_structural MgFe6Sb10I6O18\n_chemical_formula_sum \"Mg1 Fe6 Sb10 I6 O18\"\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.7715 0.9752 0.3278 1.0000\n Fe Fe2 1.0000 0.1720 0.0128 0.7361 1.0000\n Fe Fe3 1.0000 0.0350 0.9505 0.1239 1.0000\n Fe Fe4 1.0000 0.9650 0.0495 0.8761 1.0000\n Fe Fe5 1.0000 0.6225 0.0869 0.0572 1.0000\n Fe Fe6 1.0000 0.3775 0.9131 0.9428 1.0000\n Sb Sb1 1.0000 0.8990 0.1884 0.5028 1.0000\n Sb Sb2 1.0000 0.1010 0.8116 0.4972 1.0000\n Sb Sb3 1.0000 0.2251 0.1842 0.2512 1.0000\n Sb Sb4 1.0000 0.7749 0.8158 0.7488 1.0000\n Sb Sb5 1.0000 0.5472 0.1888 0.7369 1.0000\n Sb Sb6 1.0000 0.4528 0.8112 0.2631 1.0000\n Sb Sb7 1.0000 0.2146 0.2624 0.9743 1.0000\n Sb Sb8 1.0000 0.7854 0.7376 0.0257 1.0000\n Sb Sb9 1.0000 0.7902 0.3144 0.2024 1.0000\n Sb Sb10 1.0000 0.2098 0.6856 0.7976 1.0000\n I I1 1.0000 0.7230 0.3436 0.9332 1.0000\n I I2 1.0000 0.2770 0.6564 0.0668 1.0000\n I I3 1.0000 0.9011 0.6758 0.2965 1.0000\n I I4 1.0000 0.0989 0.3242 0.7035 1.0000\n I I5 1.0000 0.4755 0.3194 0.4147 1.0000\n I I6 1.0000 0.5245 0.6806 0.5853 1.0000\n O O1 1.0000 0.1429 0.0683 0.9839 1.0000\n O O2 1.0000 0.8571 0.9317 0.0161 1.0000\n O O3 1.0000 0.8494 0.9745 0.4785 1.0000\n O O4 1.0000 0.1506 0.0255 0.5215 1.0000\n O O5 1.0000 0.7893 0.1032 0.1845 1.0000\n O O6 1.0000 0.2107 0.8968 0.8155 1.0000\n O O7 1.0000 0.4445 0.1272 0.8912 1.0000\n O O8 1.0000 0.5555 0.8728 0.1088 1.0000\n O O9 1.0000 0.7869 0.0301 0.7715 1.0000\n O O10 1.0000 0.2131 0.9699 0.2285 1.0000\n O O11 1.0000 0.4861 0.0350 0.6599 1.0000\n O O12 1.0000 0.5139 0.9650 0.3401 1.0000\n O O13 1.0000 0.0399 0.2851 0.1360 1.0000\n O O14 1.0000 0.9601 0.7149 0.8640 1.0000\n O O15 1.0000 0.0619 0.7773 0.6632 1.0000\n O O16 1.0000 0.9381 0.2227 0.3368 1.0000\n O O17 1.0000 0.6241 0.8044 0.8978 1.0000\n O O18 1.0000 0.3759 0.1956 0.1022 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "89a6c871-fbd6-4dc1-b50f-efcc1b9304a7", "mp_id": "mp-1233776", "action_prompt": "Rotate all surrounding atoms within 3.3687 angstrom of the center atom at index 19 by 46.4383 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaCd4(TcO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCd4(TcO3)4\n_chemical_formula_sum 'Ca1 Cd4 Tc4 O12'\n_cell_volume 269.6583\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0880 0.9205 0.1545 1\n Cd Cd1 1 0.4412 0.5404 0.3231 1\n Cd Cd2 1 0.7950 0.2242 0.3130 1\n Cd Cd3 1 0.4895 0.4697 0.7549 1\n Cd Cd4 1 0.0260 0.0186 0.7466 1\n Tc Tc5 1 0.0463 0.4466 0.9666 1\n Tc Tc6 1 0.4572 0.0303 0.5363 1\n Tc Tc7 1 0.9525 0.5651 0.5359 1\n Tc Tc8 1 0.5642 0.9178 0.9706 1\n O O9 1 0.7919 0.6592 0.9839 1\n O O10 1 0.7167 0.2848 0.6206 1\n O O11 1 0.1981 0.2813 0.5514 1\n O O12 1 0.2976 0.6910 0.0197 1\n O O13 1 0.3145 0.2048 0.9287 1\n O O14 1 0.1904 0.8055 0.4156 1\n O O15 1 0.7108 0.8119 0.5200 1\n O O16 1 0.8288 0.1606 0.9407 1\n O O17 1 0.6276 0.9182 0.1882 1\n O O18 1 0.1104 0.3280 0.1900 1\n O O19 1 0.4601 0.8823 0.7482 1\n O O20 1 0.0479 0.6011 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural CaCd4Tc4O12\n_chemical_formula_sum \"Ca1 Cd4 Tc4 O12\"\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0880 0.9205 0.1545 1.0000\n Cd Cd1 1.0000 0.4412 0.5404 0.3231 1.0000\n Cd Cd2 1.0000 0.7950 0.2242 0.3130 1.0000\n Cd Cd3 1.0000 0.4715 0.4653 0.7728 1.0000\n Cd Cd4 1.0000 0.1091 0.0608 0.5757 1.0000\n Tc Tc1 1.0000 0.0463 0.4466 0.9666 1.0000\n Tc Tc2 1.0000 0.7119 0.0045 0.6407 1.0000\n Tc Tc3 1.0000 0.9525 0.5651 0.5359 1.0000\n Tc Tc4 1.0000 0.2685 0.9299 0.9212 1.0000\n O O1 1.0000 0.4309 0.6472 0.0326 1.0000\n O O2 1.0000 0.8165 0.2411 0.7971 1.0000\n O O3 1.0000 0.4895 0.2860 0.5323 1.0000\n O O4 1.0000 0.2291 0.6315 0.2602 1.0000\n O O5 1.0000 0.1153 0.2360 0.8024 1.0000\n O O6 1.0000 0.6557 0.7993 0.4405 1.0000\n O O7 1.0000 0.9408 0.7609 0.7263 1.0000\n O O8 1.0000 0.5091 0.1378 0.0331 1.0000\n O O9 1.0000 0.6276 0.9182 0.1882 1.0000\n O O10 1.0000 0.1104 0.3280 0.1900 1.0000\n O O11 1.0000 0.4601 0.8823 0.7482 1.0000\n O O12 1.0000 0.1275 0.6441 0.5760 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c1703c46-647a-4669-8d8a-c17db4aa7d7a", "mp_id": "mp-1233932", "action_prompt": "Rotate all surrounding atoms within 3.7198 angstrom of the center atom at index 20 by 147.3082 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMn2(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2(P2O7)2\n_chemical_formula_sum 'Ca1 Mn2 P4 O14'\n_cell_volume 315.4617\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2751 0.5900 0.5439 1\n Mn Mn1 1 0.8659 0.5116 0.1815 1\n Mn Mn2 1 0.1415 0.4674 0.8258 1\n P P3 1 0.1168 0.0779 0.3261 1\n P P4 1 0.7173 0.6370 0.8762 1\n P P5 1 0.3151 0.3688 0.1356 1\n P P6 1 0.8882 0.9128 0.6712 1\n O O7 1 0.0566 0.7841 0.3480 1\n O O8 1 0.8876 0.1810 0.2651 1\n O O9 1 0.4516 0.5581 0.7886 1\n O O10 1 0.1578 0.5487 0.1428 1\n O O11 1 0.2842 0.3011 0.9905 1\n O O12 1 0.6531 0.8187 0.5652 1\n O O13 1 0.8379 0.8967 0.8161 1\n O O14 1 0.2363 0.1022 0.2057 1\n O O15 1 0.2895 0.2310 0.4473 1\n O O16 1 0.7432 0.7028 0.0183 1\n O O17 1 0.8462 0.4293 0.8629 1\n O O18 1 0.5742 0.4884 0.2157 1\n O O19 1 0.0645 0.7303 0.6886 1\n O O20 1 0.0224 0.1934 0.6679 1\n", "output": "data_image0\n_chemical_formula_structural CaMn2P4O14\n_chemical_formula_sum \"Ca1 Mn2 P4 O14\"\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5293 0.0066 0.5439 1.0000\n Mn Mn1 1.0000 0.8659 0.5116 0.1815 1.0000\n Mn Mn2 1.0000 0.9592 0.9503 0.8258 1.0000\n P P1 1.0000 0.1168 0.0779 0.3261 1.0000\n P P2 1.0000 0.7173 0.6370 0.8762 1.0000\n P P3 1.0000 0.3151 0.3688 0.1356 1.0000\n P P4 1.0000 0.0636 0.0398 0.6712 1.0000\n O O1 1.0000 0.0566 0.7841 0.3480 1.0000\n O O2 1.0000 0.8876 0.1810 0.2651 1.0000\n O O3 1.0000 0.6597 0.0708 0.7886 1.0000\n O O4 1.0000 0.1578 0.5487 0.1428 1.0000\n O O5 1.0000 0.1008 0.1502 0.9905 1.0000\n O O6 1.0000 0.1718 0.0167 0.5652 1.0000\n O O7 1.0000 0.2487 0.9767 0.8161 1.0000\n O O8 1.0000 0.2363 0.1022 0.2057 1.0000\n O O9 1.0000 0.5997 0.3979 0.4473 1.0000\n O O10 1.0000 0.7432 0.7028 0.0183 1.0000\n O O11 1.0000 0.5166 0.4236 0.8629 1.0000\n O O12 1.0000 0.5742 0.4884 0.2157 1.0000\n O O13 1.0000 0.7511 0.6888 0.6886 1.0000\n O O14 1.0000 0.0224 0.1934 0.6679 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9eab332f-1052-4b64-baed-3378cc5c0448", "mp_id": "mp-1233998", "action_prompt": "Rotate all surrounding atoms within 2.9773 angstrom of the center atom at index 35 by 263.5102 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn8(SO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn8(SO3)8\n_chemical_formula_sum 'Mg1 Mn8 S8 O24'\n_cell_volume 621.3388\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4021 0.2771 0.8693 1\n Mn Mn1 1 0.3247 0.6150 0.9136 1\n Mn Mn2 1 0.6625 0.8982 0.4126 1\n Mn Mn3 1 0.6111 0.4110 0.1088 1\n Mn Mn4 1 0.3833 0.1037 0.5820 1\n Mn Mn5 1 0.0986 0.1836 0.2533 1\n Mn Mn6 1 0.9520 0.2289 0.7434 1\n Mn Mn7 1 0.8768 0.8058 0.7320 1\n Mn Mn8 1 0.1049 0.6919 0.2509 1\n S S9 1 0.5632 0.4850 0.6888 1\n S S10 1 0.4957 0.0251 0.1797 1\n S S11 1 0.5267 0.5251 0.3274 1\n S S12 1 0.4733 0.9625 0.7960 1\n S S13 1 0.0957 0.7632 0.5034 1\n S S14 1 0.8988 0.7491 0.0085 1\n S S15 1 0.9389 0.2491 0.4807 1\n S S16 1 0.9858 0.2582 0.0081 1\n O O17 1 0.7183 0.0269 0.2631 1\n O O18 1 0.4454 0.4844 0.7965 1\n O O19 1 0.2363 0.9442 0.7215 1\n O O20 1 0.7332 0.5405 0.2454 1\n O O21 1 0.2343 0.3821 0.9882 1\n O O22 1 0.6889 0.1335 0.4820 1\n O O23 1 0.6564 0.6231 0.0144 1\n O O24 1 0.3370 0.8882 0.5044 1\n O O25 1 0.7531 0.3153 0.9540 1\n O O26 1 0.1047 0.1743 0.4139 1\n O O27 1 0.0894 0.6887 0.0855 1\n O O28 1 0.9016 0.8361 0.5580 1\n O O29 1 0.6819 0.0176 0.7170 1\n O O30 1 0.2888 0.4488 0.2660 1\n O O31 1 0.2615 0.9468 0.2349 1\n O O32 1 0.8293 0.5738 0.7056 1\n O O33 1 0.0116 0.7296 0.9031 1\n O O34 1 0.9789 0.7708 0.3910 1\n O O35 1 0.9397 0.2936 0.1219 1\n O O36 1 0.0778 0.2270 0.5889 1\n O O37 1 0.5269 0.8003 0.8206 1\n O O38 1 0.4656 0.6884 0.3340 1\n O O39 1 0.4383 0.1916 0.1732 1\n O O40 1 0.6055 0.3167 0.6858 1\n", "output": "data_image0\n_chemical_formula_structural MgMn8S8O24\n_chemical_formula_sum \"Mg1 Mn8 S8 O24\"\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4021 0.2771 0.8693 1.0000\n Mn Mn1 1.0000 0.3247 0.6150 0.9136 1.0000\n Mn Mn2 1.0000 0.6625 0.8982 0.4126 1.0000\n Mn Mn3 1.0000 0.7220 0.0627 0.1088 1.0000\n Mn Mn4 1.0000 0.3833 0.1037 0.5820 1.0000\n Mn Mn5 1.0000 0.0780 0.7937 0.2533 1.0000\n Mn Mn6 1.0000 0.9520 0.2289 0.7434 1.0000\n Mn Mn7 1.0000 0.8768 0.8058 0.7320 1.0000\n Mn Mn8 1.0000 0.1049 0.6919 0.2509 1.0000\n S S1 1.0000 0.5632 0.4850 0.6888 1.0000\n S S2 1.0000 0.4957 0.0251 0.1797 1.0000\n S S3 1.0000 0.5267 0.5251 0.3274 1.0000\n S S4 1.0000 0.4733 0.9625 0.7960 1.0000\n S S5 1.0000 0.0957 0.7632 0.5034 1.0000\n S S6 1.0000 0.8988 0.7491 0.0085 1.0000\n S S7 1.0000 0.9389 0.2491 0.4807 1.0000\n S S8 1.0000 0.9976 0.3504 0.0081 1.0000\n O O1 1.0000 0.7183 0.0269 0.2631 1.0000\n O O2 1.0000 0.4454 0.4844 0.7965 1.0000\n O O3 1.0000 0.2363 0.9442 0.7215 1.0000\n O O4 1.0000 0.7332 0.5405 0.2454 1.0000\n O O5 1.0000 0.7821 0.6985 0.9882 1.0000\n O O6 1.0000 0.6889 0.1335 0.4820 1.0000\n O O7 1.0000 0.6564 0.6231 0.0144 1.0000\n O O8 1.0000 0.3370 0.8882 0.5044 1.0000\n O O9 1.0000 0.9247 0.0379 0.9540 1.0000\n O O10 1.0000 0.1047 0.1743 0.4139 1.0000\n O O11 1.0000 0.0894 0.6887 0.0855 1.0000\n O O12 1.0000 0.9016 0.8361 0.5580 1.0000\n O O13 1.0000 0.6819 0.0176 0.7170 1.0000\n O O14 1.0000 0.6451 0.8307 0.2660 1.0000\n O O15 1.0000 0.2615 0.9468 0.2349 1.0000\n O O16 1.0000 0.8293 0.5738 0.7056 1.0000\n O O17 1.0000 0.0116 0.7296 0.9031 1.0000\n O O18 1.0000 0.9789 0.7708 0.3910 1.0000\n O O19 1.0000 0.9397 0.2936 0.1219 1.0000\n O O20 1.0000 0.0778 0.2270 0.5889 1.0000\n O O21 1.0000 0.5269 0.8003 0.8206 1.0000\n O O22 1.0000 0.4656 0.6884 0.3340 1.0000\n O O23 1.0000 0.0822 0.0105 0.1732 1.0000\n O O24 1.0000 0.6055 0.3167 0.6858 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d5af5f75-a765-4ec4-a1e4-9a3ac8fd8baf", "mp_id": "mp-1234032", "action_prompt": "Rotate all surrounding atoms within 3.2833 angstrom of the center atom at index 2 by 200.8428 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 275.8708\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0036 0.4969 0.2488 1\n Fe Fe1 1 0.0027 0.9956 0.0059 1\n Fe Fe2 1 0.9977 0.9959 0.2528 1\n Fe Fe3 1 0.0335 0.0206 0.5047 1\n Fe Fe4 1 0.0005 0.9882 0.7478 1\n Fe Fe5 1 0.5013 0.4969 0.1207 1\n Fe Fe6 1 0.4966 0.4864 0.6351 1\n Fe Fe7 1 0.4665 0.5240 0.8768 1\n Fe Fe8 1 0.5022 0.4908 0.3779 1\n O O9 1 0.1581 0.7780 0.1360 1\n O O10 1 0.1989 0.8011 0.6255 1\n O O11 1 0.1696 0.8131 0.8786 1\n O O12 1 0.1646 0.7781 0.3681 1\n O O13 1 0.3110 0.3073 0.0020 1\n O O14 1 0.3399 0.2860 0.2460 1\n O O15 1 0.3362 0.3044 0.5035 1\n O O16 1 0.2993 0.3075 0.7602 1\n O O17 1 0.6717 0.6974 0.0020 1\n O O18 1 0.6653 0.7059 0.2483 1\n O O19 1 0.6797 0.6893 0.7569 1\n O O20 1 0.8399 0.2156 0.1349 1\n O O21 1 0.8500 0.2239 0.3686 1\n O O22 1 0.8165 0.1919 0.6282 1\n F F23 1 0.6960 0.7097 0.5009 1\n F F24 1 0.7987 0.1956 0.8810 1\n", "output": "data_image0\n_chemical_formula_structural MgFe8O14F2\n_chemical_formula_sum \"Mg1 Fe8 O14 F2\"\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7516 0.8130 0.2488 1.0000\n Fe Fe1 1.0000 0.9234 0.3414 0.0059 1.0000\n Fe Fe2 1.0000 0.9977 0.9959 0.2528 1.0000\n Fe Fe3 1.0000 0.5610 0.2537 0.5047 1.0000\n Fe Fe4 1.0000 0.0005 0.9882 0.7478 1.0000\n Fe Fe5 1.0000 0.5013 0.4969 0.1207 1.0000\n Fe Fe6 1.0000 0.4966 0.4864 0.6351 1.0000\n Fe Fe7 1.0000 0.4665 0.5240 0.8768 1.0000\n Fe Fe8 1.0000 0.5022 0.4908 0.3779 1.0000\n O O1 1.0000 0.7038 0.4930 0.1360 1.0000\n O O2 1.0000 0.1989 0.8011 0.6255 1.0000\n O O3 1.0000 0.1696 0.8131 0.8786 1.0000\n O O4 1.0000 0.7045 0.4977 0.3681 1.0000\n O O5 1.0000 0.3110 0.3073 0.0020 1.0000\n O O6 1.0000 0.3608 0.8901 0.2460 1.0000\n O O7 1.0000 0.3362 0.3044 0.5035 1.0000\n O O8 1.0000 0.2993 0.3075 0.7602 1.0000\n O O9 1.0000 0.6717 0.6974 0.0020 1.0000\n O O10 1.0000 0.2057 0.3837 0.2483 1.0000\n O O11 1.0000 0.6797 0.6893 0.7569 1.0000\n O O12 1.0000 0.8635 0.7751 0.1349 1.0000\n O O13 1.0000 0.8639 0.7708 0.3686 1.0000\n O O14 1.0000 0.8165 0.1919 0.6282 1.0000\n F F1 1.0000 0.6960 0.7097 0.5009 1.0000\n F F2 1.0000 0.7987 0.1956 0.8810 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4f8806cc-6669-4deb-a9e2-7344eccb4ebd", "mp_id": "mp-1234239", "action_prompt": "Rotate all surrounding atoms within 2.3214 angstrom of the center atom at index 17 by 77.3431 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe3Co2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe3Co2Sb(PO4)6\n_chemical_formula_sum 'Mg1 Fe3 Co2 Sb1 P6 O24'\n_cell_volume 477.8754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2305 0.2572 0.2556 1\n Fe Fe1 1 0.0592 0.6472 0.6471 1\n Fe Fe2 1 0.4493 0.8488 0.8503 1\n Fe Fe3 1 0.8774 0.3740 0.3749 1\n Co Co4 1 0.0434 0.9909 0.9835 1\n Co Co5 1 0.4790 0.5076 0.5094 1\n Sb Sb6 1 0.6200 0.1263 0.1263 1\n P P7 1 0.2457 0.2530 0.5535 1\n P P8 1 0.2445 0.9477 0.2530 1\n P P9 1 0.2442 0.5557 0.9480 1\n P P10 1 0.7518 0.4651 0.0370 1\n P P11 1 0.7494 0.0377 0.7465 1\n P P12 1 0.7478 0.7462 0.4674 1\n O O13 1 0.0770 0.1155 0.3003 1\n O O14 1 0.0766 0.5080 0.1154 1\n O O15 1 0.0769 0.3017 0.5054 1\n O O16 1 0.2439 0.0861 0.7412 1\n O O17 1 0.4123 0.2057 0.3796 1\n O O18 1 0.2629 0.4132 0.5687 1\n O O19 1 0.2424 0.9278 0.0867 1\n O O20 1 0.2612 0.7564 0.4139 1\n O O21 1 0.5836 0.5927 0.9717 1\n O O22 1 0.2596 0.5704 0.7569 1\n O O23 1 0.8052 0.2553 0.0425 1\n O O24 1 0.5818 0.9723 0.8518 1\n O O25 1 0.4129 0.0020 0.2053 1\n O O26 1 0.2445 0.7427 0.9277 1\n O O27 1 0.7020 0.4530 0.2378 1\n O O28 1 0.4119 0.3794 0.0022 1\n O O29 1 0.6981 0.2399 0.6080 1\n O O30 1 0.8043 0.0425 0.8970 1\n O O31 1 0.6957 0.6070 0.4562 1\n O O32 1 0.5813 0.8512 0.5945 1\n O O33 1 0.8015 0.8959 0.2584 1\n O O34 1 0.9229 0.6593 0.5169 1\n O O35 1 0.9259 0.5143 0.8989 1\n O O36 1 0.9232 0.9004 0.6603 1\n", "output": "data_image0\n_chemical_formula_structural MgFe3Co2SbP6O24\n_chemical_formula_sum \"Mg1 Fe3 Co2 Sb1 P6 O24\"\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1448 0.3278 0.3619 1.0000\n Fe Fe1 1.0000 0.0592 0.6472 0.6471 1.0000\n Fe Fe2 1.0000 0.4493 0.8488 0.8503 1.0000\n Fe Fe3 1.0000 0.8774 0.3740 0.3749 1.0000\n Co Co1 1.0000 0.0434 0.9909 0.9835 1.0000\n Co Co2 1.0000 0.4790 0.5076 0.5094 1.0000\n Sb Sb1 1.0000 0.4355 0.4801 0.1523 1.0000\n P P1 1.0000 0.3721 0.0182 0.5282 1.0000\n P P2 1.0000 0.2445 0.9477 0.2530 1.0000\n P P3 1.0000 0.2442 0.5557 0.9480 1.0000\n P P4 1.0000 0.7518 0.4651 0.0370 1.0000\n P P5 1.0000 0.7494 0.0377 0.7465 1.0000\n P P6 1.0000 0.7478 0.7462 0.4674 1.0000\n O O1 1.0000 0.0770 0.1155 0.3003 1.0000\n O O2 1.0000 0.0766 0.5080 0.1154 1.0000\n O O3 1.0000 0.0769 0.3017 0.5054 1.0000\n O O4 1.0000 0.2439 0.0861 0.7412 1.0000\n O O5 1.0000 0.4123 0.2057 0.3796 1.0000\n O O6 1.0000 0.2629 0.4132 0.5687 1.0000\n O O7 1.0000 0.2424 0.9278 0.0867 1.0000\n O O8 1.0000 0.2612 0.7564 0.4139 1.0000\n O O9 1.0000 0.5836 0.5927 0.9717 1.0000\n O O10 1.0000 0.2596 0.5704 0.7569 1.0000\n O O11 1.0000 0.8052 0.2553 0.0425 1.0000\n O O12 1.0000 0.5818 0.9723 0.8518 1.0000\n O O13 1.0000 0.4129 0.0020 0.2053 1.0000\n O O14 1.0000 0.2445 0.7427 0.9277 1.0000\n O O15 1.0000 0.7020 0.4530 0.2378 1.0000\n O O16 1.0000 0.4119 0.3794 0.0022 1.0000\n O O17 1.0000 0.6981 0.2399 0.6080 1.0000\n O O18 1.0000 0.8043 0.0425 0.8970 1.0000\n O O19 1.0000 0.6957 0.6070 0.4562 1.0000\n O O20 1.0000 0.5813 0.8512 0.5945 1.0000\n O O21 1.0000 0.8015 0.8959 0.2584 1.0000\n O O22 1.0000 0.9229 0.6593 0.5169 1.0000\n O O23 1.0000 0.9259 0.5143 0.8989 1.0000\n O O24 1.0000 0.9232 0.9004 0.6603 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "840da912-c843-4093-9ca0-dc60de9e0a52", "mp_id": "mp-12343", "action_prompt": "Rotate all surrounding atoms within 3.5284 angstrom of the center atom at index 3 by 275.0086 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsSmZnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmZnTe3\n_chemical_formula_sum 'Cs2 Sm2 Zn2 Te6'\n_cell_volume 464.6821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7471 0.4941 0.7500 1\n Cs Cs1 1 0.2529 0.5059 0.2500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n Sm Sm3 1 0.0000 0.0000 0.5000 1\n Zn Zn4 1 0.4649 0.9297 0.7500 1\n Zn Zn5 1 0.5351 0.0703 0.2500 1\n Te Te6 1 0.3802 0.7603 0.5630 1\n Te Te7 1 0.6198 0.2397 0.4370 1\n Te Te8 1 0.9394 0.8788 0.2500 1\n Te Te9 1 0.0606 0.1212 0.7500 1\n Te Te10 1 0.3802 0.7603 0.9370 1\n Te Te11 1 0.6198 0.2397 0.0630 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Sm2Zn2Te6\n_chemical_formula_sum \"Cs2 Sm2 Zn2 Te6\"\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7471 0.4941 0.7500 1.0000\n Cs Cs2 1.0000 0.2529 0.5059 0.2500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sm Sm2 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn1 1.0000 0.4649 0.9297 0.7500 1.0000\n Zn Zn2 1.0000 0.5351 0.0703 0.2500 1.0000\n Te Te1 1.0000 0.4949 0.0664 0.5630 1.0000\n Te Te2 1.0000 0.3858 0.7628 0.4370 1.0000\n Te Te3 1.0000 0.6424 0.8186 0.2500 1.0000\n Te Te4 1.0000 0.2384 0.0106 0.7500 1.0000\n Te Te5 1.0000 0.3802 0.7603 0.9370 1.0000\n Te Te6 1.0000 0.6198 0.2397 0.0630 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9bcc164d-8612-4f19-8f9e-d79cacc686e6", "mp_id": "mp-1234325", "action_prompt": "Rotate all surrounding atoms within 2.2626 angstrom of the center atom at index 4 by 244.3144 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaV4(NiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4(NiO6)2\n_chemical_formula_sum 'Ca1 V4 Ni2 O12'\n_cell_volume 282.5056\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5479 0.5480 0.2509 1\n V V1 1 0.1844 0.6490 0.6591 1\n V V2 1 0.3733 0.8852 0.1243 1\n V V3 1 0.6490 0.1836 0.8412 1\n V V4 1 0.8849 0.3734 0.3754 1\n Ni Ni5 1 0.0753 0.0754 0.7499 1\n Ni Ni6 1 0.9153 0.9154 0.2500 1\n O O7 1 0.0419 0.8231 0.6186 1\n O O8 1 0.0680 0.4152 0.6872 1\n O O9 1 0.1635 0.9841 0.1107 1\n O O10 1 0.3222 0.6796 0.4254 1\n O O11 1 0.4150 0.0680 0.8125 1\n O O12 1 0.3323 0.6698 0.9448 1\n O O13 1 0.6797 0.3224 0.0740 1\n O O14 1 0.6156 0.8861 0.2438 1\n O O15 1 0.6698 0.3309 0.5551 1\n O O16 1 0.8230 0.0409 0.8815 1\n O O17 1 0.8845 0.6159 0.2568 1\n O O18 1 0.9845 0.1639 0.3888 1\n", "output": "data_image0\n_chemical_formula_structural CaV4Ni2O12\n_chemical_formula_sum \"Ca1 V4 Ni2 O12\"\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5479 0.5480 0.2509 1.0000\n V V1 1.0000 0.1844 0.6490 0.6591 1.0000\n V V2 1.0000 0.3733 0.8852 0.1243 1.0000\n V V3 1.0000 0.6490 0.1836 0.8412 1.0000\n V V4 1.0000 0.8849 0.3734 0.3754 1.0000\n Ni Ni1 1.0000 0.0753 0.0754 0.7499 1.0000\n Ni Ni2 1.0000 0.9153 0.9154 0.2500 1.0000\n O O1 1.0000 0.0419 0.8231 0.6186 1.0000\n O O2 1.0000 0.9268 0.5884 0.1955 1.0000\n O O3 1.0000 0.1635 0.9841 0.1107 1.0000\n O O4 1.0000 0.3222 0.6796 0.4254 1.0000\n O O5 1.0000 0.4150 0.0680 0.8125 1.0000\n O O6 1.0000 0.3323 0.6698 0.9448 1.0000\n O O7 1.0000 0.1340 0.2940 0.3185 1.0000\n O O8 1.0000 0.6156 0.8861 0.2438 1.0000\n O O9 1.0000 0.8193 0.3934 0.0175 1.0000\n O O10 1.0000 0.8230 0.0409 0.8815 1.0000\n O O11 1.0000 0.0174 0.5998 0.3959 1.0000\n O O12 1.0000 0.8005 0.1475 0.5307 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "64d7fd47-c856-4325-aac2-fbd4b74461bf", "mp_id": "mp-1234413", "action_prompt": "Rotate all surrounding atoms within 2.2808 angstrom of the center atom at index 12 by 223.3019 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 266.2505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8149 0.1069 0.6175 1\n Fe Fe1 1 0.6792 0.3799 0.3895 1\n Fe Fe2 1 0.5026 0.9823 0.9725 1\n Fe Fe3 1 0.2414 0.2477 0.5221 1\n Fe Fe4 1 0.7491 0.7514 0.4696 1\n Fe Fe5 1 0.4974 0.4949 0.9486 1\n Fe Fe6 1 0.9898 0.9855 0.0593 1\n Fe Fe7 1 0.2516 0.7432 0.5119 1\n Fe Fe8 1 0.0312 0.4809 0.0506 1\n O O9 1 0.9494 0.1865 0.3908 1\n O O10 1 0.9835 0.2276 0.9407 1\n O O11 1 0.5372 0.2473 0.0774 1\n O O12 1 0.3238 0.0076 0.6561 1\n O O13 1 0.5544 0.3104 0.6200 1\n O O14 1 0.7789 0.5272 0.1721 1\n O O15 1 0.7307 0.9426 0.8091 1\n O O16 1 0.2255 0.4327 0.8455 1\n O O17 1 0.4937 0.6335 0.3520 1\n O O18 1 0.6725 0.9349 0.2795 1\n O O19 1 0.1877 0.4782 0.3845 1\n O O20 1 0.4260 0.7272 0.8363 1\n O O21 1 0.0766 0.7552 0.1817 1\n O O22 1 0.0162 0.8456 0.6576 1\n F F23 1 0.8326 0.5515 0.6953 1\n F F24 1 0.2781 0.0472 0.1909 1\n", "output": "data_image0\n_chemical_formula_structural MgFe8O14F2\n_chemical_formula_sum \"Mg1 Fe8 O14 F2\"\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8149 0.1069 0.6175 1.0000\n Fe Fe1 1.0000 0.6792 0.3799 0.3895 1.0000\n Fe Fe2 1.0000 0.9754 0.8066 0.1337 1.0000\n Fe Fe3 1.0000 0.2167 0.2968 0.7568 1.0000\n Fe Fe4 1.0000 0.7491 0.7514 0.4696 1.0000\n Fe Fe5 1.0000 0.4974 0.4949 0.9486 1.0000\n Fe Fe6 1.0000 0.9898 0.9855 0.0593 1.0000\n Fe Fe7 1.0000 0.0035 0.7736 0.6568 1.0000\n Fe Fe8 1.0000 0.0312 0.4809 0.0506 1.0000\n O O1 1.0000 0.9494 0.1865 0.3908 1.0000\n O O2 1.0000 0.9835 0.2276 0.9407 1.0000\n O O3 1.0000 0.5372 0.2473 0.0774 1.0000\n O O4 1.0000 0.3238 0.0076 0.6561 1.0000\n O O5 1.0000 0.5544 0.3104 0.6200 1.0000\n O O6 1.0000 0.7789 0.5272 0.1721 1.0000\n O O7 1.0000 0.7307 0.9426 0.8091 1.0000\n O O8 1.0000 0.2255 0.4327 0.8455 1.0000\n O O9 1.0000 0.4937 0.6335 0.3520 1.0000\n O O10 1.0000 0.6725 0.9349 0.2795 1.0000\n O O11 1.0000 0.1877 0.4782 0.3845 1.0000\n O O12 1.0000 0.4260 0.7272 0.8363 1.0000\n O O13 1.0000 0.0766 0.7552 0.1817 1.0000\n O O14 1.0000 0.0162 0.8456 0.6576 1.0000\n F F1 1.0000 0.8326 0.5515 0.6953 1.0000\n F F2 1.0000 0.2781 0.0472 0.1909 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cc45cd45-7885-4cbf-9218-1ea2dbdc5f21", "mp_id": "mp-1234620", "action_prompt": "Rotate all surrounding atoms within 3.8413 angstrom of the center atom at index 20 by 225.1763 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe10(O4F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe10(O4F)4\n_chemical_formula_sum 'Mg1 Fe10 O16 F4'\n_cell_volume 343.4019\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9883 0.2975 0.1023 1\n Fe Fe1 1 0.5142 0.9879 0.4908 1\n Fe Fe2 1 0.4688 0.4147 0.2865 1\n Fe Fe3 1 0.4848 0.1975 0.8891 1\n Fe Fe4 1 0.5052 0.6103 0.6823 1\n Fe Fe5 1 0.5281 0.8005 0.0846 1\n Fe Fe6 1 0.9468 0.4055 0.7427 1\n Fe Fe7 1 0.0049 0.8033 0.6039 1\n Fe Fe8 1 0.0359 0.1806 0.4523 1\n Fe Fe9 1 0.9717 0.5938 0.2056 1\n Fe Fe10 1 0.0330 0.9955 0.0157 1\n O O11 1 0.8331 0.2538 0.7537 1\n O O12 1 0.8361 0.8639 0.9243 1\n O O13 1 0.8144 0.6674 0.5153 1\n O O14 1 0.8395 0.0474 0.3298 1\n O O15 1 0.8229 0.4471 0.1064 1\n O O16 1 0.6561 0.4688 0.6058 1\n O O17 1 0.6745 0.6587 0.0076 1\n O O18 1 0.6868 0.8517 0.4123 1\n O O19 1 0.3281 0.3392 0.9654 1\n O O20 1 0.3267 0.7435 0.7784 1\n O O21 1 0.3502 0.1275 0.5736 1\n O O22 1 0.3380 0.9317 0.1726 1\n O O23 1 0.2963 0.5520 0.3819 1\n O O24 1 0.1653 0.1435 0.0863 1\n O O25 1 0.1965 0.9414 0.6878 1\n O O26 1 0.1460 0.3335 0.4446 1\n F F27 1 0.6916 0.0556 0.8360 1\n F F28 1 0.6534 0.2531 0.2389 1\n F F29 1 0.1659 0.5430 0.8688 1\n F F30 1 0.1828 0.7401 0.2665 1\n", "output": "data_image0\n_chemical_formula_structural MgFe10O16F4\n_chemical_formula_sum \"Mg1 Fe10 O16 F4\"\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9883 0.2975 0.1023 1.0000\n Fe Fe1 1.0000 0.5142 0.9879 0.4908 1.0000\n Fe Fe2 1.0000 0.4688 0.4147 0.2865 1.0000\n Fe Fe3 1.0000 0.4848 0.1975 0.8891 1.0000\n Fe Fe4 1.0000 0.1219 0.6153 0.7306 1.0000\n Fe Fe5 1.0000 0.6494 0.9110 0.1496 1.0000\n Fe Fe6 1.0000 0.9468 0.4055 0.7427 1.0000\n Fe Fe7 1.0000 0.4163 0.8560 0.1114 1.0000\n Fe Fe8 1.0000 0.0359 0.1806 0.4523 1.0000\n Fe Fe9 1.0000 0.4268 0.6528 0.7741 1.0000\n Fe Fe10 1.0000 0.9476 0.1516 0.5204 1.0000\n O O1 1.0000 0.8331 0.2538 0.7537 1.0000\n O O2 1.0000 0.0938 0.8042 0.3487 1.0000\n O O3 1.0000 0.7805 0.6818 0.6535 1.0000\n O O4 1.0000 0.8395 0.0474 0.3298 1.0000\n O O5 1.0000 0.8229 0.4471 0.1064 1.0000\n O O6 1.0000 0.9511 0.4772 0.6862 1.0000\n O O7 1.0000 0.4812 0.7729 0.1085 1.0000\n O O8 1.0000 0.7974 0.8932 0.8128 1.0000\n O O9 1.0000 0.3281 0.3392 0.9654 1.0000\n O O10 1.0000 0.3267 0.7435 0.7784 1.0000\n O O11 1.0000 0.3502 0.1275 0.5736 1.0000\n O O12 1.0000 0.8559 0.0394 0.2106 1.0000\n O O13 1.0000 0.0295 0.6244 0.0797 1.0000\n O O14 1.0000 0.1653 0.1435 0.0863 1.0000\n O O15 1.0000 0.3558 0.9665 0.9306 1.0000\n O O16 1.0000 0.1460 0.3335 0.4446 1.0000\n F F1 1.0000 0.6916 0.0556 0.8360 1.0000\n F F2 1.0000 0.6534 0.2531 0.2389 1.0000\n F F3 1.0000 0.4988 0.5372 0.8127 1.0000\n F F4 1.0000 0.0272 0.8410 0.2390 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "af29e042-ab2e-4673-8252-e266df1292f9", "mp_id": "mp-1234667", "action_prompt": "Rotate all surrounding atoms within 3.9185 angstrom of the center atom at index 18 by 111.3654 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV12(BO5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV12(BO5)4\n_chemical_formula_sum 'Mg1 V12 B4 O20'\n_cell_volume 400.6859\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.4966 0.8616 1\n V V1 1 0.5000 0.0060 0.2254 1\n V V2 1 0.5000 0.9952 0.7744 1\n V V3 1 0.5000 0.4928 0.6959 1\n V V4 1 0.5000 0.5074 0.2814 1\n V V5 1 0.5000 0.0011 0.4984 1\n V V6 1 0.5000 0.4878 0.0311 1\n V V7 1 0.0000 0.2462 0.3888 1\n V V8 1 0.0000 0.7597 0.6036 1\n V V9 1 1.0000 0.2322 0.8908 1\n V V10 1 1.0000 0.7515 0.1173 1\n V V11 1 1.0000 0.9929 0.0052 1\n V V12 1 0.0000 0.5024 0.4909 1\n B B13 1 1.0000 0.2717 0.1461 1\n B B14 1 0.0000 0.7350 0.8589 1\n B B15 1 0.0000 0.2203 0.6383 1\n B B16 1 1.0000 0.7792 0.3586 1\n O O17 1 1.0000 0.3431 0.0493 1\n O O18 1 0.0000 0.6577 0.9524 1\n O O19 1 0.0000 0.1533 0.5440 1\n O O20 1 0.0000 0.8499 0.4528 1\n O O21 1 1.0000 0.1296 0.1448 1\n O O22 1 0.0000 0.8736 0.8573 1\n O O23 1 0.0000 0.3678 0.6392 1\n O O24 1 1.0000 0.6343 0.3557 1\n O O25 1 0.5000 0.1196 0.3626 1\n O O26 1 0.5000 0.8857 0.6363 1\n O O27 1 0.5000 0.3887 0.8584 1\n O O28 1 0.5000 0.6208 0.1459 1\n O O29 1 1.0000 0.3495 0.2363 1\n O O30 1 0.0000 0.6516 0.7658 1\n O O31 1 0.0000 0.1498 0.7318 1\n O O32 1 1.0000 0.8532 0.2665 1\n O O33 1 0.5000 0.3928 0.4205 1\n O O34 1 0.5000 0.6092 0.5677 1\n O O35 1 0.5000 0.0982 0.9240 1\n O O36 1 0.5000 0.8937 0.0814 1\n", "output": "data_image0\n_chemical_formula_structural MgV12B4O20\n_chemical_formula_sum \"Mg1 V12 B4 O20\"\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.6051 0.0971 1.0000\n V V1 1.0000 0.5000 0.0060 0.2254 1.0000\n V V2 1.0000 0.5000 0.9952 0.7744 1.0000\n V V3 1.0000 0.5000 0.4928 0.6959 1.0000\n V V4 1.0000 0.5000 0.5074 0.2814 1.0000\n V V5 1.0000 0.5000 0.0011 0.4984 1.0000\n V V6 1.0000 0.5000 0.5768 0.3984 1.0000\n V V7 1.0000 9e-08 0.2462 0.3888 1.0000\n V V8 1.0000 0.0000 0.7597 0.6036 1.0000\n V V9 1.0000 1.0000 0.2322 0.8908 1.0000\n V V10 1.0000 1.0000 0.5854 0.1836 1.0000\n V V11 1.0000 1.0000 0.3561 0.0549 1.0000\n V V12 1.0000 0.0000 0.5024 0.4909 1.0000\n B B1 1.0000 1.0000 0.2717 0.1461 1.0000\n B B2 1.0000 0.0000 0.5127 0.9316 1.0000\n B B3 1.0000 0.0000 0.2203 0.6383 1.0000\n B B4 1.0000 1.0000 0.7792 0.3586 1.0000\n O O1 1.0000 1.0000 0.6535 0.4929 1.0000\n O O2 1.0000 3e-08 0.6577 0.9524 1.0000\n O O3 1.0000 0.0000 0.1533 0.5440 1.0000\n O O4 1.0000 0.0000 0.8499 0.4528 1.0000\n O O5 1.0000 1.0000 0.1296 0.1448 1.0000\n O O6 1.0000 0.0000 0.4590 0.8354 1.0000\n O O7 1.0000 0.0000 0.3678 0.6392 1.0000\n O O8 1.0000 1.0000 0.6343 0.3557 1.0000\n O O9 1.0000 0.5000 0.1196 0.3626 1.0000\n O O10 1.0000 0.5000 0.8857 0.6363 1.0000\n O O11 1.0000 0.5000 0.6414 0.1736 1.0000\n O O12 1.0000 0.5000 0.6697 0.2647 1.0000\n O O13 1.0000 1.0000 0.3495 0.2363 1.0000\n O O14 1.0000 0.0000 0.4282 0.0230 1.0000\n O O15 1.0000 0.0000 0.1498 0.7318 1.0000\n O O16 1.0000 1.0000 0.8532 0.2665 1.0000\n O O17 1.0000 0.5000 0.3928 0.4205 1.0000\n O O18 1.0000 0.5000 0.6092 0.5677 1.0000\n O O19 1.0000 0.5000 0.0982 0.9240 1.0000\n O O20 1.0000 0.5000 0.4877 0.0971 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b98b0132-2bbc-4205-9bae-486d1d00604c", "mp_id": "mp-1234741", "action_prompt": "Rotate all surrounding atoms within 3.0187 angstrom of the center atom at index 8 by 177.0989 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgAs4(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4(PO4)4\n_chemical_formula_sum 'Mg1 As4 P4 O16'\n_cell_volume 381.9081\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.8908 0.0613 1\n As As1 1 0.2500 0.6569 0.6874 1\n As As2 1 0.7500 0.3245 0.2608 1\n As As3 1 0.7500 0.1784 0.7803 1\n As As4 1 0.2500 0.6747 0.2569 1\n P P5 1 0.2500 0.3049 0.6115 1\n P P6 1 0.7500 0.6833 0.4148 1\n P P7 1 0.7500 0.8363 0.8628 1\n P P8 1 0.2500 0.2019 0.0994 1\n O O9 1 0.2500 0.3638 0.4621 1\n O O10 1 0.7500 0.6194 0.5655 1\n O O11 1 0.7500 0.9148 0.0218 1\n O O12 1 0.2500 0.1054 0.9431 1\n O O13 1 0.2500 0.4527 0.7438 1\n O O14 1 0.7500 0.5439 0.2762 1\n O O15 1 0.7500 0.9555 0.7390 1\n O O16 1 0.2500 0.0865 0.2169 1\n O O17 1 0.0036 0.3194 0.1126 1\n O O18 1 0.4930 0.7310 0.8435 1\n O O19 1 0.9937 0.7876 0.3859 1\n O O20 1 0.4962 0.1983 0.6382 1\n O O21 1 0.0070 0.7310 0.8435 1\n O O22 1 0.4964 0.3194 0.1126 1\n O O23 1 0.0038 0.1983 0.6382 1\n O O24 1 0.5063 0.7876 0.3859 1\n", "output": "data_image0\n_chemical_formula_structural MgAs4P4O16\n_chemical_formula_sum \"Mg1 As4 P4 O16\"\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1919 0.5046 0.0613 1.0000\n As As1 1.0000 0.2500 0.6569 0.6874 1.0000\n As As2 1.0000 0.7500 0.3245 0.2608 1.0000\n As As3 1.0000 0.7500 0.1784 0.7803 1.0000\n As As4 1.0000 0.2500 0.6747 0.2569 1.0000\n P P1 1.0000 0.2500 0.3049 0.6115 1.0000\n P P2 1.0000 0.7500 0.6833 0.4148 1.0000\n P P3 1.0000 0.7500 0.8363 0.8628 1.0000\n P P4 1.0000 0.2500 0.2019 0.0994 1.0000\n O O1 1.0000 0.2500 0.3638 0.4621 1.0000\n O O2 1.0000 0.7500 0.6194 0.5655 1.0000\n O O3 1.0000 0.7500 0.9148 0.0218 1.0000\n O O4 1.0000 0.2667 0.5049 0.9431 1.0000\n O O5 1.0000 0.2500 0.4527 0.7438 1.0000\n O O6 1.0000 0.7500 0.5439 0.2762 1.0000\n O O7 1.0000 0.7500 0.9555 0.7390 1.0000\n O O8 1.0000 0.2609 0.3459 0.2169 1.0000\n O O9 1.0000 0.4863 0.0803 0.1126 1.0000\n O O10 1.0000 0.4930 0.7310 0.8435 1.0000\n O O11 1.0000 0.9937 0.7876 0.3859 1.0000\n O O12 1.0000 0.4962 0.1983 0.6382 1.0000\n O O13 1.0000 0.0070 0.7310 0.8435 1.0000\n O O14 1.0000 0.9943 0.0953 0.1126 1.0000\n O O15 1.0000 0.0038 0.1983 0.6382 1.0000\n O O16 1.0000 0.5063 0.7876 0.3859 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "05e7b7f8-5367-4c08-9a36-86f141127702", "mp_id": "mp-1235023", "action_prompt": "Rotate all surrounding atoms within 3.7661 angstrom of the center atom at index 9 by 283.8563 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZn2(FeO2)4\n_chemical_formula_sum 'Li1 Zn2 Fe4 O8'\n_cell_volume 157.8201\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0246 0.0246 0.4754 1\n Zn Zn1 1 0.0962 0.5617 0.6710 1\n Zn Zn2 1 0.5617 0.0962 0.6710 1\n Fe Fe3 1 0.9828 0.9828 0.0172 1\n Fe Fe4 1 0.2945 0.2945 0.2055 1\n Fe Fe5 1 0.6228 0.6228 0.1484 1\n Fe Fe6 1 0.6228 0.6228 0.6061 1\n O O7 1 0.3984 0.3984 0.3758 1\n O O8 1 0.3984 0.3984 0.8274 1\n O O9 1 0.4011 0.9075 0.3457 1\n O O10 1 0.9075 0.4011 0.3457 1\n O O11 1 0.3723 0.8516 0.8881 1\n O O12 1 0.8516 0.3723 0.8881 1\n O O13 1 0.8681 0.8681 0.4046 1\n O O14 1 0.8681 0.8681 0.8593 1\n", "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8\"\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4719 0.7668 0.3352 1.0000\n Zn Zn1 1.0000 0.5606 0.5123 0.8359 1.0000\n Zn Zn2 1.0000 0.9409 0.1241 0.5779 1.0000\n Fe Fe1 1.0000 0.4637 0.0782 0.6989 1.0000\n Fe Fe2 1.0000 0.3534 0.0805 0.9191 1.0000\n Fe Fe3 1.0000 0.4330 0.5693 0.3268 1.0000\n Fe Fe4 1.0000 0.8105 0.7502 0.1811 1.0000\n O O1 1.0000 0.5340 0.3097 0.6716 1.0000\n O O2 1.0000 0.9065 0.4882 0.5280 1.0000\n O O3 1.0000 0.4011 0.9075 0.3457 1.0000\n O O4 1.0000 0.8148 0.4853 0.0650 1.0000\n O O5 1.0000 0.8431 0.0446 0.2444 1.0000\n O O6 1.0000 0.8516 0.3723 0.8881 1.0000\n O O7 1.0000 0.7390 0.0527 0.7890 1.0000\n O O8 1.0000 0.1140 0.2324 0.6443 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c4bdb257-edf6-479d-83c9-dc038aaf8a17", "mp_id": "mp-1235295", "action_prompt": "Rotate all surrounding atoms within 1.8958 angstrom of the center atom at index 9 by 240.0798 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiVFe(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVFe(P2O7)2\n_chemical_formula_sum 'Li1 V1 Fe1 P4 O14'\n_cell_volume 269.3528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2764 0.1587 0.0685 1\n V V1 1 0.2130 0.5115 0.7239 1\n Fe Fe2 1 0.8019 0.9978 0.2804 1\n P P3 1 0.3836 0.1938 0.5008 1\n P P4 1 0.2475 0.7703 0.1070 1\n P P5 1 0.7736 0.2752 0.8861 1\n P P6 1 0.6076 0.6917 0.4949 1\n O O7 1 0.0571 0.3201 0.8490 1\n O O8 1 0.1738 0.6607 0.9213 1\n O O9 1 0.1520 0.0683 0.4722 1\n O O10 1 0.2692 0.3716 0.5195 1\n O O11 1 0.3916 0.6868 0.6142 1\n O O12 1 0.5846 0.4250 0.8952 1\n O O13 1 0.6072 0.1538 0.7116 1\n O O14 1 0.4438 0.6450 0.2691 1\n O O15 1 0.4188 0.9230 0.0858 1\n O O16 1 0.5381 0.1876 0.3404 1\n O O17 1 0.7216 0.8651 0.4917 1\n O O18 1 0.8344 0.5549 0.5584 1\n O O19 1 0.8534 0.1647 0.0706 1\n O O20 1 0.9841 0.8158 0.1672 1\n", "output": "data_image0\n_chemical_formula_structural LiVFeP4O14\n_chemical_formula_sum \"Li1 V1 Fe1 P4 O14\"\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2764 0.1587 0.0685 1.0000\n V V1 1.0000 0.2130 0.5115 0.7239 1.0000\n Fe Fe1 1.0000 0.8019 0.9978 0.2804 1.0000\n P P1 1.0000 0.4249 0.9843 0.5872 1.0000\n P P2 1.0000 0.2475 0.7703 0.1070 1.0000\n P P3 1.0000 0.7736 0.2752 0.8861 1.0000\n P P4 1.0000 0.6075 0.6917 0.4949 1.0000\n O O1 1.0000 0.0571 0.3201 0.8490 1.0000\n O O2 1.0000 0.1738 0.6607 0.9213 1.0000\n O O3 1.0000 0.1520 0.0683 0.4722 1.0000\n O O4 1.0000 0.2692 0.3716 0.5195 1.0000\n O O5 1.0000 0.3916 0.6868 0.6142 1.0000\n O O6 1.0000 0.5846 0.4250 0.8952 1.0000\n O O7 1.0000 0.6072 0.1538 0.7116 1.0000\n O O8 1.0000 0.4438 0.6450 0.2691 1.0000\n O O9 1.0000 0.4188 0.9230 0.0858 1.0000\n O O10 1.0000 0.5381 0.1876 0.3404 1.0000\n O O11 1.0000 0.7216 0.8651 0.4917 1.0000\n O O12 1.0000 0.8344 0.5549 0.5584 1.0000\n O O13 1.0000 0.8534 0.1647 0.0706 1.0000\n O O14 1.0000 0.9841 0.8158 0.1672 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a1c24dd1-0595-4dfe-84a0-f46c8b4bde84", "mp_id": "mp-1235548", "action_prompt": "Rotate all surrounding atoms within 3.9423 angstrom of the center atom at index 11 by 219.2455 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2LiNb2(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiNb2(TeO6)2\n_chemical_formula_sum 'Rb2 Li1 Nb2 Te2 O12'\n_cell_volume 293.3140\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6687 0.3344 0.4997 1\n Rb Rb1 1 0.3313 0.6656 0.5003 1\n Li Li2 1 0.0000 0.5000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.0000 1\n Nb Nb4 1 0.5000 0.0000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.5000 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n O O7 1 0.8614 0.9307 0.3240 1\n O O8 1 0.6379 0.3189 0.9283 1\n O O9 1 0.2538 0.9280 0.9208 1\n O O10 1 0.2457 0.3090 0.3164 1\n O O11 1 0.2538 0.3258 0.9208 1\n O O12 1 0.2457 0.9367 0.3164 1\n O O13 1 0.1386 0.0693 0.6760 1\n O O14 1 0.3621 0.6811 0.0717 1\n O O15 1 0.7462 0.0720 0.0792 1\n O O16 1 0.7543 0.6910 0.6836 1\n O O17 1 0.7462 0.6742 0.0792 1\n O O18 1 0.7543 0.0633 0.6836 1\n", "output": "data_image0\n_chemical_formula_structural Rb2LiNb2Te2O12\n_chemical_formula_sum \"Rb2 Li1 Nb2 Te2 O12\"\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6952 0.1361 0.0948 1.0000\n Rb Rb2 1.0000 0.9962 0.3403 0.4765 1.0000\n Li Li1 1.0000 0.1740 0.0058 0.4828 1.0000\n Nb Nb1 1.0000 0.3079 0.8792 0.8628 1.0000\n Nb Nb2 1.0000 0.9909 0.4425 0.6728 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.1249 0.3159 0.0528 1.0000\n O O1 1.0000 0.8326 0.5795 0.3778 1.0000\n O O2 1.0000 0.1547 0.4225 0.6176 1.0000\n O O3 1.0000 0.6356 0.8517 0.1497 1.0000\n O O4 1.0000 0.5953 0.8752 0.6182 1.0000\n O O5 1.0000 0.2538 0.3258 0.9208 1.0000\n O O6 1.0000 0.2457 0.9367 0.3164 1.0000\n O O7 1.0000 0.8588 0.8969 0.1934 1.0000\n O O8 1.0000 0.5368 0.0539 0.9536 1.0000\n O O9 1.0000 0.0558 0.6246 0.4216 1.0000\n O O10 1.0000 0.0961 0.6012 0.9530 1.0000\n O O11 1.0000 0.7462 0.6742 0.0792 1.0000\n O O12 1.0000 0.7543 0.0633 0.6836 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2cfb4adc-27ff-486d-b419-a27fb943305d", "mp_id": "mp-1235562", "action_prompt": "Rotate all surrounding atoms within 3.0939 angstrom of the center atom at index 1 by 174.7241 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2LiH2(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2LiH2(SeO3)2\n_chemical_formula_sum 'K2 Li1 H2 Se2 O6'\n_cell_volume 228.3039\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2744 0.6591 0.1734 1\n K K1 1 0.6777 0.3174 0.8938 1\n Li Li2 1 0.6827 0.0219 0.3111 1\n H H3 1 0.2217 0.0988 0.0041 1\n H H4 1 0.7550 0.7907 0.0170 1\n Se Se5 1 0.1701 0.2737 0.4193 1\n Se Se6 1 0.0284 0.8619 0.6713 1\n O O7 1 0.1781 0.1290 0.8720 1\n O O8 1 0.7298 0.7472 0.1253 1\n O O9 1 0.8529 0.2877 0.2933 1\n O O10 1 0.9873 0.7000 0.8037 1\n O O11 1 0.3180 0.1235 0.2484 1\n O O12 1 0.7364 0.9683 0.5745 1\n", "output": "data_image0\n_chemical_formula_structural K2LiH2Se2O6\n_chemical_formula_sum \"K2 Li1 H2 Se2 O6\"\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2744 0.6591 0.1734 1.0000\n K K2 1.0000 0.6777 0.3174 0.8938 1.0000\n Li Li1 1.0000 0.6827 0.0219 0.3111 1.0000\n H H1 1.0000 0.2217 0.0988 0.0041 1.0000\n H H2 1.0000 0.6249 0.9557 0.8313 1.0000\n Se Se1 1.0000 0.1701 0.2737 0.4193 1.0000\n Se Se2 1.0000 0.0284 0.8619 0.6713 1.0000\n O O1 1.0000 0.1559 0.5021 0.9003 1.0000\n O O2 1.0000 0.4955 0.9859 0.7167 1.0000\n O O3 1.0000 0.3712 0.4122 0.5062 1.0000\n O O4 1.0000 0.9873 0.7000 0.8037 1.0000\n O O5 1.0000 0.3180 0.1235 0.2484 1.0000\n O O6 1.0000 0.1581 0.7225 0.2755 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c09c1ec0-58d6-466c-a317-b520f3f76996", "mp_id": "mp-1235571", "action_prompt": "Rotate all surrounding atoms within 2.5210 angstrom of the center atom at index 9 by 269.0831 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li(SiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiO2)5\n_chemical_formula_sum 'Li1 Si5 O10'\n_cell_volume 314.4769\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Si Si1 1 0.2693 0.0000 0.1192 1\n Si Si2 1 0.0000 0.7307 0.8808 1\n Si Si3 1 0.0000 0.2693 0.8808 1\n Si Si4 1 0.7307 0.0000 0.1192 1\n Si Si5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1926 0.0000 0.3570 1\n O O7 1 0.0000 0.8074 0.6430 1\n O O8 1 0.0000 0.1926 0.6430 1\n O O9 1 0.8074 0.0000 0.3570 1\n O O10 1 0.1922 0.1922 0.0000 1\n O O11 1 0.1922 0.8078 0.0000 1\n O O12 1 0.8078 0.1922 0.0000 1\n O O13 1 0.8078 0.8078 0.0000 1\n O O14 1 0.5000 0.0000 0.1199 1\n O O15 1 0.0000 0.5000 0.8801 1\n", "output": "data_image0\n_chemical_formula_structural LiSi5O10\n_chemical_formula_sum \"Li1 Si5 O10\"\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.2693 0.0000 0.1192 1.0000\n Si Si2 1.0000 0.0000 0.7307 0.8808 1.0000\n Si Si3 1.0000 0.0000 0.2693 0.8808 1.0000\n Si Si4 1.0000 0.8087 0.9232 0.1192 1.0000\n Si Si5 1.0000 0.8204 0.1927 0.5000 1.0000\n O O1 1.0000 0.1926 0.0000 0.3570 1.0000\n O O2 1.0000 0.0000 0.8074 0.6430 1.0000\n O O3 1.0000 0.0000 0.1926 0.6430 1.0000\n O O4 1.0000 0.8074 0.0000 0.3570 1.0000\n O O5 1.0000 0.1922 0.1922 0.0000 1.0000\n O O6 1.0000 0.1922 0.8078 0.0000 1.0000\n O O7 1.0000 0.8078 0.1922 0.0000 1.0000\n O O8 1.0000 0.8078 0.8078 0.0000 1.0000\n O O9 1.0000 0.5000 0.0000 0.1199 1.0000\n O O10 1.0000 0.0000 0.5000 0.8801 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2c618925-51db-4c9e-8465-1618266d18f1", "mp_id": "mp-1235672", "action_prompt": "Rotate all surrounding atoms within 3.2347 angstrom of the center atom at index 4 by 263.3188 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaLiV2Ni3(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiV2Ni3(HO5)2\n_chemical_formula_sum 'Ba1 Li1 V2 Ni3 H2 O10'\n_cell_volume 221.5656\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0965 0.4698 0.4923 1\n Li Li1 1 0.5238 0.7940 0.6416 1\n V V2 1 0.5873 0.1066 0.7451 1\n V V3 1 0.4298 0.9102 0.2445 1\n Ni Ni4 1 0.0075 0.0207 0.9913 1\n Ni Ni5 1 0.0026 0.5054 0.0042 1\n Ni Ni6 1 0.5185 0.5008 0.9939 1\n H H7 1 0.1957 0.7651 0.7294 1\n H H8 1 0.7359 0.2235 0.2823 1\n O O9 1 0.2292 0.2460 0.8326 1\n O O10 1 0.7404 0.2610 0.7993 1\n O O11 1 0.7723 0.7797 0.1783 1\n O O12 1 0.2981 0.7787 0.1616 1\n O O13 1 0.7298 0.7340 0.8226 1\n O O14 1 0.2967 0.2626 0.1736 1\n O O15 1 0.3309 0.8041 0.4892 1\n O O16 1 0.5903 0.1337 0.5103 1\n O O17 1 0.2114 0.7337 0.8585 1\n O O18 1 0.7971 0.2829 0.1413 1\n", "output": "data_image0\n_chemical_formula_structural BaLiV2Ni3H2O10\n_chemical_formula_sum \"Ba1 Li1 V2 Ni3 H2 O10\"\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0965 0.4698 0.4923 1.0000\n Li Li1 1.0000 0.5238 0.7940 0.6416 1.0000\n V V1 1.0000 0.5873 0.1066 0.7451 1.0000\n V V2 1.0000 0.4298 0.9102 0.2445 1.0000\n Ni Ni1 1.0000 0.0075 0.0207 0.9913 1.0000\n Ni Ni2 1.0000 0.3903 0.1090 0.0042 1.0000\n Ni Ni3 1.0000 0.1132 0.8210 0.9939 1.0000\n H H1 1.0000 0.2812 0.5359 0.7294 1.0000\n H H2 1.0000 0.9510 0.8588 0.2823 1.0000\n O O1 1.0000 0.7508 0.3557 0.8326 1.0000\n O O2 1.0000 0.4183 0.9446 0.7993 1.0000\n O O3 1.0000 0.3927 0.1355 0.1783 1.0000\n O O4 1.0000 0.7312 0.5892 0.1616 1.0000\n O O5 1.0000 0.7298 0.7340 0.8225 1.0000\n O O6 1.0000 0.2967 0.2626 0.1736 1.0000\n O O7 1.0000 0.3309 0.8041 0.4892 1.0000\n O O8 1.0000 0.5903 0.1337 0.5103 1.0000\n O O9 1.0000 0.1847 0.5559 0.8585 1.0000\n O O10 1.0000 0.9749 0.9379 0.1413 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b240aee8-b291-4cd0-929a-3f4476a96590", "mp_id": "mp-1235780", "action_prompt": "Rotate all surrounding atoms within 3.1088 angstrom of the center atom at index 16 by 73.1055 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiLa4Ni3WO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4Ni3WO12\n_chemical_formula_sum 'Li1 La4 Ni3 W1 O12'\n_cell_volume 264.9914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.5000 0.2172 0.0000 1\n La La2 1 0.0000 0.7044 0.5000 1\n La La3 1 0.5000 0.7828 0.0000 1\n La La4 1 0.0000 0.2957 0.5000 1\n Ni Ni5 1 0.0000 0.0000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 0.5000 1\n Ni Ni7 1 0.0000 0.5000 0.0000 1\n W W8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.2407 0.0000 1\n O O10 1 0.5000 0.7630 0.5000 1\n O O11 1 0.2800 0.5000 0.2235 1\n O O12 1 0.7995 0.0000 0.6794 1\n O O13 1 0.2065 0.5000 0.7044 1\n O O14 1 0.6756 0.0000 0.1783 1\n O O15 1 0.0000 0.7593 0.0000 1\n O O16 1 0.5000 0.2370 0.5000 1\n O O17 1 0.7200 0.5000 0.7765 1\n O O18 1 0.2005 0.0000 0.3206 1\n O O19 1 0.7935 0.5000 0.2956 1\n O O20 1 0.3244 0.0000 0.8217 1\n", "output": "data_image0\n_chemical_formula_structural LiLa4Ni3WO12\n_chemical_formula_sum \"Li1 La4 Ni3 W1 O12\"\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.5010 0.5375 0.3251 1.0000\n La La2 1.0000 0.0000 0.7044 0.5000 1.0000\n La La3 1.0000 0.5000 0.7828 0.0000 1.0000\n La La4 1.0000 0.0003 0.2540 0.5877 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5012 0.3134 0.8931 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n W W1 1.0000 0.4989 0.1681 0.1458 1.0000\n O O1 1.0000 0.0000 0.2407 0.0000 1.0000\n O O2 1.0000 0.5000 0.7630 0.5000 1.0000\n O O3 1.0000 0.2818 0.4828 0.8128 1.0000\n O O4 1.0000 0.7980 0.0582 0.1980 1.0000\n O O5 1.0000 0.2073 0.1882 0.9525 1.0000\n O O6 1.0000 0.6752 0.3652 0.0523 1.0000\n O O7 1.0000 0.0000 0.7593 0.0000 1.0000\n O O8 1.0000 0.5000 0.2370 0.5000 1.0000\n O O9 1.0000 0.7206 0.1441 0.9735 1.0000\n O O10 1.0000 0.1998 0.2780 0.0937 1.0000\n O O11 1.0000 0.7951 0.4386 0.8337 1.0000\n O O12 1.0000 0.3227 0.9710 0.2393 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "353987a1-c436-43af-8d8c-bc47e49188bd", "mp_id": "mp-1236433", "action_prompt": "Rotate all surrounding atoms within 2.6774 angstrom of the center atom at index 0 by 236.0486 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2LiTa2(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2LiTa2(NO2)2\n_chemical_formula_sum 'Sr2 Li1 Ta2 N2 O4'\n_cell_volume 141.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.2001 0.7259 1\n Sr Sr1 1 0.5000 0.7742 0.3000 1\n Li Li2 1 0.5000 0.5600 0.9400 1\n Ta Ta3 1 0.0135 0.0117 0.0024 1\n Ta Ta4 1 0.9865 0.4982 0.4889 1\n N N5 1 0.0001 0.2560 0.2437 1\n N N6 1 0.9999 0.7559 0.7437 1\n O O7 1 0.0647 0.2866 0.7778 1\n O O8 1 0.5000 0.7821 0.7179 1\n O O9 1 0.9353 0.7220 0.2132 1\n O O10 1 0.5000 0.2210 0.2788 1\n", "output": "data_image0\n_chemical_formula_structural Sr2LiTa2N2O4\n_chemical_formula_sum \"Sr2 Li1 Ta2 N2 O4\"\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.2001 0.7259 1.0000\n Sr Sr2 1.0000 0.5000 0.7742 0.3000 1.0000\n Li Li1 1.0000 0.0868 0.5503 0.9098 1.0000\n Ta Ta1 1.0000 0.0135 0.0117 0.0024 1.0000\n Ta Ta2 1.0000 0.9865 0.4982 0.4889 1.0000\n N N1 1.0000 0.0001 0.2560 0.2437 1.0000\n N N2 1.0000 0.9999 0.7559 0.7437 1.0000\n O O1 1.0000 0.0647 0.2866 0.7778 1.0000\n O O2 1.0000 0.1740 0.8836 0.0339 1.0000\n O O3 1.0000 0.9353 0.7220 0.2132 1.0000\n O O4 1.0000 0.1773 0.3724 0.7503 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "23c52340-38a6-42e5-a0c9-5b0f874d10a0", "mp_id": "mp-1236543", "action_prompt": "Rotate all surrounding atoms within 3.3752 angstrom of the center atom at index 8 by 310.2639 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2LiMn2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2LiMn2O6\n_chemical_formula_sum 'Ba2 Li1 Mn2 O6'\n_cell_volume 159.9358\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6644 0.3288 0.2332 1\n Ba Ba1 1 0.3737 0.7474 0.6170 1\n Li Li2 1 0.2057 0.4116 0.9985 1\n Mn Mn3 1 0.0006 0.0012 0.5103 1\n Mn Mn4 1 0.9789 0.9578 0.0044 1\n O O5 1 0.8371 0.6742 0.7025 1\n O O6 1 0.1453 0.8402 0.2205 1\n O O7 1 0.6950 0.8402 0.2206 1\n O O8 1 0.2793 0.1320 0.8106 1\n O O9 1 0.1445 0.2890 0.2965 1\n O O10 1 0.8527 0.1320 0.8106 1\n", "output": "data_image0\n_chemical_formula_structural Ba2LiMn2O6\n_chemical_formula_sum \"Ba2 Li1 Mn2 O6\"\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.1800 0.3149 0.1811 1.0000\n Ba Ba2 1.0000 0.3576 0.8165 0.8762 1.0000\n Li Li1 1.0000 0.4201 0.4447 0.1228 1.0000\n Mn Mn1 1.0000 0.9201 0.0804 0.8073 1.0000\n Mn Mn2 1.0000 0.3563 0.9654 0.0331 1.0000\n O O1 1.0000 0.6362 0.6159 0.4843 1.0000\n O O2 1.0000 0.0197 0.0122 0.8656 1.0000\n O O3 1.0000 0.6950 0.8402 0.2206 1.0000\n O O4 1.0000 0.2793 0.1320 0.8106 1.0000\n O O5 1.0000 0.9348 0.3884 0.6690 1.0000\n O O6 1.0000 0.5815 0.9952 0.2979 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "acfc51e2-92f6-4391-ab09-0d80063ad846", "mp_id": "mp-1237278", "action_prompt": "Rotate all surrounding atoms within 2.6749 angstrom of the center atom at index 1 by 72.7827 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO2\n_chemical_formula_sum 'Zn4 O8'\n_cell_volume 129.6666\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.1623 0.9985 0.5964 1\n Zn Zn1 1 0.6623 0.5015 0.4036 1\n Zn Zn2 1 0.8377 0.4985 0.9036 1\n Zn Zn3 1 0.3377 0.0015 0.0964 1\n O O4 1 0.4008 0.4975 0.6205 1\n O O5 1 0.9008 0.0025 0.3795 1\n O O6 1 0.5992 0.9975 0.8795 1\n O O7 1 0.0992 0.5025 0.1205 1\n O O8 1 0.0856 0.0002 0.8709 1\n O O9 1 0.5856 0.4998 0.1291 1\n O O10 1 0.9144 0.5002 0.6291 1\n O O11 1 0.4144 0.9998 0.3709 1\n", "output": "data_image0\n_chemical_formula_structural Zn4O8\n_chemical_formula_sum \"Zn4 O8\"\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.1623 0.9985 0.5964 1.0000\n Zn Zn2 1.0000 0.6623 0.5015 0.4036 1.0000\n Zn Zn3 1.0000 0.8377 0.4985 0.9036 1.0000\n Zn Zn4 1.0000 0.3377 0.0015 0.0964 1.0000\n O O1 1.0000 0.4008 0.9921 0.4695 1.0000\n O O2 1.0000 0.9008 0.2990 0.5973 1.0000\n O O3 1.0000 0.5992 0.9975 0.8795 1.0000\n O O4 1.0000 0.0992 0.5025 0.1205 1.0000\n O O5 1.0000 0.0856 0.0002 0.8709 1.0000\n O O6 1.0000 0.5856 0.8786 0.3230 1.0000\n O O7 1.0000 0.9144 0.0123 0.4709 1.0000\n O O8 1.0000 0.4144 0.5748 0.1934 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5e144c90-9202-431c-88dd-02bcc2246808", "mp_id": "mp-1237483", "action_prompt": "Rotate all surrounding atoms within 3.7414 angstrom of the center atom at index 5 by 187.6298 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 556.5509\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2595 0.6163 0.2072 1\n Mg Mg1 1 0.6420 0.0973 0.9205 1\n Mg Mg2 1 0.6420 0.5973 0.4205 1\n Mg Mg3 1 0.0366 0.5098 0.6509 1\n Mg Mg4 1 0.4191 0.4908 0.8642 1\n Mg Mg5 1 0.4191 0.9908 0.3642 1\n Mg Mg6 1 0.2595 0.1163 0.7072 1\n Mg Mg7 1 0.0366 0.0098 0.1509 1\n Si Si8 1 0.3394 0.3036 0.2857 1\n Si Si9 1 0.9364 0.3704 0.0650 1\n Si Si10 1 0.3394 0.8036 0.7857 1\n Si Si11 1 0.7421 0.2367 0.5064 1\n Si Si12 1 0.7421 0.7367 0.0064 1\n Si Si13 1 0.9364 0.8704 0.5650 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Si6\n_chemical_formula_sum \"Mg8 Si6\"\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8812 0.7843 0.5126 1.0000\n Mg Mg2 1.0000 0.6420 0.0973 0.9205 1.0000\n Mg Mg3 1.0000 0.6420 0.5973 0.4205 1.0000\n Mg Mg4 1.0000 0.0366 0.5098 0.6509 1.0000\n Mg Mg5 1.0000 0.4191 0.4908 0.8642 1.0000\n Mg Mg6 1.0000 0.4191 0.9908 0.3642 1.0000\n Mg Mg7 1.0000 0.2710 0.6294 0.8224 1.0000\n Mg Mg8 1.0000 0.7823 0.2067 0.5086 1.0000\n Si Si1 1.0000 0.3394 0.3036 0.2857 1.0000\n Si Si2 1.0000 0.9364 0.3704 0.0650 1.0000\n Si Si3 1.0000 0.3394 0.8036 0.7857 1.0000\n Si Si4 1.0000 0.3199 0.9669 0.0161 1.0000\n Si Si5 1.0000 0.9302 0.1218 0.7063 1.0000\n Si Si6 1.0000 0.5018 0.5738 0.0261 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "11c4e5c4-60a1-455e-8d9b-9b249db5cbbe", "mp_id": "mp-1238409", "action_prompt": "Rotate all surrounding atoms within 1.5117 angstrom of the center atom at index 13 by 224.9295 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H9C3SN4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9C3SN4O3\n_chemical_formula_sum 'H18 C6 S2 N8 O6'\n_cell_volume 387.3752\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.1545 0.2649 0.5999 1\n H H1 1 0.8455 0.7351 0.4001 1\n H H2 1 0.1151 0.3478 0.4155 1\n H H3 1 0.8849 0.6522 0.5845 1\n H H4 1 0.9265 0.4014 0.1323 1\n H H5 1 0.0735 0.5986 0.8677 1\n H H6 1 0.2642 0.9241 0.0809 1\n H H7 1 0.7358 0.0759 0.9191 1\n H H8 1 0.6194 0.3020 0.3422 1\n H H9 1 0.3806 0.6980 0.6578 1\n H H10 1 0.3916 0.6344 0.4221 1\n H H11 1 0.6084 0.3656 0.5779 1\n H H12 1 0.1365 0.4862 0.1483 1\n H H13 1 0.8635 0.5138 0.8517 1\n H H14 1 0.3008 0.8042 0.2820 1\n H H15 1 0.6992 0.1958 0.7180 1\n H H16 1 0.1774 0.1628 0.1363 1\n H H17 1 0.8226 0.8372 0.8637 1\n C C18 1 0.7089 0.0928 0.4393 1\n C C19 1 0.2911 0.9072 0.5607 1\n C C20 1 0.5624 0.4487 0.0517 1\n C C21 1 0.4376 0.5513 0.9483 1\n C C22 1 0.2168 0.0790 0.3479 1\n C C23 1 0.7832 0.9210 0.6521 1\n S S24 1 0.2458 0.0823 0.7592 1\n S S25 1 0.7542 0.9177 0.2408 1\n N N26 1 0.6467 0.2679 0.4542 1\n N N27 1 0.3533 0.7321 0.5458 1\n N N28 1 0.7295 0.0748 0.6064 1\n N N29 1 0.2705 0.9252 0.3936 1\n N N30 1 0.1587 0.2459 0.4661 1\n N N31 1 0.8413 0.7541 0.5339 1\n N N32 1 0.2268 0.0541 0.1747 1\n N N33 1 0.7732 0.9459 0.8253 1\n O O34 1 0.5063 0.4480 0.2007 1\n O O35 1 0.4937 0.5520 0.7993 1\n O O36 1 0.2853 0.6281 0.0253 1\n O O37 1 0.7147 0.3719 0.9747 1\n O O38 1 0.0465 0.4214 0.2032 1\n O O39 1 0.9535 0.5786 0.7968 1\n", "output": "data_image0\n_chemical_formula_structural H18C6S2N8O6\n_chemical_formula_sum \"H18 C6 S2 N8 O6\"\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.1545 0.2649 0.5999 1.0000\n H H2 1.0000 0.8455 0.7351 0.4001 1.0000\n H H3 1.0000 0.1151 0.3478 0.4155 1.0000\n H H4 1.0000 0.8849 0.6522 0.5845 1.0000\n H H5 1.0000 0.9265 0.4014 0.1323 1.0000\n H H6 1.0000 0.0735 0.5986 0.8677 1.0000\n H H7 1.0000 0.2642 0.9241 0.0809 1.0000\n H H8 1.0000 0.7358 0.0759 0.9191 1.0000\n H H9 1.0000 0.6194 0.3020 0.3422 1.0000\n H H10 1.0000 0.3806 0.6980 0.6578 1.0000\n H H11 1.0000 0.3916 0.6344 0.4221 1.0000\n H H12 1.0000 0.6084 0.3656 0.5779 1.0000\n H H13 1.0000 0.1365 0.4862 0.1483 1.0000\n H H14 1.0000 0.8635 0.5138 0.8517 1.0000\n H H15 1.0000 0.3008 0.8042 0.2820 1.0000\n H H16 1.0000 0.6992 0.1958 0.7180 1.0000\n H H17 1.0000 0.1774 0.1628 0.1363 1.0000\n H H18 1.0000 0.8226 0.8372 0.8637 1.0000\n C C1 1.0000 0.7089 0.0928 0.4393 1.0000\n C C2 1.0000 0.2911 0.9072 0.5607 1.0000\n C C3 1.0000 0.5624 0.4487 0.0517 1.0000\n C C4 1.0000 0.4376 0.5513 0.9483 1.0000\n C C5 1.0000 0.2168 0.0790 0.3479 1.0000\n C C6 1.0000 0.7832 0.9210 0.6521 1.0000\n S S1 1.0000 0.2458 0.0823 0.7592 1.0000\n S S2 1.0000 0.7542 0.9177 0.2408 1.0000\n N N1 1.0000 0.6467 0.2679 0.4542 1.0000\n N N2 1.0000 0.3533 0.7321 0.5458 1.0000\n N N3 1.0000 0.7295 0.0748 0.6064 1.0000\n N N4 1.0000 0.2705 0.9252 0.3936 1.0000\n N N5 1.0000 0.1587 0.2459 0.4661 1.0000\n N N6 1.0000 0.8413 0.7541 0.5339 1.0000\n N N7 1.0000 0.2268 0.0541 0.1747 1.0000\n N N8 1.0000 0.7732 0.9459 0.8253 1.0000\n O O1 1.0000 0.5063 0.4480 0.2007 1.0000\n O O2 1.0000 0.4937 0.5520 0.7993 1.0000\n O O3 1.0000 0.2853 0.6281 0.0253 1.0000\n O O4 1.0000 0.7147 0.3719 0.9747 1.0000\n O O5 1.0000 0.0465 0.4214 0.2032 1.0000\n O O6 1.0000 0.7352 0.4919 0.7968 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "31b9b686-7567-4c48-a934-a209f78fdd33", "mp_id": "mp-1239078", "action_prompt": "Rotate all surrounding atoms within 3.1768 angstrom of the center atom at index 20 by 139.0450 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HoBi2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoBi2C\n_chemical_formula_sum 'Ho8 Bi16 C8'\n_cell_volume 822.5951\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7453 0.2453 0.2500 1\n Ho Ho1 1 0.2547 0.7547 0.7500 1\n Ho Ho2 1 0.2547 0.7547 0.2500 1\n Ho Ho3 1 0.2453 0.2547 0.7500 1\n Ho Ho4 1 0.7453 0.2453 0.7500 1\n Ho Ho5 1 0.7547 0.7453 0.2500 1\n Ho Ho6 1 0.7547 0.7453 0.7500 1\n Ho Ho7 1 0.2453 0.2547 0.2500 1\n Bi Bi8 1 0.4928 0.1572 0.0000 1\n Bi Bi9 1 0.5072 0.8428 0.0000 1\n Bi Bi10 1 0.1572 0.5072 0.5000 1\n Bi Bi11 1 0.9928 0.3428 0.0000 1\n Bi Bi12 1 0.8428 0.4928 0.5000 1\n Bi Bi13 1 0.0072 0.6572 0.0000 1\n Bi Bi14 1 0.6572 0.9928 0.5000 1\n Bi Bi15 1 0.3428 0.0072 0.5000 1\n Bi Bi16 1 0.1713 0.0028 0.0000 1\n Bi Bi17 1 0.8287 0.9972 0.0000 1\n Bi Bi18 1 0.0028 0.8287 0.5000 1\n Bi Bi19 1 0.6713 0.4972 0.0000 1\n Bi Bi20 1 0.9972 0.1713 0.5000 1\n Bi Bi21 1 0.3287 0.5028 0.0000 1\n Bi Bi22 1 0.5028 0.6713 0.5000 1\n Bi Bi23 1 0.4972 0.3287 0.5000 1\n C C24 1 0.4977 0.3651 0.0000 1\n C C25 1 0.5023 0.6349 0.0000 1\n C C26 1 0.3651 0.5023 0.5000 1\n C C27 1 0.9977 0.1349 0.0000 1\n C C28 1 0.6349 0.4977 0.5000 1\n C C29 1 0.0023 0.8651 0.0000 1\n C C30 1 0.8651 0.9977 0.5000 1\n C C31 1 0.1349 0.0023 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ho8Bi16C8\n_chemical_formula_sum \"Ho8 Bi16 C8\"\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7453 0.2453 0.2500 1.0000\n Ho Ho2 1.0000 0.2547 0.7547 0.7500 1.0000\n Ho Ho3 1.0000 0.2547 0.7547 0.2500 1.0000\n Ho Ho4 1.0000 0.2453 0.2547 0.7500 1.0000\n Ho Ho5 1.0000 0.7453 0.2453 0.7500 1.0000\n Ho Ho6 1.0000 0.7547 0.7453 0.2500 1.0000\n Ho Ho7 1.0000 0.7547 0.7453 0.7500 1.0000\n Ho Ho8 1.0000 0.2453 0.2547 0.2500 1.0000\n Bi Bi1 1.0000 0.4928 0.1572 0.0000 1.0000\n Bi Bi2 1.0000 0.5072 0.8428 0.0000 1.0000\n Bi Bi3 1.0000 0.1572 0.5072 0.5000 1.0000\n Bi Bi4 1.0000 0.9928 0.3428 0.0000 1.0000\n Bi Bi5 1.0000 0.8428 0.4928 0.5000 1.0000\n Bi Bi6 1.0000 0.0072 0.6572 0.0000 1.0000\n Bi Bi7 1.0000 0.6572 0.9928 0.5000 1.0000\n Bi Bi8 1.0000 0.3428 0.0072 0.5000 1.0000\n Bi Bi9 1.0000 0.1713 0.0028 0.0000 1.0000\n Bi Bi10 1.0000 0.8287 0.9972 0.0000 1.0000\n Bi Bi11 1.0000 0.0028 0.8287 0.5000 1.0000\n Bi Bi12 1.0000 0.6713 0.4972 0.0000 1.0000\n Bi Bi13 1.0000 0.9972 0.1713 0.5000 1.0000\n Bi Bi14 1.0000 0.3287 0.5028 0.0000 1.0000\n Bi Bi15 1.0000 0.5028 0.6713 0.5000 1.0000\n Bi Bi16 1.0000 0.4972 0.3287 0.5000 1.0000\n C C1 1.0000 0.4977 0.3651 0.0000 1.0000\n C C2 1.0000 0.5023 0.6349 0.0000 1.0000\n C C3 1.0000 0.3651 0.5023 0.5000 1.0000\n C C4 1.0000 0.9977 0.1349 0.0000 1.0000\n C C5 1.0000 0.6349 0.4977 0.5000 1.0000\n C C6 1.0000 0.0023 0.8651 0.0000 1.0000\n C C7 1.0000 0.0969 0.9977 0.6300 1.0000\n C C8 1.0000 0.6484 0.0023 0.3487 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c09de310-8e6f-497a-a172-5687382cd79b", "mp_id": "mp-1239118", "action_prompt": "Rotate all surrounding atoms within 3.7390 angstrom of the center atom at index 1 by 290.9336 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsLi2(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLi2(HO)3\n_chemical_formula_sum 'Cs2 Li4 H6 O6'\n_cell_volume 243.8154\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.2213 0.1899 1\n Cs Cs1 1 0.7500 0.7787 0.8101 1\n Li Li2 1 0.5483 0.2550 0.6990 1\n Li Li3 1 0.0483 0.7450 0.3010 1\n Li Li4 1 0.4517 0.7450 0.3010 1\n Li Li5 1 0.9517 0.2550 0.6990 1\n H H6 1 0.2500 0.0559 0.6384 1\n H H7 1 0.7500 0.9441 0.3616 1\n H H8 1 0.2500 0.5876 0.9367 1\n H H9 1 0.7500 0.4124 0.0633 1\n H H10 1 0.2500 0.7282 0.6703 1\n H H11 1 0.7500 0.2718 0.3297 1\n O O12 1 0.2500 0.7398 0.5215 1\n O O13 1 0.7500 0.2602 0.4785 1\n O O14 1 0.2500 0.7334 0.0595 1\n O O15 1 0.7500 0.2666 0.9405 1\n O O16 1 0.2500 0.2144 0.6841 1\n O O17 1 0.7500 0.7856 0.3159 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Li4H6O6\n_chemical_formula_sum \"Cs2 Li4 H6 O6\"\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.2213 0.1899 1.0000\n Cs Cs2 1.0000 0.7500 0.7787 0.8101 1.0000\n Li Li1 1.0000 0.1639 0.3901 0.6990 1.0000\n Li Li2 1.0000 0.3379 0.0358 0.3010 1.0000\n Li Li3 1.0000 0.4820 0.3844 0.3010 1.0000\n Li Li4 1.0000 0.3081 0.7388 0.6990 1.0000\n H H1 1.0000 0.2500 0.0559 0.6384 1.0000\n H H2 1.0000 0.4108 0.7282 0.3616 1.0000\n H H3 1.0000 0.8129 0.3093 0.9367 1.0000\n H H4 1.0000 0.8330 0.4653 0.0633 1.0000\n H H5 1.0000 0.5687 0.2944 0.6703 1.0000\n H H6 1.0000 0.0773 0.4802 0.3297 1.0000\n O O1 1.0000 0.4998 0.2622 0.5215 1.0000\n O O2 1.0000 0.1461 0.5124 0.4785 1.0000\n O O3 1.0000 0.3289 0.1469 0.0595 1.0000\n O O4 1.0000 0.3170 0.6276 0.9405 1.0000\n O O5 1.0000 0.2500 0.2144 0.6841 1.0000\n O O6 1.0000 0.5533 0.6604 0.3159 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68cf6d13-1e66-4a87-a984-2fa8238c9a1b", "mp_id": "mp-1239141", "action_prompt": "Rotate all surrounding atoms within 2.5450 angstrom of the center atom at index 25 by 216.2284 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta2 Cr6 Cu4 S16'\n_cell_volume 485.4160\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.0000 0.0000 1\n Ta Ta1 1 0.0000 0.0000 0.5000 1\n Cr Cr2 1 0.0000 0.5000 0.0000 1\n Cr Cr3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.7519 0.2289 0.7625 1\n Cr Cr5 1 0.2481 0.7711 0.2375 1\n Cr Cr6 1 0.7481 0.2289 0.2625 1\n Cr Cr7 1 0.2519 0.7711 0.7375 1\n Cu Cu8 1 0.9150 0.8522 0.2565 1\n Cu Cu9 1 0.0850 0.1478 0.7435 1\n Cu Cu10 1 0.5850 0.8522 0.7565 1\n Cu Cu11 1 0.4150 0.1478 0.2435 1\n S S12 1 0.8302 0.2738 0.9999 1\n S S13 1 0.1698 0.7262 0.0001 1\n S S14 1 0.6709 0.7477 0.0160 1\n S S15 1 0.3291 0.2523 0.9840 1\n S S16 1 0.3302 0.7262 0.5001 1\n S S17 1 0.6698 0.2738 0.4999 1\n S S18 1 0.1709 0.2523 0.4840 1\n S S19 1 0.8291 0.7477 0.5160 1\n S S20 1 0.9136 0.9906 0.7570 1\n S S21 1 0.0864 0.0094 0.2430 1\n S S22 1 0.5864 0.9906 0.2570 1\n S S23 1 0.4136 0.0094 0.7430 1\n S S24 1 0.9126 0.4756 0.2483 1\n S S25 1 0.0874 0.5244 0.7517 1\n S S26 1 0.5874 0.4756 0.7483 1\n S S27 1 0.4126 0.5244 0.2517 1\n", "output": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16\"\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.3726 0.2838 0.5000 1.0000\n Cr Cr1 1.0000 0.3699 0.7663 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.7519 0.2289 0.7625 1.0000\n Cr Cr4 1.0000 0.2481 0.7711 0.2375 1.0000\n Cr Cr5 1.0000 0.7481 0.2289 0.2625 1.0000\n Cr Cr6 1.0000 0.8899 0.5569 0.7375 1.0000\n Cu Cu1 1.0000 0.9150 0.8522 0.2565 1.0000\n Cu Cu2 1.0000 0.1964 0.8398 0.7435 1.0000\n Cu Cu3 1.0000 0.5850 0.8522 0.7565 1.0000\n Cu Cu4 1.0000 0.4150 0.1478 0.2435 1.0000\n S S1 1.0000 0.8302 0.2738 0.9999 1.0000\n S S2 1.0000 0.1698 0.7262 0.0001 1.0000\n S S3 1.0000 0.6709 0.7477 0.0160 1.0000\n S S4 1.0000 0.3291 0.2523 0.9840 1.0000\n S S5 1.0000 0.3302 0.7262 0.5001 1.0000\n S S6 1.0000 0.6698 0.2738 0.4999 1.0000\n S S7 1.0000 0.1709 0.2523 0.4840 1.0000\n S S8 1.0000 0.8291 0.7477 0.5160 1.0000\n S S9 1.0000 0.9136 0.9906 0.7570 1.0000\n S S10 1.0000 0.0864 0.0094 0.2430 1.0000\n S S11 1.0000 0.5864 0.9906 0.2570 1.0000\n S S12 1.0000 0.4136 0.0094 0.7430 1.0000\n S S13 1.0000 0.9126 0.4756 0.2483 1.0000\n S S14 1.0000 0.0874 0.5244 0.7517 1.0000\n S S15 1.0000 0.5874 0.4756 0.7483 1.0000\n S S16 1.0000 0.4126 0.5244 0.2517 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "640c957f-fcf5-475b-8555-635ce8db6015", "mp_id": "mp-1239223", "action_prompt": "Rotate all surrounding atoms within 2.4270 angstrom of the center atom at index 6 by 139.0735 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta1 Cr3 Cu2 S8'\n_cell_volume 233.3635\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.5283 0.2537 1\n Cr Cr1 1 0.0000 0.0176 0.7603 1\n Cr Cr2 1 0.0000 0.9689 0.2459 1\n Cr Cr3 1 0.5000 0.4868 0.7396 1\n Cu Cu4 1 0.5000 0.5041 0.9939 1\n Cu Cu5 1 0.0000 0.0086 0.5062 1\n S S6 1 0.5000 0.1744 0.8722 1\n S S7 1 0.5000 0.8368 0.1174 1\n S S8 1 0.0000 0.6659 0.3874 1\n S S9 1 0.0000 0.3320 0.6270 1\n S S10 1 0.0000 0.6621 0.8611 1\n S S11 1 0.0000 0.3218 0.1338 1\n S S12 1 0.5000 0.1501 0.3613 1\n S S13 1 0.5000 0.8428 0.6402 1\n", "output": "data_image0\n_chemical_formula_structural TaCr3Cu2S8\n_chemical_formula_sum \"Ta1 Cr3 Cu2 S8\"\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.5283 0.2537 1.0000\n Cr Cr1 1.0000 0.0554 0.1040 0.7603 1.0000\n Cr Cr2 1.0000 0.0000 0.9689 0.2459 1.0000\n Cr Cr3 1.0000 0.1497 0.9404 0.7396 1.0000\n Cu Cu1 1.0000 0.1277 0.9234 0.9939 1.0000\n Cu Cu2 1.0000 0.0000 0.0086 0.5062 1.0000\n S S1 1.0000 0.5000 0.1744 0.8722 1.0000\n S S2 1.0000 0.5000 0.8368 0.1174 1.0000\n S S3 1.0000 0.0000 0.6659 0.3874 1.0000\n S S4 1.0000 0.0000 0.3320 0.6270 1.0000\n S S5 1.0000 0.0000 0.6621 0.8611 1.0000\n S S6 1.0000 0.0000 0.3218 0.1338 1.0000\n S S7 1.0000 0.5000 0.1501 0.3613 1.0000\n S S8 1.0000 0.5000 0.8428 0.6402 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "837eb961-da3b-4ea4-a565-1cb6b382b106", "mp_id": "mp-1245280", "action_prompt": "Rotate all surrounding atoms within 3.1690 angstrom of the center atom at index 85 by 313.8580 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn50 S50'\n_cell_volume 2342.7832\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4391 0.9270 0.8954 1\n Zn Zn1 1 0.3837 0.2728 0.1907 1\n Zn Zn2 1 0.7397 0.2014 0.9349 1\n Zn Zn3 1 0.5662 0.2800 0.8805 1\n Zn Zn4 1 0.1469 0.1496 0.2029 1\n Zn Zn5 1 0.8430 0.2901 0.6516 1\n Zn Zn6 1 0.5105 0.9140 0.6344 1\n Zn Zn7 1 0.7933 0.1844 0.1504 1\n Zn Zn8 1 0.2777 0.1055 0.7041 1\n Zn Zn9 1 0.5152 0.7175 0.8708 1\n Zn Zn10 1 0.7179 0.4408 0.4941 1\n Zn Zn11 1 0.7339 0.9269 0.0905 1\n Zn Zn12 1 0.8037 0.6196 0.0890 1\n Zn Zn13 1 0.9762 0.0514 0.9888 1\n Zn Zn14 1 0.1928 0.6557 0.0276 1\n Zn Zn15 1 0.6934 0.4495 0.0517 1\n Zn Zn16 1 0.9811 0.1141 0.4616 1\n Zn Zn17 1 0.0615 0.7724 0.2662 1\n Zn Zn18 1 0.9480 0.0242 0.3037 1\n Zn Zn19 1 0.0717 0.9419 0.7202 1\n Zn Zn20 1 0.8936 0.2872 0.8527 1\n Zn Zn21 1 0.5866 0.2982 0.6784 1\n Zn Zn22 1 0.8186 0.4701 0.1994 1\n Zn Zn23 1 0.5943 0.1659 0.4206 1\n Zn Zn24 1 0.2907 0.0827 0.0223 1\n Zn Zn25 1 0.2913 0.7086 0.6751 1\n Zn Zn26 1 0.8352 0.8089 0.8401 1\n Zn Zn27 1 0.5735 0.7912 0.0296 1\n Zn Zn28 1 0.6697 0.0381 0.8970 1\n Zn Zn29 1 0.5224 0.1386 0.7458 1\n Zn Zn30 1 0.3644 0.8682 0.1681 1\n Zn Zn31 1 0.0028 0.3886 0.4418 1\n Zn Zn32 1 0.3869 0.7527 0.4119 1\n Zn Zn33 1 0.2647 0.3102 0.4528 1\n Zn Zn34 1 0.2961 0.0323 0.3600 1\n Zn Zn35 1 0.6111 0.7718 0.2788 1\n Zn Zn36 1 0.5760 0.3839 0.2642 1\n Zn Zn37 1 0.6608 0.7124 0.6639 1\n Zn Zn38 1 0.1739 0.2182 0.6033 1\n Zn Zn39 1 0.4472 0.5021 0.4671 1\n Zn Zn40 1 0.2228 0.4935 0.2764 1\n Zn Zn41 1 0.4718 0.5353 0.7431 1\n Zn Zn42 1 0.2894 0.3659 0.6443 1\n Zn Zn43 1 0.9780 0.5968 0.3537 1\n Zn Zn44 1 0.9288 0.1349 0.7365 1\n Zn Zn45 1 0.1429 0.7735 0.8900 1\n Zn Zn46 1 0.0145 0.6222 0.9917 1\n Zn Zn47 1 0.8141 0.5117 0.8038 1\n Zn Zn48 1 0.2125 0.4112 0.9947 1\n Zn Zn49 1 0.8268 0.8941 0.5344 1\n S S50 1 0.6283 0.0089 0.7145 1\n S S51 1 0.0490 0.0214 0.1557 1\n S S52 1 0.4610 0.1588 0.5525 1\n S S53 1 0.9069 0.2104 0.0218 1\n S S54 1 0.0085 0.2620 0.5602 1\n S S55 1 0.2400 0.2463 0.0858 1\n S S56 1 0.3519 0.3975 0.3354 1\n S S57 1 0.7124 0.7638 0.1374 1\n S S58 1 0.7294 0.3290 0.1931 1\n S S59 1 0.7196 0.3798 0.8845 1\n S S60 1 0.4556 0.4067 0.6275 1\n S S61 1 0.6173 0.6006 0.7857 1\n S S62 1 0.5296 0.2211 0.2582 1\n S S63 1 0.3254 0.5812 0.8182 1\n S S64 1 0.3314 0.6289 0.5120 1\n S S65 1 0.7760 0.0370 0.2345 1\n S S66 1 0.4200 0.8133 0.7449 1\n S S67 1 0.2746 0.5344 0.1107 1\n S S68 1 0.1327 0.7824 0.7093 1\n S S69 1 0.8110 0.7732 0.6651 1\n S S70 1 0.0417 0.4495 0.9887 1\n S S71 1 0.6945 0.2701 0.5428 1\n S S72 1 0.0665 0.0780 0.8361 1\n S S73 1 0.1897 0.1657 0.3863 1\n S S74 1 0.4546 0.7414 0.2456 1\n S S75 1 0.2069 0.9319 0.9622 1\n S S76 1 0.5965 0.5119 0.3900 1\n S S77 1 0.9980 0.7560 0.4349 1\n S S78 1 0.4658 0.3501 0.0090 1\n S S79 1 0.8351 0.4634 0.6314 1\n S S80 1 0.9905 0.4193 0.8334 1\n S S81 1 0.8600 0.6485 0.9119 1\n S S82 1 0.5568 0.7726 0.5315 1\n S S83 1 0.8662 0.4720 0.3744 1\n S S84 1 0.2166 0.8088 0.2561 1\n S S85 1 0.1150 0.5061 0.4079 1\n S S86 1 0.5701 0.9715 0.0251 1\n S S87 1 0.8343 0.9486 0.9440 1\n S S88 1 0.2418 0.4537 0.8039 1\n S S89 1 0.6804 0.7869 0.4409 1\n S S90 1 0.5306 0.4674 0.0932 1\n S S91 1 0.3837 0.0885 0.8531 1\n S S92 1 0.2519 0.8710 0.4057 1\n S S93 1 0.3643 0.0344 0.1901 1\n S S94 1 0.6964 0.0269 0.3737 1\n S S95 1 0.3224 0.8311 0.9903 1\n S S96 1 0.9413 0.0039 0.6133 1\n S S97 1 0.8884 0.8481 0.3665 1\n S S98 1 0.3926 0.0230 0.5456 1\n S S99 1 0.9710 0.6617 0.1701 1\n", "output": "data_image0\n_chemical_formula_structural Zn50S50\n_chemical_formula_sum \"Zn50 S50\"\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4391 0.9270 0.8954 1.0000\n Zn Zn2 1.0000 0.3837 0.2728 0.1907 1.0000\n Zn Zn3 1.0000 0.7397 0.2014 0.9349 1.0000\n Zn Zn4 1.0000 0.5662 0.2800 0.8805 1.0000\n Zn Zn5 1.0000 0.1469 0.1496 0.2029 1.0000\n Zn Zn6 1.0000 0.8430 0.2901 0.6516 1.0000\n Zn Zn7 1.0000 0.5105 0.9140 0.6344 1.0000\n Zn Zn8 1.0000 0.7933 0.1844 0.1504 1.0000\n Zn Zn9 1.0000 0.2777 0.1055 0.7041 1.0000\n Zn Zn10 1.0000 0.5152 0.7175 0.8708 1.0000\n Zn Zn11 1.0000 0.7179 0.4408 0.4941 1.0000\n Zn Zn12 1.0000 0.7339 0.9269 0.0905 1.0000\n Zn Zn13 1.0000 0.8037 0.6196 0.0890 1.0000\n Zn Zn14 1.0000 0.9762 0.0514 0.9888 1.0000\n Zn Zn15 1.0000 0.1928 0.6557 0.0276 1.0000\n Zn Zn16 1.0000 0.6934 0.4495 0.0517 1.0000\n Zn Zn17 1.0000 0.9811 0.1141 0.4616 1.0000\n Zn Zn18 1.0000 0.0615 0.7724 0.2662 1.0000\n Zn Zn19 1.0000 0.9480 0.0242 0.3037 1.0000\n Zn Zn20 1.0000 0.0717 0.9419 0.7202 1.0000\n Zn Zn21 1.0000 0.8936 0.2872 0.8527 1.0000\n Zn Zn22 1.0000 0.5866 0.2982 0.6784 1.0000\n Zn Zn23 1.0000 0.8186 0.4701 0.1994 1.0000\n Zn Zn24 1.0000 0.5943 0.1659 0.4206 1.0000\n Zn Zn25 1.0000 0.2907 0.0827 0.0223 1.0000\n Zn Zn26 1.0000 0.2913 0.7086 0.6751 1.0000\n Zn Zn27 1.0000 0.8352 0.8089 0.8401 1.0000\n Zn Zn28 1.0000 0.5735 0.7912 0.0296 1.0000\n Zn Zn29 1.0000 0.6697 0.0381 0.8970 1.0000\n Zn Zn30 1.0000 0.5224 0.1386 0.7458 1.0000\n Zn Zn31 1.0000 0.3644 0.8682 0.1681 1.0000\n Zn Zn32 1.0000 0.9533 0.5103 0.4418 1.0000\n Zn Zn33 1.0000 0.3869 0.7527 0.4119 1.0000\n Zn Zn34 1.0000 0.2647 0.3102 0.4528 1.0000\n Zn Zn35 1.0000 0.2961 0.0323 0.3600 1.0000\n Zn Zn36 1.0000 0.6111 0.7718 0.2788 1.0000\n Zn Zn37 1.0000 0.5760 0.3839 0.2642 1.0000\n Zn Zn38 1.0000 0.6608 0.7124 0.6639 1.0000\n Zn Zn39 1.0000 0.1739 0.2182 0.6033 1.0000\n Zn Zn40 1.0000 0.4472 0.5021 0.4671 1.0000\n Zn Zn41 1.0000 0.1826 0.4146 0.2764 1.0000\n Zn Zn42 1.0000 0.4718 0.5353 0.7431 1.0000\n Zn Zn43 1.0000 0.2894 0.3659 0.6443 1.0000\n Zn Zn44 1.0000 0.7886 0.9259 0.3537 1.0000\n Zn Zn45 1.0000 0.9288 0.1349 0.7365 1.0000\n Zn Zn46 1.0000 0.1429 0.7735 0.8900 1.0000\n Zn Zn47 1.0000 0.0145 0.6222 0.9917 1.0000\n Zn Zn48 1.0000 0.8141 0.5117 0.8038 1.0000\n Zn Zn49 1.0000 0.2125 0.4112 0.9947 1.0000\n Zn Zn50 1.0000 0.8268 0.8941 0.5344 1.0000\n S S1 1.0000 0.6283 0.0089 0.7145 1.0000\n S S2 1.0000 0.0490 0.0214 0.1557 1.0000\n S S3 1.0000 0.4610 0.1588 0.5525 1.0000\n S S4 1.0000 0.9069 0.2104 0.0218 1.0000\n S S5 1.0000 0.0085 0.2620 0.5602 1.0000\n S S6 1.0000 0.2400 0.2463 0.0858 1.0000\n S S7 1.0000 0.3519 0.3975 0.3354 1.0000\n S S8 1.0000 0.7124 0.7638 0.1374 1.0000\n S S9 1.0000 0.7294 0.3290 0.1931 1.0000\n S S10 1.0000 0.7196 0.3798 0.8845 1.0000\n S S11 1.0000 0.4556 0.4067 0.6275 1.0000\n S S12 1.0000 0.6173 0.6006 0.7857 1.0000\n S S13 1.0000 0.5296 0.2211 0.2582 1.0000\n S S14 1.0000 0.3254 0.5812 0.8182 1.0000\n S S15 1.0000 0.3314 0.6289 0.5120 1.0000\n S S16 1.0000 0.7760 0.0370 0.2345 1.0000\n S S17 1.0000 0.4200 0.8133 0.7449 1.0000\n S S18 1.0000 0.2746 0.5344 0.1107 1.0000\n S S19 1.0000 0.1327 0.7824 0.7093 1.0000\n S S20 1.0000 0.8110 0.7732 0.6651 1.0000\n S S21 1.0000 0.0417 0.4495 0.9887 1.0000\n S S22 1.0000 0.6945 0.2701 0.5428 1.0000\n S S23 1.0000 0.0665 0.0780 0.8361 1.0000\n S S24 1.0000 0.1897 0.1657 0.3863 1.0000\n S S25 1.0000 0.4546 0.7414 0.2456 1.0000\n S S26 1.0000 0.2069 0.9319 0.9622 1.0000\n S S27 1.0000 0.5965 0.5119 0.3900 1.0000\n S S28 1.0000 0.9980 0.7560 0.4349 1.0000\n S S29 1.0000 0.4658 0.3501 0.0090 1.0000\n S S30 1.0000 0.8351 0.4634 0.6314 1.0000\n S S31 1.0000 0.9905 0.4193 0.8334 1.0000\n S S32 1.0000 0.8600 0.6485 0.9119 1.0000\n S S33 1.0000 0.5568 0.7726 0.5315 1.0000\n S S34 1.0000 0.8662 0.4720 0.3744 1.0000\n S S35 1.0000 0.2166 0.8088 0.2561 1.0000\n S S36 1.0000 0.1150 0.5061 0.4079 1.0000\n S S37 1.0000 0.5701 0.9715 0.0251 1.0000\n S S38 1.0000 0.8343 0.9486 0.9440 1.0000\n S S39 1.0000 0.2418 0.4537 0.8039 1.0000\n S S40 1.0000 0.6804 0.7869 0.4409 1.0000\n S S41 1.0000 0.5306 0.4674 0.0932 1.0000\n S S42 1.0000 0.3837 0.0885 0.8531 1.0000\n S S43 1.0000 0.2519 0.8710 0.4057 1.0000\n S S44 1.0000 0.3643 0.0344 0.1901 1.0000\n S S45 1.0000 0.6964 0.0269 0.3737 1.0000\n S S46 1.0000 0.3224 0.8311 0.9903 1.0000\n S S47 1.0000 0.9413 0.0039 0.6133 1.0000\n S S48 1.0000 0.8884 0.8481 0.3665 1.0000\n S S49 1.0000 0.3926 0.0230 0.5456 1.0000\n S S50 1.0000 0.9710 0.6617 0.1701 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bccd5fa9-f952-4a65-857d-86cadd1688c7", "mp_id": "mp-1245339", "action_prompt": "Rotate all surrounding atoms within 2.5863 angstrom of the center atom at index 19 by 98.7108 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co5(SiN3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co5(SiN3)2\n_chemical_formula_sum 'Co20 Si8 N24'\n_cell_volume 546.2500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3140 0.1101 0.7745 1\n Co Co1 1 0.1860 0.6101 0.7745 1\n Co Co2 1 0.6860 0.8899 0.7745 1\n Co Co3 1 0.8140 0.3899 0.7745 1\n Co Co4 1 0.8899 0.3140 0.2255 1\n Co Co5 1 0.6101 0.8140 0.2255 1\n Co Co6 1 0.1101 0.6860 0.2255 1\n Co Co7 1 0.3899 0.1860 0.2255 1\n Co Co8 1 0.5000 0.0000 -0.0000 1\n Co Co9 1 0.0000 0.5000 0.0000 1\n Co Co10 1 0.4108 0.4234 0.6963 1\n Co Co11 1 0.0892 0.9234 0.6963 1\n Co Co12 1 0.5892 0.5766 0.6963 1\n Co Co13 1 0.9108 0.0766 0.6963 1\n Co Co14 1 0.5766 0.4108 0.3037 1\n Co Co15 1 0.9234 0.9108 0.3037 1\n Co Co16 1 0.4234 0.5892 0.3037 1\n Co Co17 1 0.0766 0.0892 0.3037 1\n Co Co18 1 0.5000 0.0000 0.5000 1\n Co Co19 1 -0.0000 0.5000 0.5000 1\n Si Si20 1 0.6159 0.2345 0.7598 1\n Si Si21 1 0.8841 0.7345 0.7598 1\n Si Si22 1 0.3841 0.7655 0.7598 1\n Si Si23 1 0.1159 0.2655 0.7598 1\n Si Si24 1 0.7655 0.6159 0.2402 1\n Si Si25 1 0.7345 0.1159 0.2402 1\n Si Si26 1 0.2345 0.3841 0.2402 1\n Si Si27 1 0.2655 0.8841 0.2402 1\n N N28 1 0.4726 0.1774 0.8980 1\n N N29 1 0.0274 0.6774 0.8980 1\n N N30 1 0.5274 0.8226 0.8980 1\n N N31 1 0.9726 0.3226 0.8980 1\n N N32 1 0.8226 0.4726 0.1020 1\n N N33 1 0.6774 0.9726 0.1020 1\n N N34 1 0.1774 0.5274 0.1020 1\n N N35 1 0.3226 0.0274 0.1020 1\n N N36 1 0.6341 0.3966 0.6596 1\n N N37 1 0.8659 0.8966 0.6596 1\n N N38 1 0.3659 0.6034 0.6596 1\n N N39 1 0.1341 0.1034 0.6596 1\n N N40 1 0.6034 0.6341 0.3404 1\n N N41 1 0.8966 0.1341 0.3404 1\n N N42 1 0.3966 0.3659 0.3404 1\n N N43 1 0.1034 0.8659 0.3404 1\n N N44 1 0.2294 0.2706 0.0000 1\n N N45 1 0.2706 0.7706 0.0000 1\n N N46 1 0.7706 0.7294 -0.0000 1\n N N47 1 0.7294 0.2294 -0.0000 1\n N N48 1 0.6307 0.1307 0.5000 1\n N N49 1 0.8693 0.6307 0.5000 1\n N N50 1 0.3693 0.8693 0.5000 1\n N N51 1 0.1307 0.3693 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Co20Si8N24\n_chemical_formula_sum \"Co20 Si8 N24\"\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3140 0.1101 0.7745 1.0000\n Co Co2 1.0000 0.1860 0.6101 0.7745 1.0000\n Co Co3 1.0000 0.6860 0.8899 0.7745 1.0000\n Co Co4 1.0000 0.8140 0.3899 0.7745 1.0000\n Co Co5 1.0000 0.8899 0.3140 0.2255 1.0000\n Co Co6 1.0000 0.6101 0.8140 0.2255 1.0000\n Co Co7 1.0000 0.1101 0.6860 0.2255 1.0000\n Co Co8 1.0000 0.3899 0.1860 0.2255 1.0000\n Co Co9 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co10 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co11 1.0000 0.4108 0.4234 0.6963 1.0000\n Co Co12 1.0000 0.0892 0.9234 0.6963 1.0000\n Co Co13 1.0000 0.5892 0.5766 0.6963 1.0000\n Co Co14 1.0000 0.9108 0.0766 0.6963 1.0000\n Co Co15 1.0000 0.5766 0.4108 0.3037 1.0000\n Co Co16 1.0000 0.9234 0.9108 0.3037 1.0000\n Co Co17 1.0000 0.4234 0.5892 0.3037 1.0000\n Co Co18 1.0000 0.0766 0.0892 0.3037 1.0000\n Co Co19 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.6159 0.2345 0.7598 1.0000\n Si Si2 1.0000 0.8841 0.7345 0.7598 1.0000\n Si Si3 1.0000 0.3841 0.7655 0.7598 1.0000\n Si Si4 1.0000 0.1159 0.2655 0.7598 1.0000\n Si Si5 1.0000 0.7655 0.6159 0.2402 1.0000\n Si Si6 1.0000 0.7345 0.1159 0.2402 1.0000\n Si Si7 1.0000 0.2345 0.3841 0.2402 1.0000\n Si Si8 1.0000 0.2655 0.8841 0.2402 1.0000\n N N1 1.0000 0.4726 0.1774 0.8980 1.0000\n N N2 1.0000 0.0274 0.6774 0.8980 1.0000\n N N3 1.0000 0.5274 0.8226 0.8980 1.0000\n N N4 1.0000 0.9726 0.3226 0.8980 1.0000\n N N5 1.0000 0.8226 0.4726 0.1020 1.0000\n N N6 1.0000 0.6774 0.9726 0.1020 1.0000\n N N7 1.0000 0.1774 0.5274 0.1020 1.0000\n N N8 1.0000 0.3226 0.0274 0.1020 1.0000\n N N9 1.0000 0.6341 0.3966 0.6596 1.0000\n N N10 1.0000 0.8659 0.8966 0.6596 1.0000\n N N11 1.0000 0.3659 0.6034 0.6596 1.0000\n N N12 1.0000 0.1341 0.1034 0.6596 1.0000\n N N13 1.0000 0.6034 0.6341 0.3404 1.0000\n N N14 1.0000 0.8966 0.1341 0.3404 1.0000\n N N15 1.0000 0.3966 0.3659 0.3404 1.0000\n N N16 1.0000 0.1034 0.8659 0.3404 1.0000\n N N17 1.0000 0.2294 0.2706 0.0000 1.0000\n N N18 1.0000 0.2706 0.7706 0.0000 1.0000\n N N19 1.0000 0.7706 0.7294 0.0000 1.0000\n N N20 1.0000 0.7294 0.2294 0.0000 1.0000\n N N21 1.0000 0.6307 0.1307 0.5000 1.0000\n N N22 1.0000 0.9975 0.6209 0.5000 1.0000\n N N23 1.0000 0.3693 0.8693 0.5000 1.0000\n N N24 1.0000 0.8510 0.3906 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78a08add-9e22-4338-a29a-33be74ae37b3", "mp_id": "mp-1245361", "action_prompt": "Rotate all surrounding atoms within 2.0206 angstrom of the center atom at index 83 by 288.0900 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li7IrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7IrN4\n_chemical_formula_sum 'Li56 Ir8 N32'\n_cell_volume 937.2807\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3663 0.6337 0.1337 1\n Li Li1 1 0.6337 0.1337 0.3663 1\n Li Li2 1 0.1337 0.3663 0.6337 1\n Li Li3 1 0.8663 0.8663 0.8663 1\n Li Li4 1 0.6337 0.3663 0.8663 1\n Li Li5 1 0.3663 0.8663 0.6337 1\n Li Li6 1 0.8663 0.6337 0.3663 1\n Li Li7 1 0.1337 0.1337 0.1337 1\n Li Li8 1 0.3675 0.6312 0.3842 1\n Li Li9 1 0.6325 0.1312 0.1158 1\n Li Li10 1 0.1325 0.3688 0.8842 1\n Li Li11 1 0.8675 0.8688 0.6158 1\n Li Li12 1 0.3842 0.3675 0.6312 1\n Li Li13 1 0.1158 0.6325 0.1312 1\n Li Li14 1 0.8842 0.1325 0.3688 1\n Li Li15 1 0.6158 0.8675 0.8688 1\n Li Li16 1 0.6312 0.3842 0.3675 1\n Li Li17 1 0.1312 0.1158 0.6325 1\n Li Li18 1 0.3688 0.8842 0.1325 1\n Li Li19 1 0.8688 0.6158 0.8675 1\n Li Li20 1 0.6325 0.3688 0.6158 1\n Li Li21 1 0.3675 0.8688 0.8842 1\n Li Li22 1 0.8675 0.6312 0.1158 1\n Li Li23 1 0.1325 0.1312 0.3842 1\n Li Li24 1 0.6158 0.6325 0.3688 1\n Li Li25 1 0.8842 0.3675 0.8688 1\n Li Li26 1 0.1158 0.8675 0.6312 1\n Li Li27 1 0.3842 0.1325 0.1312 1\n Li Li28 1 0.3688 0.6158 0.6325 1\n Li Li29 1 0.8688 0.8842 0.3675 1\n Li Li30 1 0.6312 0.1158 0.8675 1\n Li Li31 1 0.1312 0.3842 0.1325 1\n Li Li32 1 0.3934 0.8663 0.3824 1\n Li Li33 1 0.6066 0.3663 0.1176 1\n Li Li34 1 0.1066 0.1337 0.8824 1\n Li Li35 1 0.8934 0.6337 0.6176 1\n Li Li36 1 0.3824 0.3934 0.8663 1\n Li Li37 1 0.1176 0.6066 0.3663 1\n Li Li38 1 0.8824 0.1066 0.1337 1\n Li Li39 1 0.6176 0.8934 0.6337 1\n Li Li40 1 0.8663 0.3824 0.3934 1\n Li Li41 1 0.3663 0.1176 0.6066 1\n Li Li42 1 0.1337 0.8824 0.1066 1\n Li Li43 1 0.6337 0.6176 0.8934 1\n Li Li44 1 0.6066 0.1337 0.6176 1\n Li Li45 1 0.3934 0.6337 0.8824 1\n Li Li46 1 0.8934 0.8663 0.1176 1\n Li Li47 1 0.1066 0.3663 0.3824 1\n Li Li48 1 0.6176 0.6066 0.1337 1\n Li Li49 1 0.8824 0.3934 0.6337 1\n Li Li50 1 0.1176 0.8934 0.8663 1\n Li Li51 1 0.3824 0.1066 0.3663 1\n Li Li52 1 0.1337 0.6176 0.6066 1\n Li Li53 1 0.6337 0.8824 0.3934 1\n Li Li54 1 0.8663 0.1176 0.8934 1\n Li Li55 1 0.3663 0.3824 0.1066 1\n Ir Ir56 1 0.1270 0.8730 0.3730 1\n Ir Ir57 1 0.8730 0.3730 0.1270 1\n Ir Ir58 1 0.3730 0.1270 0.8730 1\n Ir Ir59 1 0.6270 0.6270 0.6270 1\n Ir Ir60 1 0.8730 0.1270 0.6270 1\n Ir Ir61 1 0.1270 0.6270 0.8730 1\n Ir Ir62 1 0.6270 0.8730 0.1270 1\n Ir Ir63 1 0.3730 0.3730 0.3730 1\n N N64 1 0.2437 0.7563 0.2563 1\n N N65 1 0.7563 0.2563 0.2437 1\n N N66 1 0.2563 0.2437 0.7563 1\n N N67 1 0.7437 0.7437 0.7437 1\n N N68 1 0.7563 0.2437 0.7437 1\n N N69 1 0.2437 0.7437 0.7563 1\n N N70 1 0.7437 0.7563 0.2437 1\n N N71 1 0.2563 0.2563 0.2563 1\n N N72 1 0.0156 0.9931 0.2538 1\n N N73 1 0.9844 0.4931 0.2462 1\n N N74 1 0.4844 0.0069 0.7538 1\n N N75 1 0.5156 0.5069 0.7462 1\n N N76 1 0.2538 0.0156 0.9931 1\n N N77 1 0.2462 0.9844 0.4931 1\n N N78 1 0.7538 0.4844 0.0069 1\n N N79 1 0.7462 0.5156 0.5069 1\n N N80 1 0.9931 0.2538 0.0156 1\n N N81 1 0.4931 0.2462 0.9844 1\n N N82 1 0.0069 0.7538 0.4844 1\n N N83 1 0.5069 0.7462 0.5156 1\n N N84 1 0.9844 0.0069 0.7462 1\n N N85 1 0.0156 0.5069 0.7538 1\n N N86 1 0.5156 0.9931 0.2462 1\n N N87 1 0.4844 0.4931 0.2538 1\n N N88 1 0.7462 0.9844 0.0069 1\n N N89 1 0.7538 0.0156 0.5069 1\n N N90 1 0.2462 0.5156 0.9931 1\n N N91 1 0.2538 0.4844 0.4931 1\n N N92 1 0.0069 0.7462 0.9844 1\n N N93 1 0.5069 0.7538 0.0156 1\n N N94 1 0.9931 0.2462 0.5156 1\n N N95 1 0.4931 0.2538 0.4844 1\n", "output": "data_image0\n_chemical_formula_structural Li56Ir8N32\n_chemical_formula_sum \"Li56 Ir8 N32\"\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3663 0.6337 0.1337 1.0000\n Li Li2 1.0000 0.6337 0.1337 0.3663 1.0000\n Li Li3 1.0000 0.1337 0.3663 0.6337 1.0000\n Li Li4 1.0000 0.8663 0.8663 0.8663 1.0000\n Li Li5 1.0000 0.6337 0.3663 0.8663 1.0000\n Li Li6 1.0000 0.3663 0.8663 0.6337 1.0000\n Li Li7 1.0000 0.8663 0.6337 0.3663 1.0000\n Li Li8 1.0000 0.1337 0.1337 0.1337 1.0000\n Li Li9 1.0000 0.3675 0.6312 0.3842 1.0000\n Li Li10 1.0000 0.6325 0.1312 0.1158 1.0000\n Li Li11 1.0000 0.1325 0.3688 0.8842 1.0000\n Li Li12 1.0000 0.8675 0.8688 0.6158 1.0000\n Li Li13 1.0000 0.3842 0.3675 0.6312 1.0000\n Li Li14 1.0000 0.1158 0.6325 0.1312 1.0000\n Li Li15 1.0000 0.8842 0.1325 0.3688 1.0000\n Li Li16 1.0000 0.6158 0.8675 0.8688 1.0000\n Li Li17 1.0000 0.6312 0.3842 0.3675 1.0000\n Li Li18 1.0000 0.1312 0.1158 0.6325 1.0000\n Li Li19 1.0000 0.3688 0.8842 0.1325 1.0000\n Li Li20 1.0000 0.8688 0.6158 0.8675 1.0000\n Li Li21 1.0000 0.6325 0.3688 0.6158 1.0000\n Li Li22 1.0000 0.3675 0.8688 0.8842 1.0000\n Li Li23 1.0000 0.8675 0.6312 0.1158 1.0000\n Li Li24 1.0000 0.1325 0.1312 0.3842 1.0000\n Li Li25 1.0000 0.6158 0.6325 0.3688 1.0000\n Li Li26 1.0000 0.8842 0.3675 0.8688 1.0000\n Li Li27 1.0000 0.1158 0.8675 0.6312 1.0000\n Li Li28 1.0000 0.3842 0.1325 0.1312 1.0000\n Li Li29 1.0000 0.3688 0.6158 0.6325 1.0000\n Li Li30 1.0000 0.8688 0.8842 0.3675 1.0000\n Li Li31 1.0000 0.6312 0.1158 0.8675 1.0000\n Li Li32 1.0000 0.1312 0.3842 0.1325 1.0000\n Li Li33 1.0000 0.3934 0.8663 0.3824 1.0000\n Li Li34 1.0000 0.6066 0.3663 0.1176 1.0000\n Li Li35 1.0000 0.1066 0.1337 0.8824 1.0000\n Li Li36 1.0000 0.8934 0.6337 0.6176 1.0000\n Li Li37 1.0000 0.3824 0.3934 0.8663 1.0000\n Li Li38 1.0000 0.1176 0.6066 0.3663 1.0000\n Li Li39 1.0000 0.8824 0.1066 0.1337 1.0000\n Li Li40 1.0000 0.6176 0.8934 0.6337 1.0000\n Li Li41 1.0000 0.8663 0.3824 0.3934 1.0000\n Li Li42 1.0000 0.3663 0.1176 0.6066 1.0000\n Li Li43 1.0000 0.1337 0.8824 0.1066 1.0000\n Li Li44 1.0000 0.6337 0.6176 0.8934 1.0000\n Li Li45 1.0000 0.6066 0.1337 0.6176 1.0000\n Li Li46 1.0000 0.3934 0.6337 0.8824 1.0000\n Li Li47 1.0000 0.8934 0.8663 0.1176 1.0000\n Li Li48 1.0000 0.1066 0.3663 0.3824 1.0000\n Li Li49 1.0000 0.6176 0.6066 0.1337 1.0000\n Li Li50 1.0000 0.8824 0.3934 0.6337 1.0000\n Li Li51 1.0000 0.1176 0.8934 0.8663 1.0000\n Li Li52 1.0000 0.3824 0.1066 0.3663 1.0000\n Li Li53 1.0000 0.1337 0.6176 0.6066 1.0000\n Li Li54 1.0000 0.6337 0.8824 0.3934 1.0000\n Li Li55 1.0000 0.8663 0.1176 0.8934 1.0000\n Li Li56 1.0000 0.3663 0.3824 0.1066 1.0000\n Ir Ir1 1.0000 0.1270 0.8730 0.3730 1.0000\n Ir Ir2 1.0000 0.8730 0.3730 0.1270 1.0000\n Ir Ir3 1.0000 0.3730 0.1270 0.8730 1.0000\n Ir Ir4 1.0000 0.6575 0.8234 0.6270 1.0000\n Ir Ir5 1.0000 0.8730 0.1270 0.6270 1.0000\n Ir Ir6 1.0000 0.1270 0.6270 0.8730 1.0000\n Ir Ir7 1.0000 0.6270 0.8730 0.1270 1.0000\n Ir Ir8 1.0000 0.3730 0.3730 0.3730 1.0000\n N N1 1.0000 0.2437 0.7563 0.2563 1.0000\n N N2 1.0000 0.7563 0.2563 0.2437 1.0000\n N N3 1.0000 0.2563 0.2437 0.7563 1.0000\n N N4 1.0000 0.7437 0.7437 0.7437 1.0000\n N N5 1.0000 0.7563 0.2437 0.7437 1.0000\n N N6 1.0000 0.2437 0.7437 0.7563 1.0000\n N N7 1.0000 0.7437 0.7563 0.2437 1.0000\n N N8 1.0000 0.2563 0.2563 0.2563 1.0000\n N N9 1.0000 0.0156 0.9931 0.2538 1.0000\n N N10 1.0000 0.9844 0.4931 0.2462 1.0000\n N N11 1.0000 0.4844 0.0069 0.7538 1.0000\n N N12 1.0000 0.5156 0.5069 0.7462 1.0000\n N N13 1.0000 0.2538 0.0156 0.9931 1.0000\n N N14 1.0000 0.2462 0.9844 0.4931 1.0000\n N N15 1.0000 0.7538 0.4844 0.0069 1.0000\n N N16 1.0000 0.7462 0.5156 0.5069 1.0000\n N N17 1.0000 0.9931 0.2538 0.0156 1.0000\n N N18 1.0000 0.4931 0.2462 0.9844 1.0000\n N N19 1.0000 0.0069 0.7538 0.4844 1.0000\n N N20 1.0000 0.5069 0.7462 0.5156 1.0000\n N N21 1.0000 0.9844 0.0069 0.7462 1.0000\n N N22 1.0000 0.0156 0.5069 0.7538 1.0000\n N N23 1.0000 0.5156 0.9931 0.2462 1.0000\n N N24 1.0000 0.4844 0.4931 0.2538 1.0000\n N N25 1.0000 0.7462 0.9844 0.0069 1.0000\n N N26 1.0000 0.7538 0.0156 0.5069 1.0000\n N N27 1.0000 0.2462 0.5156 0.9931 1.0000\n N N28 1.0000 0.2538 0.4844 0.4931 1.0000\n N N29 1.0000 0.0069 0.7462 0.9844 1.0000\n N N30 1.0000 0.5069 0.7538 0.0156 1.0000\n N N31 1.0000 0.9931 0.2462 0.5156 1.0000\n N N32 1.0000 0.4931 0.2538 0.4844 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7b766b61-1931-47b6-a901-2d790f9f94ba", "mp_id": "mp-1245365", "action_prompt": "Rotate all surrounding atoms within 2.6206 angstrom of the center atom at index 10 by 294.7046 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaOsN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsN2\n_chemical_formula_sum 'Na16 Os16 N32'\n_cell_volume 980.3926\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2215 0.9683 0.4415 1\n Na Na1 1 0.7215 0.5317 0.5585 1\n Na Na2 1 0.7785 0.4683 0.0585 1\n Na Na3 1 0.2785 0.0317 0.9415 1\n Na Na4 1 0.7785 0.0317 0.5585 1\n Na Na5 1 0.2785 0.4683 0.4415 1\n Na Na6 1 0.2215 0.5317 0.9415 1\n Na Na7 1 0.7215 0.9683 0.0585 1\n Na Na8 1 0.2773 0.2573 0.3125 1\n Na Na9 1 0.7773 0.2427 0.6875 1\n Na Na10 1 0.7227 0.7573 0.1875 1\n Na Na11 1 0.2227 0.7427 0.8125 1\n Na Na12 1 0.7227 0.7427 0.6875 1\n Na Na13 1 0.2227 0.7573 0.3125 1\n Na Na14 1 0.2773 0.2427 0.8125 1\n Na Na15 1 0.7773 0.2573 0.1875 1\n Os Os16 1 0.6806 0.0211 0.3118 1\n Os Os17 1 0.1806 0.4789 0.6882 1\n Os Os18 1 0.3194 0.5211 0.1882 1\n Os Os19 1 0.8194 0.9789 0.8118 1\n Os Os20 1 0.3194 0.9789 0.6882 1\n Os Os21 1 0.8194 0.5211 0.3118 1\n Os Os22 1 0.6806 0.4789 0.8118 1\n Os Os23 1 0.1806 0.0211 0.1882 1\n Os Os24 1 0.7706 0.2786 0.4355 1\n Os Os25 1 0.2706 0.2214 0.5645 1\n Os Os26 1 0.2294 0.7786 0.0645 1\n Os Os27 1 0.7294 0.7214 0.9355 1\n Os Os28 1 0.2294 0.7214 0.5645 1\n Os Os29 1 0.7294 0.7786 0.4355 1\n Os Os30 1 0.7706 0.2214 0.9355 1\n Os Os31 1 0.2706 0.2786 0.0645 1\n N N32 1 0.0890 0.2627 0.4644 1\n N N33 1 0.5890 0.2373 0.5356 1\n N N34 1 0.9110 0.7627 0.0356 1\n N N35 1 0.4110 0.7373 0.9644 1\n N N36 1 0.9110 0.7373 0.5356 1\n N N37 1 0.4110 0.7627 0.4644 1\n N N38 1 0.0890 0.2373 0.9644 1\n N N39 1 0.5890 0.2627 0.0356 1\n N N40 1 0.7056 0.4393 0.4127 1\n N N41 1 0.2056 0.0607 0.5873 1\n N N42 1 0.2944 0.9393 0.0873 1\n N N43 1 0.7944 0.5607 0.9127 1\n N N44 1 0.2944 0.5607 0.5873 1\n N N45 1 0.7944 0.9393 0.4127 1\n N N46 1 0.7056 0.0607 0.9127 1\n N N47 1 0.2056 0.4393 0.0873 1\n N N48 1 0.6834 0.1833 0.3367 1\n N N49 1 0.1834 0.3167 0.6633 1\n N N50 1 0.3166 0.6833 0.1633 1\n N N51 1 0.8166 0.8167 0.8367 1\n N N52 1 0.3166 0.8167 0.6633 1\n N N53 1 0.8166 0.6833 0.3367 1\n N N54 1 0.6834 0.3167 0.8367 1\n N N55 1 0.1834 0.1833 0.1633 1\n N N56 1 0.6318 0.4791 0.2116 1\n N N57 1 0.1318 0.0209 0.7884 1\n N N58 1 0.3682 0.9791 0.2884 1\n N N59 1 0.8682 0.5209 0.7116 1\n N N60 1 0.3682 0.5209 0.7884 1\n N N61 1 0.8682 0.9791 0.2116 1\n N N62 1 0.6318 0.0209 0.7116 1\n N N63 1 0.1318 0.4791 0.2884 1\n", "output": "data_image0\n_chemical_formula_structural Na16Os16N32\n_chemical_formula_sum \"Na16 Os16 N32\"\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2215 0.9683 0.4415 1.0000\n Na Na2 1.0000 0.7215 0.5317 0.5585 1.0000\n Na Na3 1.0000 0.7785 0.4683 0.0585 1.0000\n Na Na4 1.0000 0.2785 0.0317 0.9415 1.0000\n Na Na5 1.0000 0.7785 0.0317 0.5585 1.0000\n Na Na6 1.0000 0.2785 0.4683 0.4415 1.0000\n Na Na7 1.0000 0.2215 0.5317 0.9415 1.0000\n Na Na8 1.0000 0.7215 0.9683 0.0585 1.0000\n Na Na9 1.0000 0.2773 0.2573 0.3125 1.0000\n Na Na10 1.0000 0.7773 0.2427 0.6875 1.0000\n Na Na11 1.0000 0.7227 0.7573 0.1875 1.0000\n Na Na12 1.0000 0.2227 0.7427 0.8125 1.0000\n Na Na13 1.0000 0.7227 0.7427 0.6875 1.0000\n Na Na14 1.0000 0.2227 0.7573 0.3125 1.0000\n Na Na15 1.0000 0.2773 0.2427 0.8125 1.0000\n Na Na16 1.0000 0.7773 0.2573 0.1875 1.0000\n Os Os1 1.0000 0.6806 0.0211 0.3118 1.0000\n Os Os2 1.0000 0.1806 0.4789 0.6882 1.0000\n Os Os3 1.0000 0.3194 0.5211 0.1882 1.0000\n Os Os4 1.0000 0.8194 0.9789 0.8118 1.0000\n Os Os5 1.0000 0.3194 0.9789 0.6882 1.0000\n Os Os6 1.0000 0.8194 0.5211 0.3118 1.0000\n Os Os7 1.0000 0.6806 0.4789 0.8118 1.0000\n Os Os8 1.0000 0.1806 0.0211 0.1882 1.0000\n Os Os9 1.0000 0.7706 0.2786 0.4355 1.0000\n Os Os10 1.0000 0.2706 0.2214 0.5645 1.0000\n Os Os11 1.0000 0.2294 0.7786 0.0645 1.0000\n Os Os12 1.0000 0.7294 0.7214 0.9355 1.0000\n Os Os13 1.0000 0.2294 0.7214 0.5645 1.0000\n Os Os14 1.0000 0.7294 0.7786 0.4355 1.0000\n Os Os15 1.0000 0.7706 0.2214 0.9355 1.0000\n Os Os16 1.0000 0.2706 0.2786 0.0645 1.0000\n N N1 1.0000 0.0890 0.2627 0.4644 1.0000\n N N2 1.0000 0.5890 0.2373 0.5356 1.0000\n N N3 1.0000 0.4456 0.7627 0.0577 1.0000\n N N4 1.0000 0.4110 0.7373 0.9644 1.0000\n N N5 1.0000 0.9110 0.7373 0.5356 1.0000\n N N6 1.0000 0.4110 0.7627 0.4644 1.0000\n N N7 1.0000 0.0890 0.2373 0.9644 1.0000\n N N8 1.0000 0.5890 0.2627 0.0356 1.0000\n N N9 1.0000 0.7056 0.4393 0.4127 1.0000\n N N10 1.0000 0.2056 0.0607 0.5873 1.0000\n N N11 1.0000 0.2944 0.9393 0.0873 1.0000\n N N12 1.0000 0.7944 0.5607 0.9127 1.0000\n N N13 1.0000 0.2944 0.5607 0.5873 1.0000\n N N14 1.0000 0.7944 0.9393 0.4127 1.0000\n N N15 1.0000 0.7056 0.0607 0.9127 1.0000\n N N16 1.0000 0.2056 0.4393 0.0873 1.0000\n N N17 1.0000 0.6834 0.1833 0.3367 1.0000\n N N18 1.0000 0.1834 0.3167 0.6633 1.0000\n N N19 1.0000 0.4961 0.6833 0.3205 1.0000\n N N20 1.0000 0.8166 0.8167 0.8367 1.0000\n N N21 1.0000 0.3166 0.8167 0.6633 1.0000\n N N22 1.0000 0.1114 0.6833 0.2168 1.0000\n N N23 1.0000 0.6834 0.3167 0.8367 1.0000\n N N24 1.0000 0.1834 0.1833 0.1633 1.0000\n N N25 1.0000 0.6318 0.4791 0.2116 1.0000\n N N26 1.0000 0.1318 0.0209 0.7884 1.0000\n N N27 1.0000 0.3682 0.9791 0.2884 1.0000\n N N28 1.0000 0.8682 0.5209 0.7116 1.0000\n N N29 1.0000 0.3682 0.5209 0.7884 1.0000\n N N30 1.0000 0.8682 0.9791 0.2116 1.0000\n N N31 1.0000 0.6318 0.0209 0.7116 1.0000\n N N32 1.0000 0.1318 0.4791 0.2884 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "602a1f22-8fe6-4a6b-9bf5-825bfc016289", "mp_id": "mp-1245626", "action_prompt": "Rotate all surrounding atoms within 3.7247 angstrom of the center atom at index 0 by 277.8222 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YAlN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlN2\n_chemical_formula_sum 'Y4 Al4 N8'\n_cell_volume 215.9483\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3678 0.9026 0.7018 1\n Y Y1 1 0.6322 0.4026 0.7982 1\n Y Y2 1 0.6322 0.0974 0.2982 1\n Y Y3 1 0.3678 0.5974 0.2018 1\n Al Al4 1 0.1168 0.3514 0.6056 1\n Al Al5 1 0.8832 0.8514 0.8944 1\n Al Al6 1 0.8832 0.6486 0.3944 1\n Al Al7 1 0.1168 0.1486 0.1056 1\n N N8 1 0.2248 0.8952 0.0324 1\n N N9 1 0.7752 0.3952 0.4676 1\n N N10 1 0.7752 0.1048 0.9676 1\n N N11 1 0.2248 0.6048 0.5324 1\n N N12 1 0.2652 0.3281 0.9510 1\n N N13 1 0.7348 0.8281 0.5490 1\n N N14 1 0.7348 0.6719 0.0490 1\n N N15 1 0.2652 0.1719 0.4510 1\n", "output": "data_image0\n_chemical_formula_structural Y4Al4N8\n_chemical_formula_sum \"Y4 Al4 N8\"\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3678 0.9026 0.7018 1.0000\n Y Y2 1.0000 0.6322 0.4026 0.7982 1.0000\n Y Y3 1.0000 0.3392 0.4649 0.2982 1.0000\n Y Y4 1.0000 0.8672 0.7265 0.2018 1.0000\n Al Al1 1.0000 0.6552 0.0102 0.6056 1.0000\n Al Al2 1.0000 0.4313 0.5195 0.8944 1.0000\n Al Al3 1.0000 0.0518 0.3573 0.3944 1.0000\n Al Al4 1.0000 0.2757 0.8481 0.1056 1.0000\n N N1 1.0000 0.1522 0.8403 0.0324 1.0000\n N N2 1.0000 0.7752 0.3952 0.4676 1.0000\n N N3 1.0000 0.5548 0.5272 0.9676 1.0000\n N N4 1.0000 0.9490 0.9353 0.5324 1.0000\n N N5 1.0000 0.7446 0.9767 0.9510 1.0000\n N N6 1.0000 0.2869 0.5466 0.5490 1.0000\n N N7 1.0000 0.9624 0.3908 0.0490 1.0000\n N N8 1.0000 0.4201 0.8209 0.4510 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9a151fdd-4272-451b-96fd-a07a3952de3b", "mp_id": "mp-1245657", "action_prompt": "Rotate all surrounding atoms within 3.2266 angstrom of the center atom at index 11 by 202.1384 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba7TiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba7TiN6\n_chemical_formula_sum 'Ba28 Ti4 N24'\n_cell_volume 1303.5689\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0343 0.7423 0.9801 1\n Ba Ba1 1 0.4657 0.7577 0.4801 1\n Ba Ba2 1 0.5343 0.7577 0.0199 1\n Ba Ba3 1 0.9657 0.7423 0.5199 1\n Ba Ba4 1 0.9657 0.2577 0.0199 1\n Ba Ba5 1 0.5343 0.2423 0.5199 1\n Ba Ba6 1 0.4657 0.2423 0.9801 1\n Ba Ba7 1 0.0343 0.2577 0.4801 1\n Ba Ba8 1 0.2267 0.8364 0.6273 1\n Ba Ba9 1 0.2733 0.6636 0.1273 1\n Ba Ba10 1 0.7267 0.6636 0.3727 1\n Ba Ba11 1 0.7733 0.8364 0.8727 1\n Ba Ba12 1 0.7733 0.1636 0.3727 1\n Ba Ba13 1 0.7267 0.3364 0.8727 1\n Ba Ba14 1 0.2733 0.3364 0.6273 1\n Ba Ba15 1 0.2267 0.1636 0.1273 1\n Ba Ba16 1 0.2873 0.5979 0.8743 1\n Ba Ba17 1 0.2127 0.9021 0.3743 1\n Ba Ba18 1 0.7873 0.9021 0.1257 1\n Ba Ba19 1 0.7127 0.5979 0.6257 1\n Ba Ba20 1 0.7127 0.4021 0.1257 1\n Ba Ba21 1 0.7873 0.0979 0.6257 1\n Ba Ba22 1 0.2127 0.0979 0.8743 1\n Ba Ba23 1 0.2873 0.4021 0.3743 1\n Ba Ba24 1 0.0000 0.4294 0.7500 1\n Ba Ba25 1 0.5000 0.0706 0.2500 1\n Ba Ba26 1 0.0000 0.5706 0.2500 1\n Ba Ba27 1 0.5000 0.9294 0.7500 1\n Ti Ti28 1 0.0000 0.9231 0.7500 1\n Ti Ti29 1 0.5000 0.5769 0.2500 1\n Ti Ti30 1 0.0000 0.0769 0.2500 1\n Ti Ti31 1 0.5000 0.4231 0.7500 1\n N N32 1 0.1170 0.7566 0.7903 1\n N N33 1 0.3830 0.7434 0.2903 1\n N N34 1 0.6170 0.7434 0.2097 1\n N N35 1 0.8830 0.7566 0.7097 1\n N N36 1 0.8830 0.2434 0.2097 1\n N N37 1 0.6170 0.2566 0.7097 1\n N N38 1 0.3830 0.2566 0.7903 1\n N N39 1 0.1170 0.2434 0.2903 1\n N N40 1 0.1628 0.6020 0.4983 1\n N N41 1 0.3372 0.8980 0.9983 1\n N N42 1 0.6628 0.8980 0.5017 1\n N N43 1 0.8372 0.6020 0.0017 1\n N N44 1 0.8372 0.3980 0.5017 1\n N N45 1 0.6628 0.1020 0.0017 1\n N N46 1 0.3372 0.1020 0.4983 1\n N N47 1 0.1628 0.3980 0.9983 1\n N N48 1 0.4483 0.5804 0.6495 1\n N N49 1 0.0517 0.9196 0.1495 1\n N N50 1 0.9483 0.9196 0.3505 1\n N N51 1 0.5517 0.5804 0.8505 1\n N N52 1 0.5517 0.4196 0.3505 1\n N N53 1 0.9483 0.0804 0.8505 1\n N N54 1 0.0517 0.0804 0.6495 1\n N N55 1 0.4483 0.4196 0.1495 1\n", "output": "data_image0\n_chemical_formula_structural Ba28Ti4N24\n_chemical_formula_sum \"Ba28 Ti4 N24\"\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0343 0.7423 0.9801 1.0000\n Ba Ba2 1.0000 0.4657 0.7577 0.4801 1.0000\n Ba Ba3 1.0000 0.5343 0.7577 0.0199 1.0000\n Ba Ba4 1.0000 0.9657 0.7423 0.5199 1.0000\n Ba Ba5 1.0000 0.9657 0.2577 0.0199 1.0000\n Ba Ba6 1.0000 0.5343 0.2423 0.5199 1.0000\n Ba Ba7 1.0000 0.4657 0.2423 0.9801 1.0000\n Ba Ba8 1.0000 0.0343 0.2577 0.4801 1.0000\n Ba Ba9 1.0000 0.2267 0.8364 0.6273 1.0000\n Ba Ba10 1.0000 0.2733 0.6636 0.1273 1.0000\n Ba Ba11 1.0000 0.7267 0.6636 0.3727 1.0000\n Ba Ba12 1.0000 0.7733 0.8364 0.8727 1.0000\n Ba Ba13 1.0000 0.7733 0.1636 0.3727 1.0000\n Ba Ba14 1.0000 0.7267 0.3364 0.8727 1.0000\n Ba Ba15 1.0000 0.2733 0.3364 0.6273 1.0000\n Ba Ba16 1.0000 0.2267 0.1636 0.1273 1.0000\n Ba Ba17 1.0000 0.2873 0.5979 0.8743 1.0000\n Ba Ba18 1.0000 0.2126 0.9021 0.3743 1.0000\n Ba Ba19 1.0000 0.7873 0.9021 0.1257 1.0000\n Ba Ba20 1.0000 0.7127 0.5979 0.6257 1.0000\n Ba Ba21 1.0000 0.7127 0.4021 0.1257 1.0000\n Ba Ba22 1.0000 0.7873 0.0979 0.6257 1.0000\n Ba Ba23 1.0000 0.2126 0.0979 0.8743 1.0000\n Ba Ba24 1.0000 0.2873 0.4021 0.3743 1.0000\n Ba Ba25 1.0000 0.0000 0.4294 0.7500 1.0000\n Ba Ba26 1.0000 0.5000 0.0706 0.2500 1.0000\n Ba Ba27 1.0000 0.0000 0.5706 0.2500 1.0000\n Ba Ba28 1.0000 0.5000 0.9294 0.7500 1.0000\n Ti Ti1 1.0000 0.0000 0.9231 0.7500 1.0000\n Ti Ti2 1.0000 0.5000 0.5769 0.2500 1.0000\n Ti Ti3 1.0000 0.0000 0.0769 0.2500 1.0000\n Ti Ti4 1.0000 0.5000 0.4231 0.7500 1.0000\n N N1 1.0000 0.1170 0.7566 0.7903 1.0000\n N N2 1.0000 0.3830 0.7434 0.2903 1.0000\n N N3 1.0000 0.6170 0.7434 0.2097 1.0000\n N N4 1.0000 0.6884 0.9843 0.7097 1.0000\n N N5 1.0000 0.8830 0.2434 0.2097 1.0000\n N N6 1.0000 0.6170 0.2566 0.7097 1.0000\n N N7 1.0000 0.3830 0.2566 0.7903 1.0000\n N N8 1.0000 0.1170 0.2434 0.2903 1.0000\n N N9 1.0000 0.1628 0.6020 0.4983 1.0000\n N N10 1.0000 0.3372 0.8980 0.9983 1.0000\n N N11 1.0000 0.6628 0.8980 0.5017 1.0000\n N N12 1.0000 0.7635 0.0966 0.0017 1.0000\n N N13 1.0000 0.8372 0.3980 0.5017 1.0000\n N N14 1.0000 0.0305 0.4423 0.0017 1.0000\n N N15 1.0000 0.3372 0.1020 0.4983 1.0000\n N N16 1.0000 0.1628 0.3980 0.9983 1.0000\n N N17 1.0000 0.4483 0.5804 0.6495 1.0000\n N N18 1.0000 0.0517 0.9196 0.1495 1.0000\n N N19 1.0000 0.9483 0.9196 0.3505 1.0000\n N N20 1.0000 0.5517 0.5804 0.8505 1.0000\n N N21 1.0000 0.5517 0.4196 0.3505 1.0000\n N N22 1.0000 0.7706 0.6546 0.8505 1.0000\n N N23 1.0000 0.0517 0.0804 0.6495 1.0000\n N N24 1.0000 0.4483 0.4196 0.1495 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ced674b1-bbb3-403a-9c41-ba9daa621b3e", "mp_id": "mp-1245740", "action_prompt": "Rotate all surrounding atoms within 3.9428 angstrom of the center atom at index 20 by 194.7204 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca7SeN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7SeN6\n_chemical_formula_sum 'Ca28 Se4 N24'\n_cell_volume 970.7823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0604 0.7065 0.0012 1\n Ca Ca1 1 0.4396 0.7935 0.5012 1\n Ca Ca2 1 0.5604 0.7935 0.9988 1\n Ca Ca3 1 0.9396 0.7065 0.4988 1\n Ca Ca4 1 0.9396 0.2935 0.9988 1\n Ca Ca5 1 0.5604 0.2065 0.4988 1\n Ca Ca6 1 0.4396 0.2065 0.0012 1\n Ca Ca7 1 0.0604 0.2935 0.5012 1\n Ca Ca8 1 0.2204 0.8906 0.6537 1\n Ca Ca9 1 0.2796 0.6094 0.1537 1\n Ca Ca10 1 0.7204 0.6094 0.3463 1\n Ca Ca11 1 0.7796 0.8906 0.8463 1\n Ca Ca12 1 0.7796 0.1094 0.3463 1\n Ca Ca13 1 0.7204 0.3906 0.8463 1\n Ca Ca14 1 0.2796 0.3906 0.6537 1\n Ca Ca15 1 0.2204 0.1094 0.1537 1\n Ca Ca16 1 0.3041 0.6589 0.8867 1\n Ca Ca17 1 0.1959 0.8411 0.3867 1\n Ca Ca18 1 0.8041 0.8411 0.1133 1\n Ca Ca19 1 0.6959 0.6589 0.6133 1\n Ca Ca20 1 0.6959 0.3411 0.1133 1\n Ca Ca21 1 0.8041 0.1589 0.6133 1\n Ca Ca22 1 0.1959 0.1589 0.8867 1\n Ca Ca23 1 0.3041 0.3411 0.3867 1\n Ca Ca24 1 0.0000 0.5653 0.7500 1\n Ca Ca25 1 0.5000 0.9347 0.2500 1\n Ca Ca26 1 0.0000 0.4347 0.2500 1\n Ca Ca27 1 0.5000 0.0653 0.7500 1\n Se Se28 1 0.0000 0.0499 0.7500 1\n Se Se29 1 0.5000 0.4501 0.2500 1\n Se Se30 1 0.0000 0.9501 0.2500 1\n Se Se31 1 0.5000 0.5499 0.7500 1\n N N32 1 0.1405 0.8010 0.8335 1\n N N33 1 0.3595 0.6990 0.3335 1\n N N34 1 0.6405 0.6990 0.1665 1\n N N35 1 0.8595 0.8010 0.6665 1\n N N36 1 0.8595 0.1990 0.1665 1\n N N37 1 0.6405 0.3010 0.6665 1\n N N38 1 0.3595 0.3010 0.8335 1\n N N39 1 0.1405 0.1990 0.3335 1\n N N40 1 0.1319 0.6437 0.5372 1\n N N41 1 0.3681 0.8563 0.0372 1\n N N42 1 0.6319 0.8563 0.4628 1\n N N43 1 0.8681 0.6437 0.9628 1\n N N44 1 0.8681 0.3563 0.4628 1\n N N45 1 0.6319 0.1437 0.9628 1\n N N46 1 0.3681 0.1437 0.5372 1\n N N47 1 0.1319 0.3563 0.0372 1\n N N48 1 0.3938 0.7236 0.6966 1\n N N49 1 0.1062 0.7764 0.1966 1\n N N50 1 0.8938 0.7764 0.3034 1\n N N51 1 0.6062 0.7236 0.8034 1\n N N52 1 0.6062 0.2764 0.3034 1\n N N53 1 0.8938 0.2236 0.8034 1\n N N54 1 0.1062 0.2236 0.6966 1\n N N55 1 0.3938 0.2764 0.1966 1\n", "output": "data_image0\n_chemical_formula_structural Ca28Se4N24\n_chemical_formula_sum \"Ca28 Se4 N24\"\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0604 0.7065 0.0012 1.0000\n Ca Ca2 1.0000 0.4396 0.7935 0.5012 1.0000\n Ca Ca3 1.0000 0.5946 0.7935 0.2236 1.0000\n Ca Ca4 1.0000 0.9396 0.7065 0.4988 1.0000\n Ca Ca5 1.0000 0.2279 0.2935 0.3169 1.0000\n Ca Ca6 1.0000 0.5604 0.2065 0.4988 1.0000\n Ca Ca7 1.0000 0.9732 0.2065 0.1587 1.0000\n Ca Ca8 1.0000 0.0604 0.2935 0.5012 1.0000\n Ca Ca9 1.0000 0.2204 0.8906 0.6537 1.0000\n Ca Ca10 1.0000 0.2796 0.6094 0.1537 1.0000\n Ca Ca11 1.0000 0.6111 0.6094 0.8940 1.0000\n Ca Ca12 1.0000 0.7796 0.8906 0.8463 1.0000\n Ca Ca13 1.0000 0.5537 0.1094 0.9086 1.0000\n Ca Ca14 1.0000 0.4799 0.3906 0.4104 1.0000\n Ca Ca15 1.0000 0.2796 0.3906 0.6537 1.0000\n Ca Ca16 1.0000 0.2204 0.1094 0.1537 1.0000\n Ca Ca17 1.0000 0.3041 0.6589 0.8867 1.0000\n Ca Ca18 1.0000 0.1959 0.8411 0.3867 1.0000\n Ca Ca19 1.0000 0.5912 0.8411 0.1400 1.0000\n Ca Ca20 1.0000 0.6959 0.6589 0.6133 1.0000\n Ca Ca21 1.0000 0.6959 0.3411 0.1133 1.0000\n Ca Ca22 1.0000 0.8041 0.1589 0.6133 1.0000\n Ca Ca23 1.0000 0.1959 0.1589 0.8867 1.0000\n Ca Ca24 1.0000 0.3041 0.3411 0.3867 1.0000\n Ca Ca25 1.0000 0.0000 0.5653 0.7500 1.0000\n Ca Ca26 1.0000 0.8495 0.9347 0.9329 1.0000\n Ca Ca27 1.0000 0.0000 0.4347 0.2500 1.0000\n Ca Ca28 1.0000 0.5000 0.0653 0.7500 1.0000\n Se Se1 1.0000 0.0000 0.0499 0.7500 1.0000\n Se Se2 1.0000 0.8495 0.4501 0.9329 1.0000\n Se Se3 1.0000 0.0000 0.9501 0.2500 1.0000\n Se Se4 1.0000 0.5000 0.5499 0.7500 1.0000\n N N1 1.0000 0.1405 0.8010 0.8335 1.0000\n N N2 1.0000 0.3595 0.6990 0.3335 1.0000\n N N3 1.0000 0.7355 0.6990 0.0483 1.0000\n N N4 1.0000 0.8595 0.8010 0.6665 1.0000\n N N5 1.0000 0.5237 0.1990 0.1021 1.0000\n N N6 1.0000 0.6405 0.3010 0.6665 1.0000\n N N7 1.0000 0.3595 0.3010 0.8335 1.0000\n N N8 1.0000 0.1405 0.1990 0.3335 1.0000\n N N9 1.0000 0.1319 0.6437 0.5372 1.0000\n N N10 1.0000 0.3681 0.8563 0.0372 1.0000\n N N11 1.0000 0.6319 0.8563 0.4628 1.0000\n N N12 1.0000 0.3064 0.6437 0.3341 1.0000\n N N13 1.0000 0.8681 0.3563 0.4628 1.0000\n N N14 1.0000 0.5349 0.1437 0.2760 1.0000\n N N15 1.0000 0.3681 0.1437 0.5372 1.0000\n N N16 1.0000 0.1319 0.3563 0.0372 1.0000\n N N17 1.0000 0.3938 0.7236 0.6966 1.0000\n N N18 1.0000 0.1062 0.7764 0.1966 1.0000\n N N19 1.0000 0.8938 0.7764 0.3034 1.0000\n N N20 1.0000 0.6062 0.7236 0.8034 1.0000\n N N21 1.0000 0.7328 0.2764 0.9074 1.0000\n N N22 1.0000 0.8938 0.2236 0.8034 1.0000\n N N23 1.0000 0.1062 0.2236 0.6966 1.0000\n N N24 1.0000 0.9662 0.2764 0.9585 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "073d766a-475b-463b-9dea-b301ecaaccbe", "mp_id": "mp-1246144", "action_prompt": "Rotate all surrounding atoms within 2.5541 angstrom of the center atom at index 15 by 240.5191 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba4CoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CoN4\n_chemical_formula_sum 'Ba8 Co2 N8'\n_cell_volume 412.4224\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8111 0.6073 0.1574 1\n Ba Ba1 1 0.1889 0.3927 0.8426 1\n Ba Ba2 1 0.6793 0.1734 0.0306 1\n Ba Ba3 1 0.3207 0.8266 0.9694 1\n Ba Ba4 1 0.7725 0.4360 0.6503 1\n Ba Ba5 1 0.2275 0.5640 0.3497 1\n Ba Ba6 1 0.2435 0.9403 0.5503 1\n Ba Ba7 1 0.7565 0.0597 0.4497 1\n Co Co8 1 0.8167 0.8157 0.7856 1\n Co Co9 1 0.1833 0.1843 0.2144 1\n N N10 1 0.9748 0.7281 0.6023 1\n N N11 1 0.0252 0.2719 0.3977 1\n N N12 1 0.9911 0.8455 0.8633 1\n N N13 1 0.0089 0.1545 0.1367 1\n N N14 1 0.7432 0.5804 0.9005 1\n N N15 1 0.2568 0.4196 0.0995 1\n N N16 1 0.3899 0.9486 0.2318 1\n N N17 1 0.6101 0.0514 0.7682 1\n", "output": "data_image0\n_chemical_formula_structural Ba8Co2N8\n_chemical_formula_sum \"Ba8 Co2 N8\"\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8111 0.6073 0.1574 1.0000\n Ba Ba2 1.0000 0.1889 0.3927 0.8426 1.0000\n Ba Ba3 1.0000 0.6793 0.1734 0.0306 1.0000\n Ba Ba4 1.0000 0.3207 0.8266 0.9694 1.0000\n Ba Ba5 1.0000 0.7725 0.4360 0.6503 1.0000\n Ba Ba6 1.0000 0.2275 0.5640 0.3497 1.0000\n Ba Ba7 1.0000 0.2435 0.9403 0.5503 1.0000\n Ba Ba8 1.0000 0.7565 0.0597 0.4497 1.0000\n Co Co1 1.0000 0.8167 0.8157 0.7856 1.0000\n Co Co2 1.0000 0.2524 0.4225 0.9123 1.0000\n N N1 1.0000 0.9748 0.7281 0.6023 1.0000\n N N2 1.0000 0.0252 0.2719 0.3977 1.0000\n N N3 1.0000 0.9911 0.8455 0.8633 1.0000\n N N4 1.0000 0.0089 0.1545 0.1367 1.0000\n N N5 1.0000 0.7432 0.5804 0.9005 1.0000\n N N6 1.0000 0.2568 0.4196 0.0995 1.0000\n N N7 1.0000 0.3899 0.9486 0.2318 1.0000\n N N8 1.0000 0.6101 0.0514 0.7682 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7c59b8fb-a7b0-42a1-9823-10977eb3e2d2", "mp_id": "mp-1246228", "action_prompt": "Rotate all surrounding atoms within 3.2682 angstrom of the center atom at index 19 by 108.9466 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca3(TaN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3(TaN2)2\n_chemical_formula_sum 'Ca12 Ta8 N16'\n_cell_volume 597.0017\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6163 0.1533 0.4257 1\n Ca Ca1 1 0.8837 0.8467 0.4257 1\n Ca Ca2 1 0.6163 0.3467 0.0743 1\n Ca Ca3 1 0.8837 0.6533 0.0743 1\n Ca Ca4 1 0.3837 0.8467 0.5743 1\n Ca Ca5 1 0.1163 0.1533 0.5743 1\n Ca Ca6 1 0.3837 0.6533 0.9257 1\n Ca Ca7 1 0.1163 0.3467 0.9257 1\n Ca Ca8 1 0.7500 0.5000 0.3912 1\n Ca Ca9 1 0.7500 0.0000 0.1088 1\n Ca Ca10 1 0.2500 0.5000 0.6088 1\n Ca Ca11 1 0.2500 0.0000 0.8912 1\n Ta Ta12 1 0.7500 0.5000 0.7272 1\n Ta Ta13 1 0.7500 0.0000 0.7728 1\n Ta Ta14 1 0.2500 0.5000 0.2728 1\n Ta Ta15 1 0.2500 0.0000 0.2272 1\n Ta Ta16 1 0.5748 0.2500 0.7500 1\n Ta Ta17 1 0.9252 0.7500 0.7500 1\n Ta Ta18 1 0.4252 0.7500 0.2500 1\n Ta Ta19 1 0.0748 0.2500 0.2500 1\n N N20 1 0.7670 0.3401 0.6042 1\n N N21 1 0.7330 0.6599 0.6042 1\n N N22 1 0.7670 0.1599 0.8958 1\n N N23 1 0.7330 0.8401 0.8958 1\n N N24 1 0.2330 0.6599 0.3958 1\n N N25 1 0.2670 0.3401 0.3958 1\n N N26 1 0.2330 0.8401 0.1042 1\n N N27 1 0.2670 0.1599 0.1042 1\n N N28 1 0.4866 0.4329 0.8361 1\n N N29 1 0.0134 0.5671 0.8361 1\n N N30 1 0.4866 0.0671 0.6639 1\n N N31 1 0.0134 0.9329 0.6639 1\n N N32 1 0.5134 0.5671 0.1639 1\n N N33 1 0.9866 0.4329 0.1639 1\n N N34 1 0.5134 0.9329 0.3361 1\n N N35 1 0.9866 0.0671 0.3361 1\n", "output": "data_image0\n_chemical_formula_structural Ca12Ta8N16\n_chemical_formula_sum \"Ca12 Ta8 N16\"\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6163 0.1533 0.4257 1.0000\n Ca Ca2 1.0000 0.8837 0.8467 0.4257 1.0000\n Ca Ca3 1.0000 0.6163 0.3467 0.0743 1.0000\n Ca Ca4 1.0000 0.8837 0.6533 0.0743 1.0000\n Ca Ca5 1.0000 0.3837 0.8467 0.5743 1.0000\n Ca Ca6 1.0000 0.5936 0.1533 0.1704 1.0000\n Ca Ca7 1.0000 0.3837 0.6533 0.9257 1.0000\n Ca Ca8 1.0000 0.0868 0.3467 0.0563 1.0000\n Ca Ca9 1.0000 0.7500 0.5000 0.3912 1.0000\n Ca Ca10 1.0000 0.7500 0.0000 0.1088 1.0000\n Ca Ca11 1.0000 0.2500 0.5000 0.6088 1.0000\n Ca Ca12 1.0000 0.2500 0.0000 0.8912 1.0000\n Ta Ta1 1.0000 0.7500 0.5000 0.7272 1.0000\n Ta Ta2 1.0000 0.7500 0.0000 0.7728 1.0000\n Ta Ta3 1.0000 0.9851 0.5000 0.3512 1.0000\n Ta Ta4 1.0000 0.0508 0.0000 0.3660 1.0000\n Ta Ta5 1.0000 0.5748 0.2500 0.7500 1.0000\n Ta Ta6 1.0000 0.9252 0.7500 0.7500 1.0000\n Ta Ta7 1.0000 0.4252 0.7500 0.2500 1.0000\n Ta Ta8 1.0000 0.0748 0.2500 0.2500 1.0000\n N N1 1.0000 0.7670 0.3401 0.6042 1.0000\n N N2 1.0000 0.7330 0.6599 0.6042 1.0000\n N N3 1.0000 0.7670 0.1599 0.8958 1.0000\n N N4 1.0000 0.7330 0.8401 0.8958 1.0000\n N N5 1.0000 0.2330 0.6599 0.3958 1.0000\n N N6 1.0000 0.8021 0.3401 0.3218 1.0000\n N N7 1.0000 0.2330 0.8401 0.1042 1.0000\n N N8 1.0000 0.2228 0.1599 0.4165 1.0000\n N N9 1.0000 0.4866 0.4329 0.8361 1.0000\n N N10 1.0000 0.0134 0.5671 0.8361 1.0000\n N N11 1.0000 0.4866 0.0671 0.6639 1.0000\n N N12 1.0000 0.0134 0.9329 0.6639 1.0000\n N N13 1.0000 0.5134 0.5671 0.1639 1.0000\n N N14 1.0000 0.9030 0.4329 0.8434 1.0000\n N N15 1.0000 0.5134 0.9329 0.3361 1.0000\n N N16 1.0000 0.6546 0.0671 0.7875 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "36241e9b-e085-4a32-895b-c59bde0c2de9", "mp_id": "mp-1246371", "action_prompt": "Rotate all surrounding atoms within 3.0583 angstrom of the center atom at index 27 by 63.1352 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu9As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9As4\n_chemical_formula_sum 'Cu36 As16'\n_cell_volume 726.7095\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.3290 0.6710 0.6710 1\n Cu Cu1 1 0.6436 0.0000 0.0000 1\n Cu Cu2 1 0.0000 0.0000 0.3564 1\n Cu Cu3 1 0.0000 0.0000 0.6436 1\n Cu Cu4 1 0.0000 0.6436 0.0000 1\n Cu Cu5 1 0.0000 0.3564 0.0000 1\n Cu Cu6 1 0.8535 0.5000 0.5000 1\n Cu Cu7 1 0.1465 0.5000 0.5000 1\n Cu Cu8 1 0.5000 0.5000 0.8535 1\n Cu Cu9 1 0.5000 0.5000 0.1465 1\n Cu Cu10 1 0.3564 0.0000 0.0000 1\n Cu Cu11 1 0.5000 0.8535 0.5000 1\n Cu Cu12 1 0.3202 0.3202 0.0278 1\n Cu Cu13 1 0.6798 0.0278 0.6798 1\n Cu Cu14 1 0.6798 0.9722 0.3202 1\n Cu Cu15 1 0.9722 0.6798 0.3202 1\n Cu Cu16 1 0.0278 0.6798 0.6798 1\n Cu Cu17 1 0.3202 0.6798 0.9722 1\n Cu Cu18 1 0.6798 0.3202 0.9722 1\n Cu Cu19 1 0.0278 0.3202 0.3202 1\n Cu Cu20 1 0.3202 0.0278 0.3202 1\n Cu Cu21 1 0.9722 0.3202 0.6798 1\n Cu Cu22 1 0.3202 0.9722 0.6798 1\n Cu Cu23 1 0.6798 0.6798 0.0278 1\n Cu Cu24 1 0.6710 0.6710 0.3290 1\n Cu Cu25 1 0.6710 0.3290 0.6710 1\n Cu Cu26 1 0.3290 0.3290 0.3290 1\n Cu Cu27 1 0.8304 0.1696 0.1696 1\n Cu Cu28 1 0.1696 0.1696 0.8304 1\n Cu Cu29 1 0.1696 0.8304 0.1696 1\n Cu Cu30 1 0.8304 0.8304 0.8304 1\n Cu Cu31 1 0.6021 0.3979 0.3979 1\n Cu Cu32 1 0.3979 0.3979 0.6021 1\n Cu Cu33 1 0.3979 0.6021 0.3979 1\n Cu Cu34 1 0.6021 0.6021 0.6021 1\n Cu Cu35 1 0.5000 0.1465 0.5000 1\n As As36 1 0.1274 0.1274 0.1274 1\n As As37 1 0.8726 0.1274 0.8726 1\n As As38 1 0.8726 0.8726 0.1274 1\n As As39 1 0.1274 0.8726 0.8726 1\n As As40 1 0.8062 0.4673 0.1938 1\n As As41 1 0.4673 0.8062 0.1938 1\n As As42 1 0.8062 0.5327 0.8062 1\n As As43 1 0.5327 0.8062 0.8062 1\n As As44 1 0.1938 0.8062 0.4673 1\n As As45 1 0.8062 0.1938 0.4673 1\n As As46 1 0.5327 0.1938 0.1938 1\n As As47 1 0.4673 0.1938 0.8062 1\n As As48 1 0.1938 0.4673 0.8062 1\n As As49 1 0.1938 0.5327 0.1938 1\n As As50 1 0.8062 0.8062 0.5327 1\n As As51 1 0.1938 0.1938 0.5327 1\n", "output": "data_image0\n_chemical_formula_structural Cu36As16\n_chemical_formula_sum \"Cu36 As16\"\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.3290 0.6710 0.6710 1.0000\n Cu Cu2 1.0000 0.5946 0.0000 0.2596 1.0000\n Cu Cu3 1.0000 0.6217 0.0000 0.9948 1.0000\n Cu Cu4 1.0000 0.0000 0.0000 0.6436 1.0000\n Cu Cu5 1.0000 0.0000 0.6436 0.0000 1.0000\n Cu Cu6 1.0000 0.3038 0.3564 0.8337 1.0000\n Cu Cu7 1.0000 0.8535 0.5000 0.5000 1.0000\n Cu Cu8 1.0000 0.1465 0.5000 0.5000 1.0000\n Cu Cu9 1.0000 0.5000 0.5000 0.8535 1.0000\n Cu Cu10 1.0000 0.5000 0.5000 0.1465 1.0000\n Cu Cu11 1.0000 0.3564 0.0000 0.0000 1.0000\n Cu Cu12 1.0000 0.5000 0.8535 0.5000 1.0000\n Cu Cu13 1.0000 0.3202 0.3202 0.0278 1.0000\n Cu Cu14 1.0000 0.6798 0.0278 0.6798 1.0000\n Cu Cu15 1.0000 0.8966 0.9722 0.3720 1.0000\n Cu Cu16 1.0000 0.9722 0.6798 0.3202 1.0000\n Cu Cu17 1.0000 0.0278 0.6798 0.6798 1.0000\n Cu Cu18 1.0000 0.3202 0.6798 0.9722 1.0000\n Cu Cu19 1.0000 0.4783 0.3202 0.6666 1.0000\n Cu Cu20 1.0000 0.6020 0.3202 0.9536 1.0000\n Cu Cu21 1.0000 0.3202 0.0278 0.3202 1.0000\n Cu Cu22 1.0000 0.9722 0.3202 0.6798 1.0000\n Cu Cu23 1.0000 0.3202 0.9722 0.6798 1.0000\n Cu Cu24 1.0000 0.6798 0.6798 0.0278 1.0000\n Cu Cu25 1.0000 0.6710 0.6710 0.3290 1.0000\n Cu Cu26 1.0000 0.6710 0.3290 0.6710 1.0000\n Cu Cu27 1.0000 0.3290 0.3290 0.3290 1.0000\n Cu Cu28 1.0000 0.8304 0.1696 0.1696 1.0000\n Cu Cu29 1.0000 0.1696 0.1696 0.8304 1.0000\n Cu Cu30 1.0000 0.1696 0.8304 0.1696 1.0000\n Cu Cu31 1.0000 0.8304 0.8304 0.8304 1.0000\n Cu Cu32 1.0000 0.6021 0.3979 0.3979 1.0000\n Cu Cu33 1.0000 0.3979 0.3979 0.6021 1.0000\n Cu Cu34 1.0000 0.3979 0.6021 0.3979 1.0000\n Cu Cu35 1.0000 0.6021 0.6021 0.6021 1.0000\n Cu Cu36 1.0000 0.5000 0.1465 0.5000 1.0000\n As As1 1.0000 0.4750 0.1274 0.7777 1.0000\n As As2 1.0000 0.4766 0.1274 0.4496 1.0000\n As As3 1.0000 0.8118 0.8726 0.1128 1.0000\n As As4 1.0000 0.1274 0.8726 0.8726 1.0000\n As As5 1.0000 0.8410 0.4673 0.2022 1.0000\n As As6 1.0000 0.4673 0.8062 0.1938 1.0000\n As As7 1.0000 0.8062 0.5327 0.8062 1.0000\n As As8 1.0000 0.5327 0.8062 0.8062 1.0000\n As As9 1.0000 0.1938 0.8062 0.4673 1.0000\n As As10 1.0000 0.0849 0.1938 0.3257 1.0000\n As As11 1.0000 0.7175 0.1938 0.4461 1.0000\n As As12 1.0000 0.4673 0.1938 0.8062 1.0000\n As As13 1.0000 0.1938 0.4673 0.8062 1.0000\n As As14 1.0000 0.1938 0.5327 0.1938 1.0000\n As As15 1.0000 0.8062 0.8062 0.5327 1.0000\n As As16 1.0000 0.1938 0.1938 0.5327 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "40231363-f477-443e-b08b-b050af3b5e00", "mp_id": "mp-1246720", "action_prompt": "Rotate all surrounding atoms within 3.6725 angstrom of the center atom at index 4 by 193.7478 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VZnN2\n_chemical_formula_sum 'V4 Zn4 N8'\n_cell_volume 188.8074\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5758 0.3761 0.9976 1\n V V1 1 0.4242 0.6239 0.4976 1\n V V2 1 0.9242 0.8761 0.4976 1\n V V3 1 0.0758 0.1239 0.9976 1\n Zn Zn4 1 0.5843 0.8772 0.0015 1\n Zn Zn5 1 0.4157 0.1228 0.5015 1\n Zn Zn6 1 0.9157 0.3772 0.5015 1\n Zn Zn7 1 0.0843 0.6228 0.0015 1\n N N8 1 0.5726 0.3874 0.3563 1\n N N9 1 0.4274 0.6126 0.8563 1\n N N10 1 0.9274 0.8874 0.8563 1\n N N11 1 0.0726 0.1126 0.3563 1\n N N12 1 0.6021 0.8607 0.3946 1\n N N13 1 0.3979 0.1393 0.8946 1\n N N14 1 0.8979 0.3607 0.8946 1\n N N15 1 0.1021 0.6393 0.3946 1\n", "output": "data_image0\n_chemical_formula_structural V4Zn4N8\n_chemical_formula_sum \"V4 Zn4 N8\"\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.3709 0.3761 0.0318 1.0000\n V V2 1.0000 0.6294 0.6239 0.4791 1.0000\n V V3 1.0000 0.1438 0.8761 0.6059 1.0000\n V V4 1.0000 0.8566 0.1239 0.9050 1.0000\n Zn Zn1 1.0000 0.5843 0.8772 0.0015 1.0000\n Zn Zn2 1.0000 0.6369 0.1228 0.4730 1.0000\n Zn Zn3 1.0000 0.9157 0.3772 0.5015 1.0000\n Zn Zn4 1.0000 0.0700 0.6228 0.8746 1.0000\n N N1 1.0000 0.5168 0.3874 0.6539 1.0000\n N N2 1.0000 0.5465 0.6126 0.1314 1.0000\n N N3 1.0000 0.0608 0.8874 0.2583 1.0000\n N N4 1.0000 0.0025 0.1126 0.5271 1.0000\n N N5 1.0000 0.4796 0.8607 0.6242 1.0000\n N N6 1.0000 0.5666 0.1393 0.0867 1.0000\n N N7 1.0000 0.0809 0.3607 0.2136 1.0000\n N N8 1.0000 0.1021 0.6393 0.3946 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "83a00054-bdd4-4648-996e-e3dfcfb8c0e4", "mp_id": "mp-1246726", "action_prompt": "Rotate all surrounding atoms within 2.5741 angstrom of the center atom at index 8 by 206.7827 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_DyMg2Mn3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyMg2Mn3S8\n_chemical_formula_sum 'Dy1 Mg2 Mn3 S8'\n_cell_volume 291.4138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8744 0.8745 0.8745 1\n Mg Mg2 1 0.1256 0.1255 0.1255 1\n Mn Mn3 1 0.5000 0.5000 1.0000 1\n Mn Mn4 1 1.0000 0.5001 0.5000 1\n Mn Mn5 1 0.5001 1.0000 0.5000 1\n S S6 1 0.7402 0.7402 0.7401 1\n S S7 1 0.2456 0.2454 0.7199 1\n S S8 1 0.2455 0.7199 0.2454 1\n S S9 1 0.7198 0.2455 0.2455 1\n S S10 1 0.7544 0.2801 0.7546 1\n S S11 1 0.2802 0.7545 0.7545 1\n S S12 1 0.2598 0.2598 0.2599 1\n S S13 1 0.7544 0.7546 0.2801 1\n", "output": "data_image0\n_chemical_formula_structural DyMg2Mn3S8\n_chemical_formula_sum \"Dy1 Mg2 Mn3 S8\"\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8744 0.8745 0.8745 1.0000\n Mg Mg2 1.0000 0.3555 0.0966 0.6565 1.0000\n Mn Mn1 1.0000 0.8609 0.2419 0.5547 1.0000\n Mn Mn2 1.0000 0.9568 0.0024 0.0821 1.0000\n Mn Mn3 1.0000 0.5001 1.0000 0.5000 1.0000\n S S1 1.0000 0.7402 0.7402 0.7401 1.0000\n S S2 1.0000 0.2456 0.2454 0.7199 1.0000\n S S3 1.0000 0.2455 0.7199 0.2454 1.0000\n S S4 1.0000 0.7198 0.2455 0.2455 1.0000\n S S5 1.0000 0.7544 0.2801 0.7546 1.0000\n S S6 1.0000 0.2802 0.7545 0.7545 1.0000\n S S7 1.0000 0.2598 0.2598 0.2599 1.0000\n S S8 1.0000 0.7544 0.7546 0.2801 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5fe57c6a-728d-4ff0-a4e2-ebd1ef797264", "mp_id": "mp-1246860", "action_prompt": "Rotate all surrounding atoms within 2.5723 angstrom of the center atom at index 7 by 168.0471 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3(TiN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(TiN2)2\n_chemical_formula_sum 'Sr6 Ti4 N8'\n_cell_volume 298.9422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2317 0.9827 0.0478 1\n Sr Sr1 1 0.7683 0.7511 0.4522 1\n Sr Sr2 1 0.7683 0.0173 0.9522 1\n Sr Sr3 1 0.2317 0.2489 0.5478 1\n Sr Sr4 1 0.0000 0.6049 0.7500 1\n Sr Sr5 1 0.0000 0.3951 0.2500 1\n Ti Ti6 1 0.5939 0.1792 0.5834 1\n Ti Ti7 1 0.4061 0.5853 0.9166 1\n Ti Ti8 1 0.4061 0.8208 0.4166 1\n Ti Ti9 1 0.5939 0.4147 0.0834 1\n N N10 1 0.2685 0.9553 0.5269 1\n N N11 1 0.7315 0.6869 0.9731 1\n N N12 1 0.7315 0.0447 0.4731 1\n N N13 1 0.2685 0.3131 0.0269 1\n N N14 1 0.6620 0.2647 0.9095 1\n N N15 1 0.3380 0.6027 0.5905 1\n N N16 1 0.3380 0.7353 0.0905 1\n N N17 1 0.6620 0.3973 0.4095 1\n", "output": "data_image0\n_chemical_formula_structural Sr6Ti4N8\n_chemical_formula_sum \"Sr6 Ti4 N8\"\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2317 0.9827 0.0478 1.0000\n Sr Sr2 1.0000 0.7683 0.7511 0.4522 1.0000\n Sr Sr3 1.0000 0.7683 0.0173 0.9522 1.0000\n Sr Sr4 1.0000 0.2317 0.2489 0.5478 1.0000\n Sr Sr5 1.0000 1.0000 0.6049 0.7500 1.0000\n Sr Sr6 1.0000 0.0000 0.3951 0.2500 1.0000\n Ti Ti1 1.0000 0.5939 0.1792 0.5834 1.0000\n Ti Ti2 1.0000 0.4061 0.5853 0.9166 1.0000\n Ti Ti3 1.0000 0.4061 0.8208 0.4166 1.0000\n Ti Ti4 1.0000 0.5939 0.4147 0.0834 1.0000\n N N1 1.0000 0.2685 0.9553 0.5269 1.0000\n N N2 1.0000 0.0742 0.4355 0.9731 1.0000\n N N3 1.0000 0.7315 0.0447 0.4731 1.0000\n N N4 1.0000 0.3857 0.7865 0.0269 1.0000\n N N5 1.0000 0.6620 0.2647 0.9095 1.0000\n N N6 1.0000 0.4558 0.5668 0.5905 1.0000\n N N7 1.0000 0.4467 0.4291 0.0905 1.0000\n N N8 1.0000 0.6620 0.3973 0.4095 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f9b5d965-a12a-4bcd-9bdb-1a38b1a03b1e", "mp_id": "mp-1247094", "action_prompt": "Rotate all surrounding atoms within 2.9852 angstrom of the center atom at index 7 by 122.7365 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YMg2V3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg2V3S8\n_chemical_formula_sum 'Y1 Mg2 V3 S8'\n_cell_volume 290.0689\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8736 0.8738 0.8739 1\n Mg Mg2 1 0.1264 0.1262 0.1261 1\n V V3 1 0.5001 0.5000 0.9999 1\n V V4 1 0.9999 0.4999 0.5001 1\n V V5 1 0.5000 0.0001 0.5000 1\n S S6 1 0.7378 0.7401 0.7373 1\n S S7 1 0.2447 0.2451 0.7230 1\n S S8 1 0.2463 0.7229 0.2456 1\n S S9 1 0.7228 0.2455 0.2446 1\n S S10 1 0.7537 0.2771 0.7544 1\n S S11 1 0.2772 0.7545 0.7554 1\n S S12 1 0.2622 0.2600 0.2626 1\n S S13 1 0.7553 0.7550 0.2771 1\n", "output": "data_image0\n_chemical_formula_structural YMg2V3S8\n_chemical_formula_sum \"Y1 Mg2 V3 S8\"\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.4893 0.9557 0.5000 1.0000\n Mg Mg1 1.0000 0.8736 0.8738 0.8739 1.0000\n Mg Mg2 1.0000 0.1443 0.0979 0.1261 1.0000\n V V1 1.0000 0.5001 0.5000 0.9999 1.0000\n V V2 1.0000 0.4714 0.4636 0.5001 1.0000\n V V3 1.0000 0.0003 0.4787 0.5000 1.0000\n S S1 1.0000 0.7378 0.7401 0.7373 1.0000\n S S2 1.0000 0.2447 0.2451 0.7230 1.0000\n S S3 1.0000 0.2463 0.7229 0.2456 1.0000\n S S4 1.0000 0.7228 0.2455 0.2446 1.0000\n S S5 1.0000 0.7537 0.2771 0.7544 1.0000\n S S6 1.0000 0.2772 0.7545 0.7554 1.0000\n S S7 1.0000 0.2622 0.2600 0.2626 1.0000\n S S8 1.0000 0.7553 0.7550 0.2771 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a3b017bb-3140-4be2-be98-7fe6bab7abf3", "mp_id": "mp-1247286", "action_prompt": "Rotate all surrounding atoms within 2.4181 angstrom of the center atom at index 4 by 55.0753 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_In7SiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In7SiN6\n_chemical_formula_sum 'In28 Si4 N24'\n_cell_volume 963.2014\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0243 0.7681 0.9801 1\n In In1 1 0.4757 0.7319 0.4801 1\n In In2 1 0.5243 0.7319 0.0199 1\n In In3 1 0.9757 0.7681 0.5199 1\n In In4 1 0.9757 0.2319 0.0199 1\n In In5 1 0.5243 0.2681 0.5199 1\n In In6 1 0.4757 0.2681 0.9801 1\n In In7 1 0.0243 0.2319 0.4801 1\n In In8 1 0.2220 0.6449 0.5876 1\n In In9 1 0.2780 0.8551 0.0876 1\n In In10 1 0.7220 0.8551 0.4124 1\n In In11 1 0.7780 0.6449 0.9124 1\n In In12 1 0.7780 0.3551 0.4124 1\n In In13 1 0.7220 0.1449 0.9124 1\n In In14 1 0.2780 0.1449 0.5876 1\n In In15 1 0.2220 0.3551 0.0876 1\n In In16 1 0.2184 0.5620 0.8309 1\n In In17 1 0.2816 0.9380 0.3309 1\n In In18 1 0.7184 0.9380 0.1691 1\n In In19 1 0.7816 0.5620 0.6691 1\n In In20 1 0.7816 0.4380 0.1691 1\n In In21 1 0.7184 0.0620 0.6691 1\n In In22 1 0.2816 0.0620 0.8309 1\n In In23 1 0.2184 0.4380 0.3309 1\n In In24 1 0.0000 0.3703 0.7500 1\n In In25 1 0.5000 0.1297 0.2500 1\n In In26 1 0.0000 0.6297 0.2500 1\n In In27 1 0.5000 0.8703 0.7500 1\n Si Si28 1 0.0000 0.9800 0.7500 1\n Si Si29 1 0.5000 0.5200 0.2500 1\n Si Si30 1 0.0000 0.0200 0.2500 1\n Si Si31 1 0.5000 0.4800 0.7500 1\n N N32 1 0.1185 0.8683 0.8240 1\n N N33 1 0.3815 0.6317 0.3240 1\n N N34 1 0.6185 0.6317 0.1760 1\n N N35 1 0.8815 0.8683 0.6760 1\n N N36 1 0.8815 0.1317 0.1760 1\n N N37 1 0.6185 0.3683 0.6760 1\n N N38 1 0.3815 0.3683 0.8240 1\n N N39 1 0.1185 0.1317 0.3240 1\n N N40 1 0.2015 0.3882 0.5032 1\n N N41 1 0.2985 0.1118 0.0032 1\n N N42 1 0.7015 0.1118 0.4968 1\n N N43 1 0.7985 0.3882 0.9968 1\n N N44 1 0.7985 0.6118 0.4968 1\n N N45 1 0.7015 0.8882 0.9968 1\n N N46 1 0.2985 0.8882 0.5032 1\n N N47 1 0.2015 0.6118 0.0032 1\n N N48 1 0.4243 0.6293 0.6532 1\n N N49 1 0.0757 0.8707 0.1532 1\n N N50 1 0.9243 0.8707 0.3468 1\n N N51 1 0.5757 0.6293 0.8468 1\n N N52 1 0.5757 0.3707 0.3468 1\n N N53 1 0.9243 0.1293 0.8468 1\n N N54 1 0.0757 0.1293 0.6532 1\n N N55 1 0.4243 0.3707 0.1532 1\n", "output": "data_image0\n_chemical_formula_structural In28Si4N24\n_chemical_formula_sum \"In28 Si4 N24\"\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.0243 0.7681 0.9801 1.0000\n In In2 1.0000 0.4757 0.7319 0.4801 1.0000\n In In3 1.0000 0.5243 0.7319 0.0199 1.0000\n In In4 1.0000 0.9757 0.7681 0.5199 1.0000\n In In5 1.0000 0.9757 0.2319 0.0199 1.0000\n In In6 1.0000 0.5243 0.2681 0.5199 1.0000\n In In7 1.0000 0.4757 0.2681 0.9801 1.0000\n In In8 1.0000 0.0243 0.2319 0.4801 1.0000\n In In9 1.0000 0.2220 0.6449 0.5876 1.0000\n In In10 1.0000 0.2780 0.8551 0.0876 1.0000\n In In11 1.0000 0.7220 0.8551 0.4124 1.0000\n In In12 1.0000 0.7780 0.6449 0.9124 1.0000\n In In13 1.0000 0.7780 0.3551 0.4124 1.0000\n In In14 1.0000 0.7220 0.1449 0.9124 1.0000\n In In15 1.0000 0.2780 0.1449 0.5876 1.0000\n In In16 1.0000 0.2220 0.3551 0.0876 1.0000\n In In17 1.0000 0.2184 0.5620 0.8309 1.0000\n In In18 1.0000 0.2816 0.9380 0.3309 1.0000\n In In19 1.0000 0.7184 0.9380 0.1691 1.0000\n In In20 1.0000 0.7816 0.5620 0.6691 1.0000\n In In21 1.0000 0.7816 0.4380 0.1691 1.0000\n In In22 1.0000 0.7184 0.0620 0.6691 1.0000\n In In23 1.0000 0.2816 0.0620 0.8309 1.0000\n In In24 1.0000 0.2184 0.4380 0.3309 1.0000\n In In25 1.0000 0.0000 0.3703 0.7500 1.0000\n In In26 1.0000 0.5000 0.1297 0.2500 1.0000\n In In27 1.0000 0.0000 0.6297 0.2500 1.0000\n In In28 1.0000 0.5000 0.8703 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.9800 0.7500 1.0000\n Si Si2 1.0000 0.5000 0.5200 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.0200 0.2500 1.0000\n Si Si4 1.0000 0.5000 0.4800 0.7500 1.0000\n N N1 1.0000 0.1185 0.8683 0.8240 1.0000\n N N2 1.0000 0.3815 0.6317 0.3240 1.0000\n N N3 1.0000 0.6185 0.6317 0.1760 1.0000\n N N4 1.0000 0.8815 0.8683 0.6760 1.0000\n N N5 1.0000 0.8815 0.3845 0.1594 1.0000\n N N6 1.0000 0.6185 0.3683 0.6760 1.0000\n N N7 1.0000 0.3815 0.3683 0.8240 1.0000\n N N8 1.0000 0.1185 0.1317 0.3240 1.0000\n N N9 1.0000 0.2015 0.3882 0.5032 1.0000\n N N10 1.0000 0.2985 0.1118 0.0032 1.0000\n N N11 1.0000 0.7015 0.1118 0.4968 1.0000\n N N12 1.0000 0.7985 0.6352 0.5011 1.0000\n N N13 1.0000 0.7985 0.6118 0.4968 1.0000\n N N14 1.0000 0.7015 0.8882 0.9968 1.0000\n N N15 1.0000 0.2985 0.8882 0.5032 1.0000\n N N16 1.0000 0.2015 0.6118 0.0032 1.0000\n N N17 1.0000 0.4243 0.6293 0.6532 1.0000\n N N18 1.0000 0.0757 0.8707 0.1532 1.0000\n N N19 1.0000 0.9243 0.8707 0.3468 1.0000\n N N20 1.0000 0.5757 0.6293 0.8468 1.0000\n N N21 1.0000 0.5757 0.3707 0.3468 1.0000\n N N22 1.0000 0.9243 0.2852 0.5446 1.0000\n N N23 1.0000 0.0757 0.1293 0.6532 1.0000\n N N24 1.0000 0.4243 0.3707 0.1532 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d29e8960-6722-4852-a6a4-e84ae1377536", "mp_id": "mp-1247309", "action_prompt": "Rotate all surrounding atoms within 3.5897 angstrom of the center atom at index 7 by 48.8825 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La3Mg2TiS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Mg2TiS8\n_chemical_formula_sum 'La3 Mg2 Ti1 S8'\n_cell_volume 364.7815\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 1.0000 0.5000 0.5000 1\n Mg Mg3 1 0.8752 0.8745 0.8752 1\n Mg Mg4 1 0.1248 0.1255 0.1248 1\n Ti Ti5 1 0.5000 1.0000 0.5000 1\n S S6 1 0.7296 0.7777 0.7295 1\n S S7 1 0.2704 0.2223 0.7368 1\n S S8 1 0.2514 0.7457 0.2514 1\n S S9 1 0.7367 0.2221 0.2706 1\n S S10 1 0.7486 0.2543 0.7485 1\n S S11 1 0.2633 0.7779 0.7294 1\n S S12 1 0.2704 0.2223 0.2705 1\n S S13 1 0.7296 0.7777 0.2632 1\n", "output": "data_image0\n_chemical_formula_structural La3Mg2TiS8\n_chemical_formula_sum \"La3 Mg2 Ti1 S8\"\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4580 0.3906 0.8126 1.0000\n La La2 1.0000 0.5000 0.5000 6e-06 1.0000\n La La3 1.0000 0.6363 0.2286 0.2755 1.0000\n Mg Mg1 1.0000 0.8752 0.8745 0.8752 1.0000\n Mg Mg2 1.0000 0.7534 0.2142 0.8715 1.0000\n Ti Ti1 1.0000 0.2972 0.8095 0.0441 1.0000\n S S1 1.0000 0.7296 0.7777 0.7295 1.0000\n S S2 1.0000 0.2704 0.2223 0.7368 1.0000\n S S3 1.0000 0.2514 0.7457 0.2514 1.0000\n S S4 1.0000 0.7367 0.2221 0.2706 1.0000\n S S5 1.0000 0.7486 0.2543 0.7485 1.0000\n S S6 1.0000 0.2633 0.7779 0.7294 1.0000\n S S7 1.0000 0.2704 0.2223 0.2705 1.0000\n S S8 1.0000 0.7296 0.7777 0.2632 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d89a5eaf-1e82-4847-8b48-8448428dcbdc", "mp_id": "mp-1247354", "action_prompt": "Rotate all surrounding atoms within 2.9884 angstrom of the center atom at index 2 by 163.4048 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Re(C2N3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re(C2N3)3\n_chemical_formula_sum 'Re2 C12 N18'\n_cell_volume 532.1901\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0000 0.2803 0.2500 1\n Re Re1 1 0.0000 0.7197 0.7500 1\n C C2 1 0.6811 0.7851 0.2500 1\n C C3 1 0.6811 0.5338 0.7500 1\n C C4 1 0.3189 0.2149 0.7500 1\n C C5 1 0.3189 0.4662 0.2500 1\n C C6 1 0.6818 0.3036 0.9086 1\n C C7 1 0.6818 0.0146 0.0914 1\n C C8 1 0.6818 0.3036 0.5914 1\n C C9 1 0.6818 0.0146 0.4086 1\n C C10 1 0.3182 0.6964 0.0914 1\n C C11 1 0.3182 0.9854 0.9086 1\n C C12 1 0.3182 0.6964 0.4086 1\n C C13 1 0.3182 0.9854 0.5914 1\n N N14 1 0.0000 0.5775 0.2500 1\n N N15 1 0.0000 0.4225 0.7500 1\n N N16 1 0.3808 0.9753 0.2500 1\n N N17 1 0.3808 0.6439 0.7500 1\n N N18 1 0.6192 0.0247 0.7500 1\n N N19 1 0.6192 0.3561 0.2500 1\n N N20 1 0.0000 0.1197 0.9570 1\n N N21 1 0.0000 0.8803 0.0430 1\n N N22 1 0.0000 0.1197 0.5430 1\n N N23 1 0.0000 0.8803 0.4570 1\n N N24 1 0.3833 0.4733 0.8670 1\n N N25 1 0.3833 0.1433 0.1330 1\n N N26 1 0.3833 0.4733 0.6330 1\n N N27 1 0.3833 0.1433 0.3670 1\n N N28 1 0.6167 0.5267 0.1330 1\n N N29 1 0.6167 0.8567 0.8670 1\n N N30 1 0.6167 0.5267 0.3670 1\n N N31 1 0.6167 0.8567 0.6330 1\n", "output": "data_image0\n_chemical_formula_structural Re2C12N18\n_chemical_formula_sum \"Re2 C12 N18\"\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.0000 0.2803 0.2500 1.0000\n Re Re2 1.0000 0.0000 0.7197 0.7500 1.0000\n C C1 1.0000 0.6811 0.7851 0.2500 1.0000\n C C2 1.0000 0.6811 0.5338 0.7500 1.0000\n C C3 1.0000 0.3189 0.2149 0.7500 1.0000\n C C4 1.0000 0.4900 0.3872 0.2500 1.0000\n C C5 1.0000 0.6818 0.3036 0.9086 1.0000\n C C6 1.0000 0.6818 0.0146 0.0914 1.0000\n C C7 1.0000 0.6818 0.3036 0.5914 1.0000\n C C8 1.0000 0.6818 0.0146 0.4086 1.0000\n C C9 1.0000 0.3182 0.6964 0.0914 1.0000\n C C10 1.0000 0.3182 0.9854 0.9086 1.0000\n C C11 1.0000 0.3182 0.6964 0.4086 1.0000\n C C12 1.0000 0.3182 0.9854 0.5914 1.0000\n N N1 1.0000 0.7439 0.3306 0.2500 1.0000\n N N2 1.0000 0.0000 0.4225 0.7500 1.0000\n N N3 1.0000 0.0121 0.6039 0.2500 1.0000\n N N4 1.0000 0.3808 0.6439 0.7500 1.0000\n N N5 1.0000 0.6192 0.0247 0.7500 1.0000\n N N6 1.0000 0.6192 0.3561 0.2500 1.0000\n N N7 1.0000 0.0000 0.1197 0.9570 1.0000\n N N8 1.0000 0.0000 0.8803 0.0430 1.0000\n N N9 1.0000 0.0000 0.1197 0.5430 1.0000\n N N10 1.0000 0.0000 0.8803 0.4570 1.0000\n N N11 1.0000 0.3833 0.4733 0.8670 1.0000\n N N12 1.0000 0.3833 0.1433 0.1330 1.0000\n N N13 1.0000 0.3833 0.4733 0.6330 1.0000\n N N14 1.0000 0.3833 0.1433 0.3670 1.0000\n N N15 1.0000 0.6167 0.5267 0.1330 1.0000\n N N16 1.0000 0.6167 0.8567 0.8670 1.0000\n N N17 1.0000 0.6167 0.5267 0.3670 1.0000\n N N18 1.0000 0.6167 0.8567 0.6330 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2bf527b0-0d27-4ac6-b09d-e3d5bc25d02c", "mp_id": "mp-1247634", "action_prompt": "Rotate all surrounding atoms within 2.3544 angstrom of the center atom at index 38 by 125.7510 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca4TiMn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiMn3O10\n_chemical_formula_sum 'Ca16 Ti4 Mn12 O40'\n_cell_volume 965.0183\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0600 0.9795 0.1196 1\n Ca Ca1 1 0.0428 0.9829 0.6198 1\n Ca Ca2 1 0.9673 0.5412 0.1239 1\n Ca Ca3 1 0.9648 0.5498 0.6259 1\n Ca Ca4 1 0.9947 0.5152 0.3716 1\n Ca Ca5 1 0.9572 0.5239 0.8694 1\n Ca Ca6 1 0.0194 0.9600 0.3883 1\n Ca Ca7 1 0.0160 0.9531 0.8781 1\n Ca Ca8 1 0.4597 0.2468 0.3949 1\n Ca Ca9 1 0.5255 0.2442 0.8847 1\n Ca Ca10 1 0.5297 0.7614 0.3805 1\n Ca Ca11 1 0.4916 0.7318 0.8644 1\n Ca Ca12 1 0.4614 0.2278 0.1217 1\n Ca Ca13 1 0.4784 0.2259 0.6199 1\n Ca Ca14 1 0.5088 0.7636 0.1269 1\n Ca Ca15 1 0.5206 0.7833 0.6206 1\n Ti Ti16 1 0.5308 0.9863 0.9943 1\n Ti Ti17 1 0.0346 0.2411 0.9789 1\n Ti Ti18 1 0.8942 0.2621 0.2419 1\n Ti Ti19 1 0.5555 0.9917 0.2542 1\n Mn Mn20 1 0.5171 0.0025 0.4980 1\n Mn Mn21 1 0.4471 0.5000 0.9938 1\n Mn Mn22 1 0.4731 0.5042 0.4945 1\n Mn Mn23 1 0.0221 0.2337 0.5168 1\n Mn Mn24 1 0.9827 0.7425 0.0011 1\n Mn Mn25 1 0.0063 0.7474 0.5020 1\n Mn Mn26 1 0.9072 0.2734 0.7378 1\n Mn Mn27 1 0.0156 0.7479 0.2481 1\n Mn Mn28 1 0.0074 0.7564 0.7490 1\n Mn Mn29 1 0.5343 0.0018 0.7556 1\n Mn Mn30 1 0.5141 0.5023 0.2548 1\n Mn Mn31 1 0.4951 0.5048 0.7434 1\n O O32 1 0.1941 0.5698 0.2485 1\n O O33 1 0.1883 0.5939 0.7581 1\n O O34 1 0.7365 0.3852 0.1851 1\n O O35 1 0.7075 0.4000 0.6718 1\n O O36 1 0.8253 0.9182 0.2297 1\n O O37 1 0.8392 0.9073 0.7401 1\n O O38 1 0.6059 0.1706 0.2588 1\n O O39 1 0.5901 0.1758 0.7541 1\n O O40 1 0.7118 0.6560 0.2307 1\n O O41 1 0.7094 0.6583 0.7280 1\n O O42 1 0.3097 0.8686 0.2623 1\n O O43 1 0.2990 0.8618 0.7803 1\n O O44 1 0.2923 0.3541 0.5158 1\n O O45 1 0.2346 0.3542 0.0343 1\n O O46 1 0.3007 0.8546 0.4837 1\n O O47 1 0.3244 0.8599 0.9773 1\n O O48 1 0.7286 0.1996 0.0107 1\n O O49 1 0.7027 0.1638 0.5024 1\n O O50 1 0.6766 0.6278 0.0342 1\n O O51 1 0.7024 0.6375 0.5225 1\n O O52 1 0.8110 0.9015 0.0139 1\n O O53 1 0.8003 0.8918 0.5140 1\n O O54 1 0.2307 0.0995 0.4723 1\n O O55 1 0.2242 0.1093 0.9715 1\n O O56 1 0.1822 0.5966 0.4938 1\n O O57 1 0.1567 0.5971 0.9868 1\n O O58 1 0.6054 0.9882 0.3697 1\n O O59 1 0.6153 0.0216 0.8804 1\n O O60 1 0.5934 0.4538 0.3794 1\n O O61 1 0.5563 0.4589 0.8708 1\n O O62 1 0.4738 0.0116 0.1191 1\n O O63 1 0.4621 0.9988 0.6347 1\n O O64 1 0.0792 0.1794 0.1699 1\n O O65 1 0.0736 0.1938 0.6427 1\n O O66 1 0.0852 0.7560 0.1230 1\n O O67 1 0.0864 0.7587 0.6281 1\n O O68 1 0.0516 0.3021 0.3397 1\n O O69 1 0.0047 0.2976 0.8686 1\n O O70 1 0.9483 0.7455 0.3717 1\n O O71 1 0.9129 0.7431 0.8773 1\n", "output": "data_image0\n_chemical_formula_structural Ca16Ti4Mn12O40\n_chemical_formula_sum \"Ca16 Ti4 Mn12 O40\"\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0600 0.9795 0.1196 1.0000\n Ca Ca2 1.0000 0.0428 0.9829 0.6198 1.0000\n Ca Ca3 1.0000 0.9673 0.5412 0.1239 1.0000\n Ca Ca4 1.0000 0.9648 0.5498 0.6259 1.0000\n Ca Ca5 1.0000 0.9947 0.5152 0.3716 1.0000\n Ca Ca6 1.0000 0.9572 0.5239 0.8694 1.0000\n Ca Ca7 1.0000 0.0194 0.9600 0.3883 1.0000\n Ca Ca8 1.0000 0.0160 0.9531 0.8781 1.0000\n Ca Ca9 1.0000 0.4597 0.2468 0.3949 1.0000\n Ca Ca10 1.0000 0.5255 0.2442 0.8847 1.0000\n Ca Ca11 1.0000 0.5297 0.7614 0.3805 1.0000\n Ca Ca12 1.0000 0.4916 0.7318 0.8644 1.0000\n Ca Ca13 1.0000 0.4614 0.2278 0.1217 1.0000\n Ca Ca14 1.0000 0.4784 0.2259 0.6199 1.0000\n Ca Ca15 1.0000 0.5088 0.7636 0.1269 1.0000\n Ca Ca16 1.0000 0.5206 0.7833 0.6206 1.0000\n Ti Ti1 1.0000 0.5308 0.9863 0.9943 1.0000\n Ti Ti2 1.0000 0.0346 0.2411 0.9789 1.0000\n Ti Ti3 1.0000 0.2994 0.2324 0.2419 1.0000\n Ti Ti4 1.0000 0.3167 0.6438 0.2542 1.0000\n Mn Mn1 1.0000 0.5171 0.0025 0.4980 1.0000\n Mn Mn2 1.0000 0.4471 0.5000 0.9938 1.0000\n Mn Mn3 1.0000 0.4731 0.5042 0.4945 1.0000\n Mn Mn4 1.0000 0.0221 0.2337 0.5168 1.0000\n Mn Mn5 1.0000 0.9827 0.7425 0.0011 1.0000\n Mn Mn6 1.0000 0.0063 0.7474 0.5020 1.0000\n Mn Mn7 1.0000 0.9072 0.2734 0.7378 1.0000\n Mn Mn8 1.0000 0.0156 0.7479 0.2481 1.0000\n Mn Mn9 1.0000 0.0074 0.7564 0.7490 1.0000\n Mn Mn10 1.0000 0.5343 0.0018 0.7556 1.0000\n Mn Mn11 1.0000 0.5141 0.5023 0.2548 1.0000\n Mn Mn12 1.0000 0.4951 0.5048 0.7434 1.0000\n O O1 1.0000 0.1941 0.5698 0.2485 1.0000\n O O2 1.0000 0.1883 0.5939 0.7581 1.0000\n O O3 1.0000 0.7365 0.3852 0.1851 1.0000\n O O4 1.0000 0.7075 0.4000 0.6718 1.0000\n O O5 1.0000 0.8253 0.9182 0.2297 1.0000\n O O6 1.0000 0.8392 0.9073 0.7401 1.0000\n O O7 1.0000 0.6059 0.1706 0.2588 1.0000\n O O8 1.0000 0.5901 0.1758 0.7541 1.0000\n O O9 1.0000 0.7118 0.6560 0.2307 1.0000\n O O10 1.0000 0.7094 0.6583 0.7280 1.0000\n O O11 1.0000 0.3097 0.8686 0.2623 1.0000\n O O12 1.0000 0.2990 0.8618 0.7803 1.0000\n O O13 1.0000 0.2923 0.3541 0.5158 1.0000\n O O14 1.0000 0.2346 0.3542 0.0343 1.0000\n O O15 1.0000 0.3007 0.8546 0.4837 1.0000\n O O16 1.0000 0.3244 0.8599 0.9773 1.0000\n O O17 1.0000 0.7286 0.1996 0.0107 1.0000\n O O18 1.0000 0.7027 0.1638 0.5024 1.0000\n O O19 1.0000 0.6766 0.6278 0.0342 1.0000\n O O20 1.0000 0.7024 0.6375 0.5225 1.0000\n O O21 1.0000 0.8110 0.9015 0.0139 1.0000\n O O22 1.0000 0.8003 0.8918 0.5140 1.0000\n O O23 1.0000 0.2307 0.0995 0.4723 1.0000\n O O24 1.0000 0.2242 0.1093 0.9715 1.0000\n O O25 1.0000 0.1822 0.5966 0.4938 1.0000\n O O26 1.0000 0.1567 0.5971 0.9868 1.0000\n O O27 1.0000 0.6054 0.9882 0.3697 1.0000\n O O28 1.0000 0.6153 0.0216 0.8804 1.0000\n O O29 1.0000 0.5934 0.4538 0.3794 1.0000\n O O30 1.0000 0.5563 0.4589 0.8708 1.0000\n O O31 1.0000 0.4738 0.0116 0.1191 1.0000\n O O32 1.0000 0.4621 0.9988 0.6347 1.0000\n O O33 1.0000 0.0792 0.1794 0.1699 1.0000\n O O34 1.0000 0.0736 0.1938 0.6427 1.0000\n O O35 1.0000 0.0852 0.7560 0.1230 1.0000\n O O36 1.0000 0.0864 0.7587 0.6281 1.0000\n O O37 1.0000 0.0516 0.3021 0.3397 1.0000\n O O38 1.0000 0.0047 0.2976 0.8686 1.0000\n O O39 1.0000 0.9483 0.7455 0.3717 1.0000\n O O40 1.0000 0.9129 0.7431 0.8773 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f4328701-0467-454c-bf9c-090c57fb8397", "mp_id": "mp-1247690", "action_prompt": "Rotate all surrounding atoms within 3.8502 angstrom of the center atom at index 39 by 97.3155 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCa7Mn8O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum 'Sr1 Ca7 Mn8 O24'\n_cell_volume 442.2645\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.2500 0.2500 0.7500 1\n Ca Ca2 1 0.2500 0.7500 0.2500 1\n Ca Ca3 1 0.2500 0.7500 0.7500 1\n Ca Ca4 1 0.7500 0.2500 0.2500 1\n Ca Ca5 1 0.7500 0.2500 0.7500 1\n Ca Ca6 1 0.7500 0.7500 0.2500 1\n Ca Ca7 1 0.7500 0.7500 0.7500 1\n Mn Mn8 1 0.9996 0.9996 0.9996 1\n Mn Mn9 1 0.9996 0.9996 0.5004 1\n Mn Mn10 1 0.9996 0.5004 0.9996 1\n Mn Mn11 1 0.9996 0.5004 0.5004 1\n Mn Mn12 1 0.5004 0.9996 0.9996 1\n Mn Mn13 1 0.5004 0.9996 0.5004 1\n Mn Mn14 1 0.5004 0.5004 0.9996 1\n Mn Mn15 1 0.5004 0.5004 0.5004 1\n O O16 1 0.9983 0.9983 0.2500 1\n O O17 1 0.9999 0.9999 0.7500 1\n O O18 1 0.9983 0.5017 0.2500 1\n O O19 1 0.9999 0.5001 0.7500 1\n O O20 1 0.5017 0.9983 0.2500 1\n O O21 1 0.5001 0.9999 0.7500 1\n O O22 1 0.5017 0.5017 0.2500 1\n O O23 1 0.5001 0.5001 0.7500 1\n O O24 1 0.2500 0.9983 0.9983 1\n O O25 1 0.2500 0.9983 0.5017 1\n O O26 1 0.2500 0.5017 0.9983 1\n O O27 1 0.2500 0.5017 0.5017 1\n O O28 1 0.7500 0.9999 0.9999 1\n O O29 1 0.7500 0.9999 0.5001 1\n O O30 1 0.7500 0.5001 0.9999 1\n O O31 1 0.7500 0.5001 0.5001 1\n O O32 1 0.9983 0.2500 0.9983 1\n O O33 1 0.9983 0.2500 0.5017 1\n O O34 1 0.9999 0.7500 0.9999 1\n O O35 1 0.9999 0.7500 0.5001 1\n O O36 1 0.5017 0.2500 0.9983 1\n O O37 1 0.5017 0.2500 0.5017 1\n O O38 1 0.5001 0.7500 0.9999 1\n O O39 1 0.5001 0.7500 0.5001 1\n", "output": "data_image0\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24\"\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.7500 1.0000\n Ca Ca2 1.0000 0.2500 0.9981 0.5320 1.0000\n Ca Ca3 1.0000 0.2500 0.5021 0.4683 1.0000\n Ca Ca4 1.0000 0.7500 0.2500 0.2500 1.0000\n Ca Ca5 1.0000 0.7500 0.2500 0.7500 1.0000\n Ca Ca6 1.0000 0.7500 0.9981 0.5320 1.0000\n Ca Ca7 1.0000 0.7500 0.5021 0.4683 1.0000\n Mn Mn1 1.0000 0.9996 0.9996 0.9996 1.0000\n Mn Mn2 1.0000 0.9996 0.9996 0.5004 1.0000\n Mn Mn3 1.0000 0.9996 0.5004 0.9996 1.0000\n Mn Mn4 1.0000 0.9996 0.5004 0.5004 1.0000\n Mn Mn5 1.0000 0.5004 0.9996 0.9996 1.0000\n Mn Mn6 1.0000 0.5004 0.7180 0.7477 1.0000\n Mn Mn7 1.0000 0.5004 0.5004 0.9996 1.0000\n Mn Mn8 1.0000 0.5004 0.7815 0.2525 1.0000\n O O1 1.0000 0.9983 0.9983 0.2500 1.0000\n O O2 1.0000 0.9999 0.9999 0.7500 1.0000\n O O3 1.0000 0.9983 0.5017 0.2500 1.0000\n O O4 1.0000 0.9999 0.5001 0.7500 1.0000\n O O5 1.0000 0.5017 0.9665 0.7782 1.0000\n O O6 1.0000 0.5001 0.4703 0.7161 1.0000\n O O7 1.0000 0.5017 0.0297 0.2857 1.0000\n O O8 1.0000 0.5001 0.5340 0.2204 1.0000\n O O9 1.0000 0.2500 0.9983 0.9983 1.0000\n O O10 1.0000 0.2500 0.7168 0.7461 1.0000\n O O11 1.0000 0.2500 0.5017 0.9983 1.0000\n O O12 1.0000 0.2500 0.7800 0.2537 1.0000\n O O13 1.0000 0.7500 0.9999 0.9999 1.0000\n O O14 1.0000 0.7500 0.7182 0.7480 1.0000\n O O15 1.0000 0.7500 0.5001 0.9999 1.0000\n O O16 1.0000 0.7500 0.7818 0.2523 1.0000\n O O17 1.0000 0.9983 0.2500 0.9983 1.0000\n O O18 1.0000 0.9983 0.2500 0.5017 1.0000\n O O19 1.0000 0.9999 0.7500 0.9999 1.0000\n O O20 1.0000 0.9999 0.7500 0.5001 1.0000\n O O21 1.0000 0.5017 0.2500 0.9983 1.0000\n O O22 1.0000 0.5017 0.8121 0.0040 1.0000\n O O23 1.0000 0.5001 0.2543 0.4365 1.0000\n O O24 1.0000 0.5001 0.7500 0.5001 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4b90cb15-9df8-4788-b006-d97b87a2d899", "mp_id": "mp-1250148", "action_prompt": "Rotate all surrounding atoms within 1.8183 angstrom of the center atom at index 19 by 132.6472 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na5(SiO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5(SiO3)6\n_chemical_formula_sum 'Na5 Si6 O18'\n_cell_volume 472.4507\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.9047 0.3244 0.0080 1\n Na Na2 1 0.6737 0.0551 0.5153 1\n Na Na3 1 0.0953 0.6756 0.9920 1\n Na Na4 1 0.3263 0.9449 0.4847 1\n Si Si5 1 0.1889 0.8092 0.2595 1\n Si Si6 1 0.8111 0.1908 0.7405 1\n Si Si7 1 0.6479 0.5801 0.2712 1\n Si Si8 1 0.4331 0.3873 0.2379 1\n Si Si9 1 0.3521 0.4199 0.7288 1\n Si Si10 1 0.5669 0.6127 0.7621 1\n O O11 1 0.6229 0.3946 0.2708 1\n O O12 1 0.3771 0.6054 0.7292 1\n O O13 1 0.0862 0.9998 0.1183 1\n O O14 1 0.0087 0.8777 0.4031 1\n O O15 1 0.9138 0.0002 0.8817 1\n O O16 1 0.9913 0.1223 0.5969 1\n O O17 1 0.4137 0.7716 0.2730 1\n O O18 1 0.2213 0.6017 0.2458 1\n O O19 1 0.5863 0.2284 0.7270 1\n O O20 1 0.7787 0.3983 0.7542 1\n O O21 1 0.8260 0.6104 0.1282 1\n O O22 1 0.4109 0.1943 0.3423 1\n O O23 1 0.5087 0.5959 0.9566 1\n O O24 1 0.2568 0.4673 0.5843 1\n O O25 1 0.4913 0.4041 0.0434 1\n O O26 1 0.7432 0.5327 0.4157 1\n O O27 1 0.5891 0.8057 0.6577 1\n O O28 1 0.1740 0.3896 0.8718 1\n", "output": "data_image0\n_chemical_formula_structural Na5Si6O18\n_chemical_formula_sum \"Na5 Si6 O18\"\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 1.0000 0.5000 0.5000 1.0000\n Na Na2 1.0000 0.9047 0.3244 0.0080 1.0000\n Na Na3 1.0000 0.6737 0.0551 0.5153 1.0000\n Na Na4 1.0000 0.0953 0.6756 0.9920 1.0000\n Na Na5 1.0000 0.3263 0.9449 0.4847 1.0000\n Si Si1 1.0000 0.1889 0.8092 0.2595 1.0000\n Si Si2 1.0000 0.7734 0.2590 0.7374 1.0000\n Si Si3 1.0000 0.6479 0.5801 0.2712 1.0000\n Si Si4 1.0000 0.4331 0.3873 0.2379 1.0000\n Si Si5 1.0000 0.5632 0.1426 0.6102 1.0000\n Si Si6 1.0000 0.5669 0.6127 0.7621 1.0000\n O O1 1.0000 0.6229 0.3946 0.2708 1.0000\n O O2 1.0000 0.3771 0.6054 0.7292 1.0000\n O O3 1.0000 0.0862 0.9998 0.1183 1.0000\n O O4 1.0000 0.0087 0.8777 0.4031 1.0000\n O O5 1.0000 0.9138 0.0002 0.8817 1.0000\n O O6 1.0000 0.9913 0.1223 0.5969 1.0000\n O O7 1.0000 0.4137 0.7716 0.2730 1.0000\n O O8 1.0000 0.2213 0.6017 0.2458 1.0000\n O O9 1.0000 0.5863 0.2284 0.7270 1.0000\n O O10 1.0000 0.7787 0.3983 0.7542 1.0000\n O O11 1.0000 0.8260 0.6104 0.1282 1.0000\n O O12 1.0000 0.4109 0.1943 0.3423 1.0000\n O O13 1.0000 0.5087 0.5959 0.9566 1.0000\n O O14 1.0000 0.2568 0.4673 0.5843 1.0000\n O O15 1.0000 0.4913 0.4041 0.0434 1.0000\n O O16 1.0000 0.7432 0.5327 0.4157 1.0000\n O O17 1.0000 0.5891 0.8057 0.6577 1.0000\n O O18 1.0000 0.1740 0.3896 0.8718 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0e729db1-af05-4f4a-9a2e-12174acd2d87", "mp_id": "mp-1250558", "action_prompt": "Rotate all surrounding atoms within 2.4464 angstrom of the center atom at index 2 by 139.9997 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Si2TeO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2TeO7\n_chemical_formula_sum 'Si8 Te4 O28'\n_cell_volume 607.4603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5266 0.1327 0.6649 1\n Si Si1 1 0.1327 0.5266 0.1649 1\n Si Si2 1 0.5413 0.1904 0.0988 1\n Si Si3 1 0.1904 0.5413 0.5988 1\n Si Si4 1 0.8673 0.4734 0.8351 1\n Si Si5 1 0.4587 0.8096 0.9012 1\n Si Si6 1 0.8096 0.4587 0.4012 1\n Si Si7 1 0.4734 0.8673 0.3351 1\n Te Te8 1 0.7922 0.2078 0.7500 1\n Te Te9 1 0.2078 0.7922 0.2500 1\n Te Te10 1 0.0000 0.0000 0.0000 1\n Te Te11 1 0.0000 0.0000 0.5000 1\n O O12 1 0.8800 0.2625 0.3736 1\n O O13 1 0.9497 0.9225 0.4014 1\n O O14 1 0.4469 0.7125 0.0893 1\n O O15 1 0.9225 0.9497 0.9014 1\n O O16 1 0.2607 0.9122 0.3318 1\n O O17 1 0.0074 0.5218 0.6679 1\n O O18 1 0.7125 0.4469 0.5893 1\n O O19 1 0.0878 0.7393 0.1682 1\n O O20 1 0.9926 0.4782 0.3321 1\n O O21 1 0.6352 0.6427 0.3223 1\n O O22 1 0.0503 0.0775 0.5986 1\n O O23 1 0.7393 0.0878 0.6682 1\n O O24 1 0.4782 0.9926 0.8321 1\n O O25 1 0.2625 0.8800 0.8736 1\n O O26 1 0.6427 0.6352 0.8223 1\n O O27 1 0.9122 0.2607 0.8318 1\n O O28 1 0.9045 0.4205 0.9853 1\n O O29 1 0.3648 0.3573 0.6777 1\n O O30 1 0.5795 0.0955 0.5147 1\n O O31 1 0.3573 0.3648 0.1777 1\n O O32 1 0.5218 0.0074 0.1679 1\n O O33 1 0.0775 0.0503 0.0986 1\n O O34 1 0.4205 0.9045 0.4853 1\n O O35 1 0.5531 0.2875 0.9107 1\n O O36 1 0.0955 0.5795 0.0147 1\n O O37 1 0.2875 0.5531 0.4107 1\n O O38 1 0.7375 0.1200 0.1264 1\n O O39 1 0.1200 0.7375 0.6264 1\n", "output": "data_image0\n_chemical_formula_structural Si8Te4O28\n_chemical_formula_sum \"Si8 Te4 O28\"\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5266 0.1327 0.6649 1.0000\n Si Si2 1.0000 0.1327 0.5266 0.1649 1.0000\n Si Si3 1.0000 0.5413 0.1904 0.0988 1.0000\n Si Si4 1.0000 0.1904 0.5413 0.5988 1.0000\n Si Si5 1.0000 0.8673 0.4734 0.8351 1.0000\n Si Si6 1.0000 0.4587 0.8096 0.9012 1.0000\n Si Si7 1.0000 0.8096 0.4587 0.4012 1.0000\n Si Si8 1.0000 0.4734 0.8673 0.3351 1.0000\n Te Te1 1.0000 0.7922 0.2078 0.7500 1.0000\n Te Te2 1.0000 0.2078 0.7922 0.2500 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.8800 0.2625 0.3736 1.0000\n O O2 1.0000 0.9497 0.9225 0.4014 1.0000\n O O3 1.0000 0.4469 0.7125 0.0893 1.0000\n O O4 1.0000 0.9225 0.9497 0.9014 1.0000\n O O5 1.0000 0.2607 0.9122 0.3318 1.0000\n O O6 1.0000 0.0074 0.5218 0.6679 1.0000\n O O7 1.0000 0.7125 0.4469 0.5893 1.0000\n O O8 1.0000 0.0878 0.7393 0.1682 1.0000\n O O9 1.0000 0.9926 0.4782 0.3321 1.0000\n O O10 1.0000 0.6352 0.6427 0.3223 1.0000\n O O11 1.0000 0.0503 0.0775 0.5986 1.0000\n O O12 1.0000 0.7393 0.0878 0.6682 1.0000\n O O13 1.0000 0.4782 0.9926 0.8321 1.0000\n O O14 1.0000 0.2625 0.8800 0.8736 1.0000\n O O15 1.0000 0.6427 0.6352 0.8223 1.0000\n O O16 1.0000 0.9122 0.2607 0.8318 1.0000\n O O17 1.0000 0.9045 0.4205 0.9853 1.0000\n O O18 1.0000 0.3648 0.3573 0.6777 1.0000\n O O19 1.0000 0.5795 0.0955 0.5147 1.0000\n O O20 1.0000 0.7180 0.0286 0.1777 1.0000\n O O21 1.0000 0.3797 0.3761 0.1679 1.0000\n O O22 1.0000 0.0775 0.0503 0.0986 1.0000\n O O23 1.0000 0.4205 0.9045 0.4853 1.0000\n O O24 1.0000 0.5299 0.1584 0.9107 1.0000\n O O25 1.0000 0.0955 0.5795 0.0147 1.0000\n O O26 1.0000 0.2875 0.5531 0.4107 1.0000\n O O27 1.0000 0.4396 0.0853 0.1264 1.0000\n O O28 1.0000 0.1200 0.7375 0.6264 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "700863e7-9517-41ed-accc-c059b72c02e7", "mp_id": "mp-1253019", "action_prompt": "Rotate all surrounding atoms within 3.5215 angstrom of the center atom at index 42 by 310.1601 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SiO3)2\n_chemical_formula_sum 'Fe8 Si16 O48'\n_cell_volume 1036.2031\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4373 0.5486 0.3744 1\n Fe Fe1 1 0.5627 0.4514 0.6256 1\n Fe Fe2 1 0.9373 0.4514 0.1256 1\n Fe Fe3 1 0.0627 0.5486 0.8744 1\n Fe Fe4 1 0.4373 0.0486 0.1256 1\n Fe Fe5 1 0.5627 0.9514 0.8744 1\n Fe Fe6 1 0.9373 0.9514 0.3744 1\n Fe Fe7 1 0.0627 0.0486 0.6256 1\n Si Si8 1 0.6226 0.1682 0.2778 1\n Si Si9 1 0.7623 0.3302 0.9724 1\n Si Si10 1 0.7377 0.3302 0.4724 1\n Si Si11 1 0.8774 0.6682 0.7222 1\n Si Si12 1 0.1226 0.8318 0.2222 1\n Si Si13 1 0.3774 0.3318 0.7778 1\n Si Si14 1 0.2623 0.1698 0.9724 1\n Si Si15 1 0.7623 0.8302 0.5276 1\n Si Si16 1 0.7377 0.8302 0.0276 1\n Si Si17 1 0.8774 0.1682 0.7778 1\n Si Si18 1 0.3774 0.8318 0.7222 1\n Si Si19 1 0.6226 0.6682 0.2222 1\n Si Si20 1 0.2377 0.6698 0.0276 1\n Si Si21 1 0.1226 0.3318 0.2778 1\n Si Si22 1 0.2377 0.1698 0.4724 1\n Si Si23 1 0.2623 0.6698 0.5276 1\n O O24 1 0.8057 0.0436 0.8219 1\n O O25 1 0.3302 0.5459 0.5730 1\n O O26 1 0.1943 0.9564 0.1781 1\n O O27 1 0.7674 0.8577 0.4430 1\n O O28 1 0.2674 0.6423 0.4430 1\n O O29 1 0.9653 0.7168 0.5473 1\n O O30 1 0.8708 0.1383 0.6929 1\n O O31 1 0.1292 0.3617 0.1929 1\n O O32 1 0.7674 0.3577 0.0570 1\n O O33 1 0.8708 0.6383 0.8071 1\n O O34 1 0.3057 0.9564 0.6781 1\n O O35 1 0.7326 0.8577 0.9430 1\n O O36 1 0.6698 0.4541 0.4270 1\n O O37 1 0.3708 0.3617 0.6929 1\n O O38 1 0.6943 0.5436 0.1781 1\n O O39 1 0.3302 0.0459 0.9270 1\n O O40 1 0.3057 0.4564 0.8219 1\n O O41 1 0.1711 0.2198 0.7972 1\n O O42 1 0.3289 0.2198 0.2972 1\n O O43 1 0.5347 0.2168 0.4527 1\n O O44 1 0.7326 0.3577 0.5570 1\n O O45 1 0.6292 0.1383 0.1929 1\n O O46 1 0.8302 0.9541 0.5730 1\n O O47 1 0.1711 0.7198 0.7028 1\n O O48 1 0.2326 0.6423 0.9430 1\n O O49 1 0.6292 0.6383 0.3071 1\n O O50 1 0.6698 0.9541 0.0730 1\n O O51 1 0.2674 0.1423 0.0570 1\n O O52 1 0.1698 0.0459 0.4270 1\n O O53 1 0.6711 0.2802 0.7972 1\n O O54 1 0.1943 0.4564 0.3219 1\n O O55 1 0.8289 0.2802 0.2972 1\n O O56 1 0.8289 0.7802 0.2028 1\n O O57 1 0.8302 0.4541 0.9270 1\n O O58 1 0.2326 0.1423 0.5570 1\n O O59 1 0.1698 0.5459 0.0730 1\n O O60 1 0.3289 0.7198 0.2028 1\n O O61 1 0.0347 0.2832 0.4527 1\n O O62 1 0.4653 0.2832 0.9527 1\n O O63 1 0.6711 0.7802 0.7028 1\n O O64 1 0.4653 0.7832 0.5473 1\n O O65 1 0.5347 0.7168 0.0473 1\n O O66 1 0.0347 0.7832 0.0473 1\n O O67 1 0.3708 0.8617 0.8071 1\n O O68 1 0.6943 0.0436 0.3219 1\n O O69 1 0.9653 0.2168 0.9527 1\n O O70 1 0.1292 0.8617 0.3071 1\n O O71 1 0.8057 0.5436 0.6781 1\n", "output": "data_image0\n_chemical_formula_structural Fe8Si16O48\n_chemical_formula_sum \"Fe8 Si16 O48\"\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4373 0.5486 0.3744 1.0000\n Fe Fe2 1.0000 0.5627 0.4514 0.6256 1.0000\n Fe Fe3 1.0000 0.9373 0.4514 0.1256 1.0000\n Fe Fe4 1.0000 0.0627 0.5486 0.8744 1.0000\n Fe Fe5 1.0000 0.4373 0.0486 0.1256 1.0000\n Fe Fe6 1.0000 0.5627 0.9514 0.8744 1.0000\n Fe Fe7 1.0000 0.9373 0.9514 0.3744 1.0000\n Fe Fe8 1.0000 0.0627 0.0486 0.6256 1.0000\n Si Si1 1.0000 0.4354 0.0799 0.2778 1.0000\n Si Si2 1.0000 0.7623 0.3302 0.9724 1.0000\n Si Si3 1.0000 0.7377 0.3302 0.4724 1.0000\n Si Si4 1.0000 0.8774 0.6682 0.7222 1.0000\n Si Si5 1.0000 0.1226 0.8318 0.2222 1.0000\n Si Si6 1.0000 0.3774 0.3318 0.7778 1.0000\n Si Si7 1.0000 0.2623 0.1698 0.9724 1.0000\n Si Si8 1.0000 0.7623 0.8302 0.5276 1.0000\n Si Si9 1.0000 0.7377 0.8302 0.0276 1.0000\n Si Si10 1.0000 0.8774 0.1682 0.7778 1.0000\n Si Si11 1.0000 0.3774 0.8318 0.7222 1.0000\n Si Si12 1.0000 0.6226 0.6682 0.2222 1.0000\n Si Si13 1.0000 0.2377 0.6698 0.0276 1.0000\n Si Si14 1.0000 0.3760 0.3669 0.2778 1.0000\n Si Si15 1.0000 0.1897 0.2207 0.4724 1.0000\n Si Si16 1.0000 0.2623 0.6698 0.5276 1.0000\n O O1 1.0000 0.8057 0.0436 0.8219 1.0000\n O O2 1.0000 0.3302 0.5459 0.5730 1.0000\n O O3 1.0000 0.1943 0.9564 0.1781 1.0000\n O O4 1.0000 0.7674 0.8577 0.4430 1.0000\n O O5 1.0000 0.2674 0.6423 0.4430 1.0000\n O O6 1.0000 0.9653 0.7168 0.5473 1.0000\n O O7 1.0000 0.8708 0.1383 0.6929 1.0000\n O O8 1.0000 0.4284 0.3839 0.1929 1.0000\n O O9 1.0000 0.7674 0.3577 0.0570 1.0000\n O O10 1.0000 0.8708 0.6383 0.8071 1.0000\n O O11 1.0000 0.3057 0.9564 0.6781 1.0000\n O O12 1.0000 0.7326 0.8577 0.9430 1.0000\n O O13 1.0000 0.6698 0.4541 0.4270 1.0000\n O O14 1.0000 0.3708 0.3617 0.6929 1.0000\n O O15 1.0000 0.6943 0.5436 0.1781 1.0000\n O O16 1.0000 0.3302 0.0459 0.9270 1.0000\n O O17 1.0000 0.3057 0.4564 0.8219 1.0000\n O O18 1.0000 0.1711 0.2198 0.7972 1.0000\n O O19 1.0000 0.3289 0.2198 0.2972 1.0000\n O O20 1.0000 0.4567 0.1431 0.4527 1.0000\n O O21 1.0000 0.7326 0.3577 0.5570 1.0000\n O O22 1.0000 0.3914 0.0582 0.1929 1.0000\n O O23 1.0000 0.8302 0.9541 0.5730 1.0000\n O O24 1.0000 0.1711 0.7198 0.7028 1.0000\n O O25 1.0000 0.2326 0.6423 0.9430 1.0000\n O O26 1.0000 0.6292 0.6383 0.3071 1.0000\n O O27 1.0000 0.6698 0.9541 0.0730 1.0000\n O O28 1.0000 0.2674 0.1423 0.0570 1.0000\n O O29 1.0000 0.9467 0.1654 0.4270 1.0000\n O O30 1.0000 0.6711 0.2802 0.7972 1.0000\n O O31 1.0000 0.6227 0.4213 0.3219 1.0000\n O O32 1.0000 0.7485 0.0772 0.2972 1.0000\n O O33 1.0000 0.8289 0.7802 0.2028 1.0000\n O O34 1.0000 0.8302 0.4541 0.9270 1.0000\n O O35 1.0000 0.2326 0.1423 0.5570 1.0000\n O O36 1.0000 0.1698 0.5459 0.0730 1.0000\n O O37 1.0000 0.3289 0.7198 0.2028 1.0000\n O O38 1.0000 0.2412 0.3675 0.4527 1.0000\n O O39 1.0000 0.4653 0.2832 0.9527 1.0000\n O O40 1.0000 0.6711 0.7802 0.7028 1.0000\n O O41 1.0000 0.4653 0.7832 0.5473 1.0000\n O O42 1.0000 0.5347 0.7168 0.0473 1.0000\n O O43 1.0000 0.0347 0.7832 0.0473 1.0000\n O O44 1.0000 0.3708 0.8617 0.8071 1.0000\n O O45 1.0000 0.2811 0.9735 0.3219 1.0000\n O O46 1.0000 0.9653 0.2168 0.9527 1.0000\n O O47 1.0000 0.1292 0.8617 0.3071 1.0000\n O O48 1.0000 0.8057 0.5436 0.6781 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "54a7ccbc-1c0a-4236-96d7-a0baf75042f3", "mp_id": "mp-1262123", "action_prompt": "Rotate all surrounding atoms within 3.7719 angstrom of the center atom at index 28 by 294.8172 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al13(CuS8)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13(CuS8)3\n_chemical_formula_sum 'Al13 Cu3 S24'\n_cell_volume 738.8226\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3392 0.8216 0.1628 1\n Al Al1 1 0.0045 0.4927 0.4993 1\n Al Al2 1 0.6679 0.1630 0.8359 1\n Al Al3 1 0.1636 0.1636 0.3390 1\n Al Al4 1 0.8369 0.8369 0.6677 1\n Al Al5 1 0.8216 0.3392 0.1628 1\n Al Al6 1 0.4927 0.0045 0.4993 1\n Al Al7 1 0.1630 0.6679 0.8359 1\n Al Al8 1 0.3394 0.3394 0.1625 1\n Al Al9 1 0.6688 0.6688 0.8359 1\n Al Al10 1 0.8304 0.8304 0.2938 1\n Al Al11 1 0.4927 0.4927 0.6248 1\n Al Al12 1 0.1664 0.1664 0.9509 1\n Cu Cu13 1 0.8337 0.8337 0.0448 1\n Cu Cu14 1 0.5035 0.5035 0.3769 1\n Cu Cu15 1 0.1664 0.1664 0.7059 1\n S S16 1 0.6572 0.6572 0.0855 1\n S S17 1 0.3238 0.3238 0.4181 1\n S S18 1 0.9905 0.9905 0.7535 1\n S S19 1 0.1849 0.6578 0.0855 1\n S S20 1 0.8514 0.3269 0.4193 1\n S S21 1 0.5219 0.9882 0.7522 1\n S S22 1 0.4997 0.4997 0.2427 1\n S S23 1 0.1700 0.1700 0.5772 1\n S S24 1 0.8332 0.8332 0.9106 1\n S S25 1 0.6578 0.1849 0.0855 1\n S S26 1 0.3269 0.8514 0.4193 1\n S S27 1 0.9882 0.5219 0.7522 1\n S S28 1 0.0125 0.4758 0.2468 1\n S S29 1 0.6752 0.1461 0.5808 1\n S S30 1 0.3430 0.8135 0.9136 1\n S S31 1 0.1665 0.1665 0.0900 1\n S S32 1 0.8316 0.8316 0.4236 1\n S S33 1 0.5006 0.5006 0.7581 1\n S S34 1 0.4758 0.0125 0.2468 1\n S S35 1 0.1461 0.6752 0.5808 1\n S S36 1 0.8135 0.3430 0.9136 1\n S S37 1 0.0105 0.0105 0.2474 1\n S S38 1 0.6759 0.6759 0.5808 1\n S S39 1 0.3435 0.3435 0.9134 1\n", "output": "data_image0\n_chemical_formula_structural Al13Cu3S24\n_chemical_formula_sum \"Al13 Cu3 S24\"\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3392 0.8216 0.1628 1.0000\n Al Al2 1.0000 0.0045 0.4927 0.4993 1.0000\n Al Al3 1.0000 0.6679 0.1630 0.8359 1.0000\n Al Al4 1.0000 0.3227 0.3419 0.3390 1.0000\n Al Al5 1.0000 0.8369 0.8369 0.6677 1.0000\n Al Al6 1.0000 0.0783 0.1922 0.1628 1.0000\n Al Al7 1.0000 0.4927 0.0045 0.4993 1.0000\n Al Al8 1.0000 0.1630 0.6679 0.8359 1.0000\n Al Al9 1.0000 0.1245 0.6890 0.1625 1.0000\n Al Al10 1.0000 0.6688 0.6688 0.8359 1.0000\n Al Al11 1.0000 0.5629 0.6619 0.2938 1.0000\n Al Al12 1.0000 0.4927 0.4927 0.6248 1.0000\n Al Al13 1.0000 0.1664 0.1664 0.9510 1.0000\n Cu Cu1 1.0000 0.8337 0.8337 0.0448 1.0000\n Cu Cu2 1.0000 0.5035 0.5035 0.3769 1.0000\n Cu Cu3 1.0000 0.1664 0.1664 0.7059 1.0000\n S S1 1.0000 0.7631 0.3177 0.0855 1.0000\n S S2 1.0000 0.1389 0.6597 0.4181 1.0000\n S S3 1.0000 0.9905 0.9905 0.7535 1.0000\n S S4 1.0000 0.8080 0.8251 0.0855 1.0000\n S S5 1.0000 0.0849 0.2134 0.4193 1.0000\n S S6 1.0000 0.5219 0.9882 0.7522 1.0000\n S S7 1.0000 0.9407 0.0067 0.2427 1.0000\n S S8 1.0000 0.1700 0.1700 0.5772 1.0000\n S S9 1.0000 0.8332 0.8332 0.9106 1.0000\n S S10 1.0000 0.6578 0.1849 0.0855 1.0000\n S S11 1.0000 0.3269 0.8514 0.4193 1.0000\n S S12 1.0000 0.9882 0.5219 0.7522 1.0000\n S S13 1.0000 0.0125 0.4758 0.2468 1.0000\n S S14 1.0000 0.6752 0.1461 0.5808 1.0000\n S S15 1.0000 0.3430 0.8135 0.9136 1.0000\n S S16 1.0000 0.3226 0.3462 0.0900 1.0000\n S S17 1.0000 0.5598 0.6651 0.4236 1.0000\n S S18 1.0000 0.5006 0.5006 0.7581 1.0000\n S S19 1.0000 0.4516 0.5260 0.2468 1.0000\n S S20 1.0000 0.1461 0.6752 0.5808 1.0000\n S S21 1.0000 0.8135 0.3430 0.9136 1.0000\n S S22 1.0000 0.4985 0.0383 0.2474 1.0000\n S S23 1.0000 0.6759 0.6759 0.5808 1.0000\n S S24 1.0000 0.3435 0.3435 0.9134 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "35964b59-84c9-4849-bbaf-e86ccb9d0abf", "mp_id": "mp-12645", "action_prompt": "Rotate all surrounding atoms within 2.0534 angstrom of the center atom at index 9 by 59.7306 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiHoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoO2\n_chemical_formula_sum 'Li4 Ho4 O8'\n_cell_volume 202.5553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2935 0.6564 0.0628 1\n Li Li1 1 0.7065 0.1564 0.4372 1\n Li Li2 1 0.7065 0.3436 0.9372 1\n Li Li3 1 0.2935 0.8436 0.5628 1\n Ho Ho4 1 0.2328 0.1308 0.9774 1\n Ho Ho5 1 0.2328 0.3692 0.4774 1\n Ho Ho6 1 0.7672 0.8692 0.0226 1\n Ho Ho7 1 0.7672 0.6308 0.5226 1\n O O8 1 0.4540 0.3917 0.2629 1\n O O9 1 0.9879 0.1729 0.1533 1\n O O10 1 0.5460 0.8917 0.2371 1\n O O11 1 0.5460 0.6083 0.7371 1\n O O12 1 0.0121 0.8271 0.8467 1\n O O13 1 0.0121 0.6729 0.3467 1\n O O14 1 0.9879 0.3271 0.6533 1\n O O15 1 0.4540 0.1083 0.7629 1\n", "output": "data_image0\n_chemical_formula_structural Li4Ho4O8\n_chemical_formula_sum \"Li4 Ho4 O8\"\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2935 0.6564 0.0628 1.0000\n Li Li2 1.0000 0.7065 0.1564 0.4372 1.0000\n Li Li3 1.0000 0.5957 0.6569 0.7141 1.0000\n Li Li4 1.0000 0.2935 0.8436 0.5628 1.0000\n Ho Ho1 1.0000 0.2328 0.1308 0.9774 1.0000\n Ho Ho2 1.0000 0.2328 0.3692 0.4774 1.0000\n Ho Ho3 1.0000 0.7672 0.8692 0.0226 1.0000\n Ho Ho4 1.0000 0.7672 0.6308 0.5226 1.0000\n O O1 1.0000 0.4540 0.3917 0.2629 1.0000\n O O2 1.0000 0.9879 0.1729 0.1533 1.0000\n O O3 1.0000 0.5460 0.8917 0.2371 1.0000\n O O4 1.0000 0.5460 0.6083 0.7371 1.0000\n O O5 1.0000 0.0121 0.8271 0.8467 1.0000\n O O6 1.0000 0.0121 0.6729 0.3467 1.0000\n O O7 1.0000 0.9879 0.3271 0.6533 1.0000\n O O8 1.0000 0.4540 0.1083 0.7629 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e5fe551c-bc52-4240-b57d-6f211f48a241", "mp_id": "mp-1273464", "action_prompt": "Rotate all surrounding atoms within 2.7807 angstrom of the center atom at index 24 by 206.6352 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Fe3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3SnO8\n_chemical_formula_sum 'Li4 Fe6 Sn2 O16'\n_cell_volume 304.8332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3133 0.5642 0.3649 1\n Li Li1 1 0.8213 0.0639 0.3632 1\n Li Li2 1 0.1871 0.9359 0.6343 1\n Li Li3 1 0.6787 0.4361 0.6374 1\n Fe Fe4 1 0.2502 0.7503 0.9997 1\n Fe Fe5 1 0.7500 0.7500 0.9996 1\n Fe Fe6 1 0.9936 0.4991 0.0011 1\n Fe Fe7 1 0.7499 0.2499 0.0002 1\n Fe Fe8 1 0.2498 0.2501 0.0005 1\n Fe Fe9 1 0.5062 0.0007 0.9992 1\n Sn Sn10 1 0.7500 0.7497 0.4999 1\n Sn Sn11 1 0.2499 0.2503 0.5003 1\n O O12 1 0.0868 0.6339 0.7981 1\n O O13 1 0.6045 0.1345 0.8025 1\n O O14 1 0.4131 0.8666 0.2014 1\n O O15 1 0.8958 0.3648 0.1980 1\n O O16 1 0.8755 0.8596 0.2264 1\n O O17 1 0.4065 0.3612 0.2315 1\n O O18 1 0.1104 0.6221 0.2254 1\n O O19 1 0.6230 0.1277 0.2197 1\n O O20 1 0.6519 0.6317 0.2262 1\n O O21 1 0.1611 0.1293 0.2268 1\n O O22 1 0.8489 0.8678 0.7727 1\n O O23 1 0.3380 0.3715 0.7746 1\n O O24 1 0.3894 0.8772 0.7739 1\n O O25 1 0.8771 0.3727 0.7802 1\n O O26 1 0.6242 0.6404 0.7738 1\n O O27 1 0.0940 0.1389 0.7686 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe6Sn2O16\n_chemical_formula_sum \"Li4 Fe6 Sn2 O16\"\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3133 0.5642 0.3649 1.0000\n Li Li2 1.0000 0.8213 0.0639 0.3632 1.0000\n Li Li3 1.0000 0.6425 0.7090 0.6343 1.0000\n Li Li4 1.0000 0.6787 0.4361 0.6374 1.0000\n Fe Fe1 1.0000 0.4237 0.0557 0.9997 1.0000\n Fe Fe2 1.0000 0.7500 0.7500 0.9995 1.0000\n Fe Fe3 1.0000 0.9936 0.4991 0.0011 1.0000\n Fe Fe4 1.0000 0.7499 0.2499 0.0002 1.0000\n Fe Fe5 1.0000 0.2498 0.2501 0.0005 1.0000\n Fe Fe6 1.0000 0.7686 0.7889 0.9992 1.0000\n Sn Sn1 1.0000 0.3911 0.9613 0.4999 1.0000\n Sn Sn2 1.0000 0.2499 0.2503 0.5003 1.0000\n O O1 1.0000 0.0868 0.6339 0.7981 1.0000\n O O2 1.0000 0.6045 0.1345 0.8025 1.0000\n O O3 1.0000 0.8528 0.6342 0.2014 1.0000\n O O4 1.0000 0.8958 0.3648 0.1980 1.0000\n O O5 1.0000 0.8755 0.8596 0.2264 1.0000\n O O6 1.0000 0.4065 0.3612 0.2315 1.0000\n O O7 1.0000 0.1104 0.6221 0.2254 1.0000\n O O8 1.0000 0.6230 0.1277 0.2197 1.0000\n O O9 1.0000 0.6519 0.6317 0.2262 1.0000\n O O10 1.0000 0.1611 0.1293 0.2268 1.0000\n O O11 1.0000 0.9846 0.0056 0.7727 1.0000\n O O12 1.0000 0.3380 0.3715 0.7746 1.0000\n O O13 1.0000 0.3894 0.8772 0.7739 1.0000\n O O14 1.0000 0.8771 0.3727 0.7802 1.0000\n O O15 1.0000 0.3600 0.1493 0.7738 1.0000\n O O16 1.0000 0.0940 0.1389 0.7686 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cb7a1fb2-0207-4edc-8fce-3f2545b5c1ab", "mp_id": "mp-1274050", "action_prompt": "Rotate all surrounding atoms within 3.3051 angstrom of the center atom at index 10 by 191.8349 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaMn3V4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn3V4O12\n_chemical_formula_sum 'Ca1 Mn3 V4 O12'\n_cell_volume 214.5543\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9998 0.9999 0.0001 1\n Mn Mn1 1 0.4998 0.4999 0.9999 1\n Mn Mn2 1 0.0004 0.5002 0.4999 1\n Mn Mn3 1 0.5000 0.0003 0.5003 1\n V V4 1 0.5000 0.0000 0.0000 1\n V V5 1 0.0000 0.0000 0.5000 1\n V V6 1 0.0000 0.4999 0.0001 1\n V V7 1 0.5000 0.5000 0.5001 1\n O O8 1 0.1032 0.8020 0.7136 1\n O O9 1 0.4843 0.1978 0.6990 1\n O O10 1 0.5155 0.8021 0.3012 1\n O O11 1 0.8969 0.1980 0.2864 1\n O O12 1 0.7024 0.8960 0.8059 1\n O O13 1 0.7048 0.5145 0.1902 1\n O O14 1 0.2951 0.4855 0.8097 1\n O O15 1 0.2976 0.1040 0.1940 1\n O O16 1 0.1856 0.2901 0.5107 1\n O O17 1 0.8006 0.2897 0.8954 1\n O O18 1 0.1994 0.7103 0.1044 1\n O O19 1 0.8146 0.7098 0.4892 1\n", "output": "data_image0\n_chemical_formula_structural CaMn3V4O12\n_chemical_formula_sum \"Ca1 Mn3 V4 O12\"\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6883 0.6570 0.6065 1.0000\n Mn Mn1 1.0000 0.0995 0.9667 0.6297 1.0000\n Mn Mn2 1.0000 0.3409 0.0862 0.0594 1.0000\n Mn Mn3 1.0000 0.2339 0.6351 0.9414 1.0000\n V V1 1.0000 0.9750 0.7552 0.3711 1.0000\n V V2 1.0000 0.0000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.4999 0.0001 1.0000\n V V4 1.0000 0.8407 0.0864 0.0592 1.0000\n O O1 1.0000 0.3169 0.7035 0.9469 1.0000\n O O2 1.0000 0.4843 0.1978 0.6990 1.0000\n O O3 1.0000 0.5155 0.8021 0.3012 1.0000\n O O4 1.0000 0.3645 0.4692 0.1716 1.0000\n O O5 1.0000 0.8900 0.5782 0.8897 1.0000\n O O6 1.0000 0.8736 0.1446 0.3288 1.0000\n O O7 1.0000 0.8076 0.0281 0.7898 1.0000\n O O8 1.0000 0.7913 0.5945 0.2289 1.0000\n O O9 1.0000 0.6970 0.3144 0.0006 1.0000\n O O10 1.0000 0.5117 0.2227 0.6700 1.0000\n O O11 1.0000 0.1697 0.9500 0.4486 1.0000\n O O12 1.0000 0.9846 0.8585 0.1180 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b08bcaa9-4a4b-4d34-a61a-2880497a588f", "mp_id": "mp-1275879", "action_prompt": "Rotate all surrounding atoms within 2.4516 angstrom of the center atom at index 19 by 148.2462 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3TiV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TiV2O6\n_chemical_formula_sum 'Li6 Ti2 V4 O12'\n_cell_volume 227.4948\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7468 0.3348 0.8396 1\n Li Li1 1 0.2482 0.3351 0.8388 1\n Li Li2 1 0.7531 0.9956 0.5016 1\n Li Li3 1 0.2527 0.9954 0.5015 1\n Li Li4 1 0.2534 0.6697 0.1610 1\n Li Li5 1 0.7535 0.6696 0.1611 1\n Ti Ti6 1 0.9957 0.3407 0.3427 1\n Ti Ti7 1 0.4962 0.3406 0.3417 1\n V V8 1 0.0015 0.6673 0.6661 1\n V V9 1 0.0039 0.9919 0.9932 1\n V V10 1 0.5018 0.6676 0.6663 1\n V V11 1 0.5039 0.9916 0.9931 1\n O O12 1 0.1188 0.0194 0.2404 1\n O O13 1 0.6191 0.0191 0.2403 1\n O O14 1 0.8839 0.6491 0.4089 1\n O O15 1 0.3841 0.6489 0.4092 1\n O O16 1 0.6260 0.6731 0.9158 1\n O O17 1 0.1261 0.6735 0.9155 1\n O O18 1 0.8755 0.0028 0.7607 1\n O O19 1 0.3754 0.0026 0.7609 1\n O O20 1 0.1390 0.3309 0.5613 1\n O O21 1 0.6386 0.3313 0.5616 1\n O O22 1 0.3637 0.3250 0.1088 1\n O O23 1 0.8633 0.3250 0.1089 1\n", "output": "data_image0\n_chemical_formula_structural Li6Ti2V4O12\n_chemical_formula_sum \"Li6 Ti2 V4 O12\"\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7468 0.3348 0.8396 1.0000\n Li Li2 1.0000 0.3815 0.7259 0.8775 1.0000\n Li Li3 1.0000 0.6096 0.4260 0.5951 1.0000\n Li Li4 1.0000 0.1090 0.4262 0.5952 1.0000\n Li Li5 1.0000 0.2534 0.6697 0.1610 1.0000\n Li Li6 1.0000 0.7535 0.6696 0.1611 1.0000\n Ti Ti1 1.0000 0.9957 0.3407 0.3427 1.0000\n Ti Ti2 1.0000 0.4962 0.3406 0.3417 1.0000\n V V1 1.0000 0.0015 0.6673 0.6661 1.0000\n V V2 1.0000 0.4010 0.1790 0.1076 1.0000\n V V3 1.0000 0.4927 0.5763 0.2415 1.0000\n V V4 1.0000 0.9009 0.1793 0.1075 1.0000\n O O1 1.0000 0.1188 0.0194 0.2404 1.0000\n O O2 1.0000 0.6191 0.0191 0.2403 1.0000\n O O3 1.0000 0.8839 0.6491 0.4089 1.0000\n O O4 1.0000 0.3841 0.6489 0.4092 1.0000\n O O5 1.0000 0.6260 0.6731 0.9158 1.0000\n O O6 1.0000 0.1261 0.6735 0.9155 1.0000\n O O7 1.0000 0.8755 0.0028 0.7607 1.0000\n O O8 1.0000 0.3754 0.0026 0.7609 1.0000\n O O9 1.0000 0.1390 0.3309 0.5613 1.0000\n O O10 1.0000 0.6386 0.3313 0.5616 1.0000\n O O11 1.0000 0.3637 0.3250 0.1088 1.0000\n O O12 1.0000 0.8633 0.3250 0.1089 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bbca731a-79f3-46dd-805e-7f2e1f092a9f", "mp_id": "mp-1278738", "action_prompt": "Rotate all surrounding atoms within 3.1435 angstrom of the center atom at index 9 by 166.5605 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La2 Mn2 O6'\n_cell_volume 122.3988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 1.0000 1.0000 1\n La La1 1 0.0000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.5000 0.0000 1\n O O5 1 0.0000 1.0000 0.5000 1\n O O6 1 0.5000 0.2411 0.7411 1\n O O7 1 0.5000 0.7589 0.2589 1\n O O8 1 0.5000 0.2411 0.2589 1\n O O9 1 0.5000 0.7589 0.7411 1\n", "output": "data_image0\n_chemical_formula_structural La2Mn2O6\n_chemical_formula_sum \"La2 Mn2 O6\"\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.9073 0.4422 1.0000 1.0000\n La La2 1.0000 0.0712 0.9283 0.5000 1.0000\n Mn Mn1 1.0000 0.7488 0.4970 0.5000 1.0000\n Mn Mn2 1.0000 0.5848 0.0104 0.0000 1.0000\n O O1 1.0000 0.0711 0.9280 0.0000 1.0000\n O O2 1.0000 0.9072 0.4420 0.5000 1.0000\n O O3 1.0000 0.6698 0.2626 0.7411 1.0000\n O O4 1.0000 0.5000 0.7587 0.2589 1.0000\n O O5 1.0000 0.5000 0.2411 0.2589 1.0000\n O O6 1.0000 0.5000 0.7589 0.7411 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "32c2d96d-337e-4e2d-8eb1-7f58ab71248c", "mp_id": "mp-1290926", "action_prompt": "Rotate all surrounding atoms within 3.4074 angstrom of the center atom at index 9 by 188.6977 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3(CoO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(CoO2)5\n_chemical_formula_sum 'Na6 Co10 O20'\n_cell_volume 408.3544\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8121 0.2514 0.8000 1\n Na Na1 1 0.3179 0.7508 0.8002 1\n Na Na2 1 0.0188 0.2491 0.1949 1\n Na Na3 1 0.5054 0.7442 0.1935 1\n Na Na4 1 0.6228 0.2487 0.4045 1\n Na Na5 1 0.1111 0.7444 0.4068 1\n Co Co6 1 0.9090 0.5074 0.7999 1\n Co Co7 1 0.3977 0.0153 0.8002 1\n Co Co8 1 0.4961 0.4981 0.9960 1\n Co Co9 1 0.9946 0.9903 0.9985 1\n Co Co10 1 0.3000 0.4981 0.6038 1\n Co Co11 1 0.7975 0.9901 0.6024 1\n Co Co12 1 0.6049 0.0030 0.2047 1\n Co Co13 1 0.0986 0.5021 0.1958 1\n Co Co14 1 0.1995 0.0027 0.3942 1\n Co Co15 1 0.7027 0.5020 0.4041 1\n O O16 1 0.0883 0.0943 0.7998 1\n O O17 1 0.5889 0.5857 0.8000 1\n O O18 1 0.2096 0.4160 0.7999 1\n O O19 1 0.6838 0.9076 0.8012 1\n O O20 1 0.3060 0.0928 0.2140 1\n O O21 1 0.7865 0.5869 0.2001 1\n O O22 1 0.8928 0.0924 0.3847 1\n O O23 1 0.3865 0.5870 0.4001 1\n O O24 1 0.7078 0.0948 0.0185 1\n O O25 1 0.2116 0.5950 0.9881 1\n O O26 1 0.4911 0.0946 0.5820 1\n O O27 1 0.0234 0.5949 0.6120 1\n O O28 1 0.8112 0.4161 0.9954 1\n O O29 1 0.3252 0.9108 0.0184 1\n O O30 1 0.6155 0.4160 0.6043 1\n O O31 1 0.1064 0.9103 0.5828 1\n O O32 1 0.0045 0.4076 0.4161 1\n O O33 1 0.4870 0.9082 0.3823 1\n O O34 1 0.3882 0.4077 0.1837 1\n O O35 1 0.9053 0.9075 0.2170 1\n", "output": "data_image0\n_chemical_formula_structural Na6Co10O20\n_chemical_formula_sum \"Na6 Co10 O20\"\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7835 0.2515 0.2089 1.0000\n Na Na2 1.0000 0.3179 0.7508 0.8002 1.0000\n Na Na3 1.0000 0.6782 0.2497 0.7573 1.0000\n Na Na4 1.0000 0.5054 0.7442 0.1935 1.0000\n Na Na5 1.0000 0.6228 0.2487 0.4045 1.0000\n Na Na6 1.0000 0.1111 0.7444 0.4068 1.0000\n Co Co1 1.0000 0.9090 0.5074 0.7999 1.0000\n Co Co2 1.0000 0.0340 0.0154 0.1739 1.0000\n Co Co3 1.0000 0.4961 0.4981 0.9960 1.0000\n Co Co4 1.0000 0.9946 0.9903 0.9985 1.0000\n Co Co5 1.0000 0.3000 0.4981 0.6038 1.0000\n Co Co6 1.0000 0.2789 0.9904 0.3901 1.0000\n Co Co7 1.0000 0.9821 0.0035 0.8141 1.0000\n Co Co8 1.0000 0.0986 0.5021 0.1958 1.0000\n Co Co9 1.0000 0.3145 0.0031 0.5761 1.0000\n Co Co10 1.0000 0.7027 0.5020 0.4041 1.0000\n O O1 1.0000 0.3704 0.0944 0.1405 1.0000\n O O2 1.0000 0.5889 0.5857 0.8000 1.0000\n O O3 1.0000 0.2096 0.4160 0.7999 1.0000\n O O4 1.0000 0.2873 0.9078 0.1745 1.0000\n O O5 1.0000 0.3127 0.0934 0.7714 1.0000\n O O6 1.0000 0.7865 0.5869 0.2001 1.0000\n O O7 1.0000 0.8928 0.0924 0.3847 1.0000\n O O8 1.0000 0.3865 0.5870 0.4001 1.0000\n O O9 1.0000 0.9861 0.0955 0.0152 1.0000\n O O10 1.0000 0.2116 0.5950 0.9881 1.0000\n O O11 1.0000 0.4911 0.0946 0.5820 1.0000\n O O12 1.0000 0.0234 0.5949 0.6120 1.0000\n O O13 1.0000 0.8112 0.4161 0.9954 1.0000\n O O14 1.0000 0.8223 0.9115 0.9516 1.0000\n O O15 1.0000 0.6155 0.4160 0.6043 1.0000\n O O16 1.0000 0.1064 0.9103 0.5828 1.0000\n O O17 1.0000 0.0045 0.4076 0.4161 1.0000\n O O18 1.0000 0.5775 0.9086 0.5899 1.0000\n O O19 1.0000 0.3882 0.4077 0.1837 1.0000\n O O20 1.0000 0.2264 0.9081 0.8041 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "32b668d2-20e6-48b2-8b23-3fa608715331", "mp_id": "mp-1290947", "action_prompt": "Rotate all surrounding atoms within 2.6542 angstrom of the center atom at index 0 by 129.7755 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Mn2P2O8F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn2P2O8F3\n_chemical_formula_sum 'Li3 Mn2 P2 O8 F3'\n_cell_volume 217.8185\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2080 0.2372 0.0053 1\n Li Li1 1 0.2319 0.7088 0.0597 1\n Li Li2 1 0.7581 0.7897 0.0034 1\n Mn Mn3 1 0.2033 0.1954 0.6014 1\n Mn Mn4 1 0.8055 0.8106 0.3842 1\n P P5 1 0.7590 0.2418 0.4994 1\n P P6 1 0.2606 0.7428 0.4967 1\n O O7 1 0.8605 0.1532 0.3101 1\n O O8 1 0.4782 0.1527 0.6726 1\n O O9 1 0.8548 0.1381 0.6861 1\n O O10 1 0.8468 0.5243 0.3241 1\n O O11 1 0.1765 0.4596 0.6846 1\n O O12 1 0.5369 0.8289 0.3089 1\n O O13 1 0.1537 0.8304 0.3217 1\n O O14 1 0.1763 0.8503 0.6712 1\n F F15 1 0.0085 0.9746 0.0167 1\n F F16 1 0.3399 0.4322 0.2236 1\n F F17 1 0.6166 0.6545 0.7304 1\n", "output": "data_image0\n_chemical_formula_structural Li3Mn2P2O8F3\n_chemical_formula_sum \"Li3 Mn2 P2 O8 F3\"\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2080 0.2372 0.0053 1.0000\n Li Li2 1.0000 0.2319 0.7088 0.0597 1.0000\n Li Li3 1.0000 0.7581 0.7897 0.0034 1.0000\n Mn Mn1 1.0000 0.2033 0.1954 0.6014 1.0000\n Mn Mn2 1.0000 0.8055 0.8106 0.3842 1.0000\n P P1 1.0000 0.7590 0.2418 0.4994 1.0000\n P P2 1.0000 0.2606 0.7428 0.4967 1.0000\n O O1 1.0000 0.2232 0.0182 0.5759 1.0000\n O O2 1.0000 0.3271 0.4160 0.1541 1.0000\n O O3 1.0000 0.8548 0.1381 0.6861 1.0000\n O O4 1.0000 0.8468 0.5243 0.3241 1.0000\n O O5 1.0000 0.6314 0.8716 0.8733 1.0000\n O O6 1.0000 0.5369 0.8289 0.3089 1.0000\n O O7 1.0000 0.9530 0.0345 0.9197 1.0000\n O O8 1.0000 0.1763 0.8503 0.6712 1.0000\n F F1 1.0000 0.3732 0.0674 0.8340 1.0000\n F F2 1.0000 0.3399 0.4322 0.2236 1.0000\n F F3 1.0000 0.6166 0.6545 0.7304 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3c6fea4f-0074-4d91-9748-24144cdc6c96", "mp_id": "mp-1293037", "action_prompt": "Rotate all surrounding atoms within 3.5748 angstrom of the center atom at index 11 by 82.2107 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiVPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO5\n_chemical_formula_sum 'Li4 V4 P4 O20'\n_cell_volume 412.0926\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9887 0.4088 0.1960 1\n Li Li1 1 0.4889 0.9086 0.6964 1\n Li Li2 1 0.5111 0.0914 0.3036 1\n Li Li3 1 0.0113 0.5912 0.8040 1\n V V4 1 0.3855 0.3416 0.9428 1\n V V5 1 0.6147 0.6582 0.0571 1\n V V6 1 0.8852 0.8418 0.4429 1\n V V7 1 0.1146 0.1583 0.5571 1\n P P8 1 0.0412 0.9947 0.1641 1\n P P9 1 0.5413 0.4948 0.6641 1\n P P10 1 0.4587 0.5053 0.3359 1\n P P11 1 0.9587 0.0052 0.8360 1\n O O12 1 0.6382 0.3860 0.3009 1\n O O13 1 0.1384 0.8861 0.8012 1\n O O14 1 0.8616 0.1139 0.1988 1\n O O15 1 0.3619 0.6141 0.6991 1\n O O16 1 0.7709 0.0110 0.5121 1\n O O17 1 0.2711 0.5108 0.0120 1\n O O18 1 0.7292 0.4890 0.9879 1\n O O19 1 0.2289 0.9890 0.4879 1\n O O20 1 0.9046 0.7996 0.1210 1\n O O21 1 0.4044 0.2999 0.6209 1\n O O22 1 0.5955 0.7001 0.3790 1\n O O23 1 0.0954 0.2004 0.8790 1\n O O24 1 0.1348 0.9391 0.2768 1\n O O25 1 0.6350 0.4387 0.7767 1\n O O26 1 0.3651 0.5613 0.2232 1\n O O27 1 0.8651 0.0609 0.7232 1\n O O28 1 0.3128 0.1211 0.0639 1\n O O29 1 0.8128 0.6212 0.5639 1\n O O30 1 0.1871 0.3788 0.4361 1\n O O31 1 0.6872 0.8788 0.9362 1\n", "output": "data_image0\n_chemical_formula_structural Li4V4P4O20\n_chemical_formula_sum \"Li4 V4 P4 O20\"\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9887 0.4088 0.1960 1.0000\n Li Li2 1.0000 0.6402 0.7440 0.2881 1.0000\n Li Li3 1.0000 0.5111 0.0914 0.3036 1.0000\n Li Li4 1.0000 0.5857 0.4141 0.4407 1.0000\n V V1 1.0000 0.0140 0.2753 0.1811 1.0000\n V V2 1.0000 0.1934 0.3250 0.2547 1.0000\n V V3 1.0000 0.8852 0.8418 0.4429 1.0000\n V V4 1.0000 0.9722 0.9444 0.3261 1.0000\n P P1 1.0000 0.0412 0.9947 0.1641 1.0000\n P P2 1.0000 0.5413 0.4948 0.6641 1.0000\n P P3 1.0000 0.4587 0.5053 0.3359 1.0000\n P P4 1.0000 0.9587 0.0052 0.8360 1.0000\n O O1 1.0000 0.6382 0.3860 0.3009 1.0000\n O O2 1.0000 0.7087 0.7074 0.4433 1.0000\n O O3 1.0000 0.8616 0.1139 0.1988 1.0000\n O O4 1.0000 0.3619 0.6141 0.6991 1.0000\n O O5 1.0000 0.7709 0.0110 0.5121 1.0000\n O O6 1.0000 0.2711 0.5108 0.0120 1.0000\n O O7 1.0000 0.7292 0.4890 0.9879 1.0000\n O O8 1.0000 0.2289 0.9890 0.4879 1.0000\n O O9 1.0000 0.5066 0.5179 0.1336 1.0000\n O O10 1.0000 0.2851 0.1374 0.2051 1.0000\n O O11 1.0000 0.5955 0.7001 0.3790 1.0000\n O O12 1.0000 0.7011 0.0826 0.3024 1.0000\n O O13 1.0000 0.1348 0.9391 0.2768 1.0000\n O O14 1.0000 0.6350 0.4387 0.7767 1.0000\n O O15 1.0000 0.3651 0.5613 0.2232 1.0000\n O O16 1.0000 0.6736 0.0091 0.9097 1.0000\n O O17 1.0000 0.3128 0.1211 0.0639 1.0000\n O O18 1.0000 0.8128 0.6212 0.5639 1.0000\n O O19 1.0000 0.1871 0.3788 0.4361 1.0000\n O O20 1.0000 0.2676 0.8190 0.1512 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "32dfc77a-ce3e-4abc-9541-0ad4ed1b6d22", "mp_id": "mp-1294897", "action_prompt": "Rotate all surrounding atoms within 3.3010 angstrom of the center atom at index 16 by 67.8904 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KMnIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnIO6\n_chemical_formula_sum 'K4 Mn4 I4 O24'\n_cell_volume 555.0437\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3332 0.1250 1\n K K1 1 0.6672 0.3347 0.3751 1\n K K2 1 0.6654 0.3321 0.6249 1\n K K3 1 0.6669 0.3333 0.8749 1\n Mn Mn4 1 0.3242 0.6713 0.5000 1\n Mn Mn5 1 0.3335 0.6662 0.7500 1\n Mn Mn6 1 0.3330 0.6669 1.0000 1\n Mn Mn7 1 0.3329 0.6669 0.2500 1\n I I8 1 0.0004 0.9998 1.0000 1\n I I9 1 0.0004 0.9999 0.2500 1\n I I10 1 0.9996 0.0002 0.5000 1\n I I11 1 0.0005 0.9998 0.7500 1\n O O12 1 0.0446 0.3273 0.2058 1\n O O13 1 0.0723 0.3422 0.4552 1\n O O14 1 0.0464 0.3289 0.7059 1\n O O15 1 0.0444 0.3273 0.9558 1\n O O16 1 0.2835 0.9542 0.2059 1\n O O17 1 0.2790 0.9452 0.4554 1\n O O18 1 0.2822 0.9508 0.7059 1\n O O19 1 0.2834 0.9543 0.9559 1\n O O20 1 0.2851 0.3308 0.0441 1\n O O21 1 0.2853 0.3308 0.2942 1\n O O22 1 0.2688 0.3257 0.5456 1\n O O23 1 0.2843 0.3344 0.7942 1\n O O24 1 0.6695 0.7149 0.2059 1\n O O25 1 0.6729 0.7311 0.4545 1\n O O26 1 0.6659 0.7159 0.7058 1\n O O27 1 0.6694 0.7148 0.9558 1\n O O28 1 0.6722 0.9556 0.0442 1\n O O29 1 0.6723 0.9558 0.2942 1\n O O30 1 0.6597 0.9296 0.5447 1\n O O31 1 0.6706 0.9531 0.7941 1\n O O32 1 0.0454 0.7171 0.0441 1\n O O33 1 0.0454 0.7169 0.2941 1\n O O34 1 0.0574 0.7207 0.5448 1\n O O35 1 0.0492 0.7183 0.7941 1\n", "output": "data_image0\n_chemical_formula_structural K4Mn4I4O24\n_chemical_formula_sum \"K4 Mn4 I4 O24\"\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5531 0.9714 0.1250 1.0000\n K K2 1.0000 0.6672 0.3347 0.3751 1.0000\n K K3 1.0000 0.6654 0.3321 0.6249 1.0000\n K K4 1.0000 0.6669 0.3333 0.8749 1.0000\n Mn Mn1 1.0000 0.3242 0.6713 0.5000 1.0000\n Mn Mn2 1.0000 0.3335 0.6662 0.7500 1.0000\n Mn Mn3 1.0000 0.3330 0.6669 1.0000 1.0000\n Mn Mn4 1.0000 0.9664 0.6384 0.2500 1.0000\n I I1 1.0000 0.0004 0.9998 1.0000 1.0000\n I I2 1.0000 0.3792 0.3005 0.2500 1.0000\n I I3 1.0000 0.9996 0.0002 0.5000 1.0000\n I I4 1.0000 0.0005 0.9997 0.7500 1.0000\n O O1 1.0000 0.6494 0.6347 0.2058 1.0000\n O O2 1.0000 0.0723 0.3422 0.4552 1.0000\n O O3 1.0000 0.0464 0.3289 0.7059 1.0000\n O O4 1.0000 0.0444 0.3273 0.9558 1.0000\n O O5 1.0000 0.2835 0.9542 0.2059 1.0000\n O O6 1.0000 0.2790 0.9452 0.4554 1.0000\n O O7 1.0000 0.2822 0.9508 0.7059 1.0000\n O O8 1.0000 0.2834 0.9543 0.9559 1.0000\n O O9 1.0000 0.2851 0.3308 0.0441 1.0000\n O O10 1.0000 0.6130 0.3817 0.2942 1.0000\n O O11 1.0000 0.2688 0.3257 0.5456 1.0000\n O O12 1.0000 0.2843 0.3344 0.7942 1.0000\n O O13 1.0000 0.9624 0.3206 0.2059 1.0000\n O O14 1.0000 0.6729 0.7311 0.4545 1.0000\n O O15 1.0000 0.6659 0.7159 0.7058 1.0000\n O O16 1.0000 0.6694 0.7148 0.9558 1.0000\n O O17 1.0000 0.6722 0.9556 0.0442 1.0000\n O O18 1.0000 0.2205 0.5407 0.2942 1.0000\n O O19 1.0000 0.6597 0.9296 0.5447 1.0000\n O O20 1.0000 0.6706 0.9531 0.7941 1.0000\n O O21 1.0000 0.0454 0.7171 0.0441 1.0000\n O O22 1.0000 0.0676 0.9935 0.2941 1.0000\n O O23 1.0000 0.0574 0.7207 0.5448 1.0000\n O O24 1.0000 0.0492 0.7183 0.7941 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "84287acc-0756-4792-917f-9c3ef59a2fac", "mp_id": "mp-1297758", "action_prompt": "Rotate all surrounding atoms within 3.5179 angstrom of the center atom at index 11 by 81.3178 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaFeTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaFeTeO6\n_chemical_formula_sum 'La4 Fe4 Te4 O24'\n_cell_volume 501.5087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.0000 1\n La La1 1 0.5000 0.5000 0.5000 1\n La La2 1 0.0000 1.0000 0.0000 1\n La La3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.7500 0.8335 1\n Fe Fe5 1 0.0000 0.2500 0.6665 1\n Fe Fe6 1 1.0000 0.7500 0.3335 1\n Fe Fe7 1 0.5000 0.2500 0.1664 1\n Te Te8 1 0.0000 0.7500 0.6672 1\n Te Te9 1 0.5000 0.7500 0.1673 1\n Te Te10 1 0.0000 0.2500 0.3328 1\n Te Te11 1 0.5000 0.2500 0.8327 1\n O O12 1 0.6953 0.6441 0.6827 1\n O O13 1 0.1953 0.6441 0.1827 1\n O O14 1 0.6953 0.1441 0.3173 1\n O O15 1 0.1953 0.1441 0.8174 1\n O O16 1 0.3047 0.3559 0.3173 1\n O O17 1 0.8047 0.3559 0.8174 1\n O O18 1 0.3047 0.8559 0.6827 1\n O O19 1 0.8047 0.8559 0.1827 1\n O O20 1 0.1756 0.6441 0.8119 1\n O O21 1 0.6756 0.6441 0.3119 1\n O O22 1 0.1756 0.1441 0.1881 1\n O O23 1 0.6756 0.1441 0.6881 1\n O O24 1 0.8244 0.3559 0.1881 1\n O O25 1 0.3244 0.3559 0.6881 1\n O O26 1 0.8244 0.8559 0.8119 1\n O O27 1 0.3244 0.8559 0.3119 1\n O O28 1 0.1303 0.6446 0.5069 1\n O O29 1 0.6303 0.6446 0.0069 1\n O O30 1 0.1303 0.1446 0.4931 1\n O O31 1 0.6303 0.1446 0.9931 1\n O O32 1 0.8697 0.3554 0.4931 1\n O O33 1 0.3697 0.3554 0.9931 1\n O O34 1 0.8697 0.8554 0.5069 1\n O O35 1 0.3697 0.8554 0.0069 1\n", "output": "data_image0\n_chemical_formula_structural La4Fe4Te4O24\n_chemical_formula_sum \"La4 Fe4 Te4 O24\"\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 1e-06 0.5000 9e-06 1.0000\n La La2 1.0000 0.5000 0.5000 0.5000 1.0000\n La La3 1.0000 0.0000 1.0000 6e-06 1.0000\n La La4 1.0000 0.5000 2e-06 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.7500 0.8335 1.0000\n Fe Fe2 1.0000 0.9998 0.3938 0.8076 1.0000\n Fe Fe3 1.0000 1.0000 0.7500 0.3335 1.0000\n Fe Fe4 1.0000 0.4994 0.8263 0.7322 1.0000\n Te Te1 1.0000 0.0000 0.7500 0.6672 1.0000\n Te Te2 1.0000 0.5000 0.7500 0.1672 1.0000\n Te Te3 1.0000 1e-06 0.2500 0.3328 1.0000\n Te Te4 1.0000 0.5000 0.2500 0.8327 1.0000\n O O1 1.0000 0.6953 0.6441 0.6827 1.0000\n O O2 1.0000 0.1953 0.6441 0.1827 1.0000\n O O3 1.0000 0.6953 0.1441 0.3173 1.0000\n O O4 1.0000 0.1952 0.2473 0.7107 1.0000\n O O5 1.0000 0.3047 0.3559 0.3173 1.0000\n O O6 1.0000 0.8048 0.2793 0.9501 1.0000\n O O7 1.0000 0.3047 0.8559 0.6827 1.0000\n O O8 1.0000 0.8047 0.8559 0.1827 1.0000\n O O9 1.0000 0.1756 0.6441 0.8119 1.0000\n O O10 1.0000 0.6756 0.6441 0.3119 1.0000\n O O11 1.0000 0.1756 0.1441 0.1881 1.0000\n O O12 1.0000 0.6754 0.3591 0.6913 1.0000\n O O13 1.0000 0.8244 0.3559 0.1881 1.0000\n O O14 1.0000 0.3243 0.3910 0.9305 1.0000\n O O15 1.0000 0.8244 0.8559 0.8119 1.0000\n O O16 1.0000 0.3244 0.8559 0.3119 1.0000\n O O17 1.0000 0.1303 0.6446 0.5069 1.0000\n O O18 1.0000 0.6303 0.6446 0.0069 1.0000\n O O19 1.0000 0.1303 0.1446 0.4931 1.0000\n O O20 1.0000 0.6304 0.0954 0.7379 1.0000\n O O21 1.0000 0.8697 0.3554 0.4931 1.0000\n O O22 1.0000 0.3699 0.1272 0.9760 1.0000\n O O23 1.0000 0.8697 0.8554 0.5069 1.0000\n O O24 1.0000 0.3697 0.8554 0.0069 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "666ab870-c286-4597-899c-d53dd82b04dc", "mp_id": "mp-1299593", "action_prompt": "Rotate all surrounding atoms within 3.7519 angstrom of the center atom at index 2 by 135.0646 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Mn3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3TeO8\n_chemical_formula_sum 'Li6 Mn6 Te2 O16'\n_cell_volume 340.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2152 0.7582 0.7382 1\n Li Li1 1 0.7853 0.2408 0.2618 1\n Li Li2 1 0.7518 0.7465 0.7500 1\n Li Li3 1 0.2482 0.2530 0.2501 1\n Li Li4 1 0.2608 0.7162 0.2380 1\n Li Li5 1 0.7397 0.2837 0.7620 1\n Mn Mn6 1 0.9991 0.5004 0.0001 1\n Mn Mn7 1 0.5005 0.0001 0.5003 1\n Mn Mn8 1 0.4995 0.0003 0.9998 1\n Mn Mn9 1 0.0006 0.0002 0.5004 1\n Mn Mn10 1 0.4994 0.4998 0.9998 1\n Mn Mn11 1 0.0003 0.5000 0.5000 1\n Te Te12 1 0.5003 0.5000 0.5000 1\n Te Te13 1 0.9997 0.0001 0.9999 1\n O O14 1 0.6723 0.6152 0.8964 1\n O O15 1 0.1150 0.1720 0.3966 1\n O O16 1 0.8858 0.8280 0.6036 1\n O O17 1 0.3268 0.3850 0.1036 1\n O O18 1 0.1636 0.6011 0.3925 1\n O O19 1 0.6737 0.1110 0.8872 1\n O O20 1 0.5959 0.6148 0.3791 1\n O O21 1 0.1135 0.0985 0.8797 1\n O O22 1 0.1018 0.6639 0.8913 1\n O O23 1 0.6109 0.1737 0.3871 1\n O O24 1 0.3258 0.8890 0.1125 1\n O O25 1 0.8369 0.3991 0.6076 1\n O O26 1 0.8858 0.9016 0.1200 1\n O O27 1 0.4046 0.3853 0.6210 1\n O O28 1 0.3899 0.8262 0.6131 1\n O O29 1 0.8974 0.3361 0.1085 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn6Te2O16\n_chemical_formula_sum \"Li6 Mn6 Te2 O16\"\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9292 0.1568 0.7382 1.0000\n Li Li2 1.0000 0.7853 0.2408 0.2618 1.0000\n Li Li3 1.0000 0.7518 0.7465 0.7500 1.0000\n Li Li4 1.0000 0.2482 0.2530 0.2501 1.0000\n Li Li5 1.0000 0.2608 0.7162 0.2380 1.0000\n Li Li6 1.0000 0.3837 0.2759 0.7620 1.0000\n Mn Mn1 1.0000 0.3625 0.1533 0.0001 1.0000\n Mn Mn2 1.0000 0.1912 0.5491 0.5003 1.0000\n Mn Mn3 1.0000 0.2666 0.9921 0.9998 1.0000\n Mn Mn4 1.0000 0.0006 0.0002 0.5004 1.0000\n Mn Mn5 1.0000 0.4994 0.4998 0.9998 1.0000\n Mn Mn6 1.0000 0.7530 0.4033 0.5000 1.0000\n Te Te1 1.0000 0.5949 0.9994 0.5000 1.0000\n Te Te2 1.0000 0.1081 0.5884 0.9999 1.0000\n O O1 1.0000 0.6929 0.0848 0.8964 1.0000\n O O2 1.0000 0.1150 0.1720 0.3966 1.0000\n O O3 1.0000 0.7533 0.4191 0.6036 1.0000\n O O4 1.0000 0.3268 0.3850 0.1036 1.0000\n O O5 1.0000 0.1636 0.6011 0.3925 1.0000\n O O6 1.0000 0.2840 0.6299 0.8872 1.0000\n O O7 1.0000 0.6392 0.6888 0.3791 1.0000\n O O8 1.0000 0.4500 0.0896 0.8797 1.0000\n O O9 1.0000 0.9119 0.4876 0.8913 1.0000\n O O10 1.0000 0.6109 0.1737 0.3871 1.0000\n O O11 1.0000 0.3258 0.8890 0.1125 1.0000\n O O12 1.0000 0.4231 0.9337 0.6076 1.0000\n O O13 1.0000 0.7403 0.9099 0.1200 1.0000\n O O14 1.0000 0.5506 0.3100 0.6210 1.0000\n O O15 1.0000 0.9101 0.8301 0.6131 1.0000\n O O16 1.0000 0.8974 0.3361 0.1085 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3354a6d5-a6aa-4b98-9223-bf93b7fd684e", "mp_id": "mp-1301981", "action_prompt": "Rotate all surrounding atoms within 3.8311 angstrom of the center atom at index 16 by 175.3443 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2YNi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YNi3O7\n_chemical_formula_sum 'Ba4 Y2 Ni6 O14'\n_cell_volume 356.7008\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5912 0.8177 0.0912 1\n Ba Ba1 1 0.0912 0.8177 0.5912 1\n Ba Ba2 1 0.9088 0.1823 0.4088 1\n Ba Ba3 1 0.4088 0.1823 0.9088 1\n Y Y4 1 0.7500 0.5000 0.2500 1\n Y Y5 1 0.2500 0.5000 0.7500 1\n Ni Ni6 1 0.5000 0.9999 0.5000 1\n Ni Ni7 1 0.0000 1.0000 0.0000 1\n Ni Ni8 1 0.6707 0.6588 0.6707 1\n Ni Ni9 1 0.1713 0.6574 0.1714 1\n Ni Ni10 1 0.3293 0.3412 0.3293 1\n Ni Ni11 1 0.8286 0.3427 0.8286 1\n O O12 1 0.7632 1.0000 0.2369 1\n O O13 1 0.2368 1.0000 0.7632 1\n O O14 1 0.4377 0.6237 0.4377 1\n O O15 1 0.9385 0.6237 0.9385 1\n O O16 1 0.0615 0.3763 0.0615 1\n O O17 1 0.5623 0.3763 0.5623 1\n O O18 1 0.9386 0.6239 0.4375 1\n O O19 1 0.4375 0.6239 0.9386 1\n O O20 1 0.5625 0.3761 0.0614 1\n O O21 1 0.0614 0.3761 0.5625 1\n O O22 1 0.5817 0.8364 0.5817 1\n O O23 1 0.0811 0.8379 0.0811 1\n O O24 1 0.4182 0.1636 0.4183 1\n O O25 1 0.9189 0.1621 0.9189 1\n", "output": "data_image0\n_chemical_formula_structural Ba4Y2Ni6O14\n_chemical_formula_sum \"Ba4 Y2 Ni6 O14\"\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5912 0.8177 0.0912 1.0000\n Ba Ba2 1.0000 0.0912 0.8177 0.5912 1.0000\n Ba Ba3 1.0000 0.7040 0.5795 0.7429 1.0000\n Ba Ba4 1.0000 0.1810 0.5991 0.2348 1.0000\n Y Y1 1.0000 0.8616 0.2629 0.8478 1.0000\n Y Y2 1.0000 0.3384 0.2825 0.3397 1.0000\n Ni Ni1 1.0000 0.5000 0.9999 0.5000 1.0000\n Ni Ni2 1.0000 0.0000 1.0000 0.0000 1.0000\n Ni Ni3 1.0000 0.9172 0.1242 0.3921 1.0000\n Ni Ni4 1.0000 0.4396 0.1060 0.8998 1.0000\n Ni Ni5 1.0000 0.2828 0.4211 0.7954 1.0000\n Ni Ni6 1.0000 0.7604 0.4393 0.2878 1.0000\n O O1 1.0000 0.7632 1.0000 0.2369 1.0000\n O O2 1.0000 0.2368 1.0000 0.7632 1.0000\n O O3 1.0000 0.4377 0.6237 0.4377 1.0000\n O O4 1.0000 0.1386 0.1690 0.1261 1.0000\n O O5 1.0000 0.0615 0.3763 0.0615 1.0000\n O O6 1.0000 0.5623 0.3763 0.5623 1.0000\n O O7 1.0000 0.9386 0.6239 0.4375 1.0000\n O O8 1.0000 0.4375 0.6239 0.9386 1.0000\n O O9 1.0000 0.5623 0.3765 0.0615 1.0000\n O O10 1.0000 0.0380 0.3962 0.5523 1.0000\n O O11 1.0000 0.5817 0.8364 0.5817 1.0000\n O O12 1.0000 0.0811 0.8379 0.0811 1.0000\n O O13 1.0000 0.1949 0.5981 0.7367 1.0000\n O O14 1.0000 0.6709 0.6192 0.2281 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a4e03b74-d68d-42e1-9bc7-48b6da236331", "mp_id": "mp-1302395", "action_prompt": "Rotate all surrounding atoms within 2.8493 angstrom of the center atom at index 13 by 117.2598 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ti2Mn3O10\n_chemical_formula_sum 'Li4 Ti4 Mn6 O20'\n_cell_volume 378.6867\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2397 0.4587 0.4028 1\n Li Li1 1 0.2395 0.9588 0.4027 1\n Li Li2 1 0.7675 0.0387 0.5935 1\n Li Li3 1 0.7669 0.5388 0.5931 1\n Ti Ti4 1 0.1305 0.3428 0.6816 1\n Ti Ti5 1 0.1311 0.8426 0.6818 1\n Ti Ti6 1 0.8609 0.1521 0.3201 1\n Ti Ti7 1 0.8613 0.6523 0.3202 1\n Mn Mn8 1 0.9956 0.7491 0.9969 1\n Mn Mn9 1 0.6938 0.9428 0.8968 1\n Mn Mn10 1 0.3039 0.5604 0.1050 1\n Mn Mn11 1 0.9956 0.2490 0.9970 1\n Mn Mn12 1 0.6934 0.4428 0.8969 1\n Mn Mn13 1 0.3042 0.0606 0.1050 1\n O O14 1 0.0089 0.0405 0.8506 1\n O O15 1 0.0087 0.5406 0.8508 1\n O O16 1 0.9545 0.4579 0.1255 1\n O O17 1 0.9546 0.9578 0.1253 1\n O O18 1 0.3519 0.3643 0.9355 1\n O O19 1 0.3522 0.8644 0.9355 1\n O O20 1 0.6500 0.1345 0.0655 1\n O O21 1 0.6497 0.6346 0.0659 1\n O O22 1 0.0950 0.1455 0.5171 1\n O O23 1 0.0953 0.6454 0.5172 1\n O O24 1 0.9231 0.3562 0.4845 1\n O O25 1 0.9239 0.8562 0.4848 1\n O O26 1 0.1783 0.2411 0.2106 1\n O O27 1 0.1783 0.7411 0.2106 1\n O O28 1 0.8179 0.2646 0.7825 1\n O O29 1 0.8179 0.7645 0.7825 1\n O O30 1 0.4749 0.4362 0.6875 1\n O O31 1 0.4753 0.9362 0.6876 1\n O O32 1 0.5526 0.0645 0.3435 1\n O O33 1 0.5529 0.5645 0.3435 1\n", "output": "data_image0\n_chemical_formula_structural Li4Ti4Mn6O20\n_chemical_formula_sum \"Li4 Ti4 Mn6 O20\"\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2397 0.4587 0.4028 1.0000\n Li Li2 1.0000 0.2395 0.9588 0.4027 1.0000\n Li Li3 1.0000 0.7675 0.0387 0.5935 1.0000\n Li Li4 1.0000 0.7669 0.5388 0.5931 1.0000\n Ti Ti1 1.0000 0.1305 0.3428 0.6816 1.0000\n Ti Ti2 1.0000 0.1311 0.8426 0.6818 1.0000\n Ti Ti3 1.0000 0.8609 0.1521 0.3201 1.0000\n Ti Ti4 1.0000 0.8613 0.6523 0.3202 1.0000\n Mn Mn1 1.0000 0.9956 0.7491 0.9969 1.0000\n Mn Mn2 1.0000 0.6938 0.9428 0.8968 1.0000\n Mn Mn3 1.0000 0.3039 0.5604 0.1050 1.0000\n Mn Mn4 1.0000 0.9956 0.2490 0.9970 1.0000\n Mn Mn5 1.0000 0.6934 0.4428 0.8969 1.0000\n Mn Mn6 1.0000 0.3042 0.0606 0.1050 1.0000\n O O1 1.0000 0.2083 0.2418 0.8506 1.0000\n O O2 1.0000 0.0087 0.5406 0.8508 1.0000\n O O3 1.0000 0.9545 0.4579 0.1255 1.0000\n O O4 1.0000 0.5330 0.8373 0.1253 1.0000\n O O5 1.0000 0.3519 0.3643 0.9355 1.0000\n O O6 1.0000 0.7333 0.9474 0.9355 1.0000\n O O7 1.0000 0.0206 0.1593 0.0655 1.0000\n O O8 1.0000 0.6497 0.6346 0.0659 1.0000\n O O9 1.0000 0.0950 0.1455 0.5171 1.0000\n O O10 1.0000 0.0953 0.6454 0.5172 1.0000\n O O11 1.0000 0.9231 0.3562 0.4845 1.0000\n O O12 1.0000 0.9239 0.8562 0.4848 1.0000\n O O13 1.0000 0.1367 0.9394 0.2106 1.0000\n O O14 1.0000 0.1783 0.7411 0.2106 1.0000\n O O15 1.0000 0.8179 0.2646 0.7825 1.0000\n O O16 1.0000 0.8179 0.7645 0.7825 1.0000\n O O17 1.0000 0.4749 0.4362 0.6875 1.0000\n O O18 1.0000 0.4753 0.9362 0.6876 1.0000\n O O19 1.0000 0.4636 0.2696 0.3435 1.0000\n O O20 1.0000 0.5529 0.5645 0.3435 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "82b14b82-e4c0-4cdf-aac8-e3f610516ebe", "mp_id": "mp-1307565", "action_prompt": "Rotate all surrounding atoms within 2.7472 angstrom of the center atom at index 3 by 66.5768 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Cr3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr3SnO8\n_chemical_formula_sum 'Li4 Cr6 Sn2 O16'\n_cell_volume 313.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1239 0.0655 0.1813 1\n Li Li1 1 0.1230 0.5656 0.6813 1\n Li Li2 1 0.8770 0.4344 0.3188 1\n Li Li3 1 0.8761 0.9344 0.8187 1\n Cr Cr4 1 0.5001 0.0000 1.0000 1\n Cr Cr5 1 0.0001 0.0003 0.5000 1\n Cr Cr6 1 1.0000 0.5000 0.0000 1\n Cr Cr7 1 0.5001 0.9999 0.5001 1\n Cr Cr8 1 0.4998 0.5000 0.0000 1\n Cr Cr9 1 0.4999 0.5000 0.4999 1\n Sn Sn10 1 0.5043 0.2501 0.7500 1\n Sn Sn11 1 0.4957 0.7500 0.2500 1\n O O12 1 0.2765 0.1487 0.3997 1\n O O13 1 0.2718 0.6488 0.8997 1\n O O14 1 0.7281 0.3512 0.1003 1\n O O15 1 0.7235 0.8512 0.6003 1\n O O16 1 0.7178 0.3626 0.6140 1\n O O17 1 0.7136 0.8661 0.1130 1\n O O18 1 0.2569 0.9012 0.6155 1\n O O19 1 0.2597 0.4011 0.1155 1\n O O20 1 0.2655 0.3662 0.6130 1\n O O21 1 0.2588 0.8626 0.1140 1\n O O22 1 0.7413 0.1374 0.8860 1\n O O23 1 0.7345 0.6340 0.3870 1\n O O24 1 0.7402 0.5989 0.8846 1\n O O25 1 0.7430 0.0989 0.3845 1\n O O26 1 0.2865 0.1339 0.8871 1\n O O27 1 0.2821 0.6373 0.3860 1\n", "output": "data_image0\n_chemical_formula_structural Li4Cr6Sn2O16\n_chemical_formula_sum \"Li4 Cr6 Sn2 O16\"\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1239 0.0655 0.1813 1.0000\n Li Li2 1.0000 0.1230 0.5656 0.6813 1.0000\n Li Li3 1.0000 0.8770 0.4344 0.3188 1.0000\n Li Li4 1.0000 0.8761 0.9344 0.8187 1.0000\n Cr Cr1 1.0000 0.5001 0.0000 1.0000 1.0000\n Cr Cr2 1.0000 0.0001 0.0003 0.5000 1.0000\n Cr Cr3 1.0000 1.0000 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr5 1.0000 0.4998 0.5000 0.0000 1.0000\n Cr Cr6 1.0000 0.4999 0.5000 0.4999 1.0000\n Sn Sn1 1.0000 0.5043 0.2501 0.7500 1.0000\n Sn Sn2 1.0000 0.4957 0.7500 0.2500 1.0000\n O O1 1.0000 0.2765 0.1487 0.3997 1.0000\n O O2 1.0000 0.2718 0.6488 0.8997 1.0000\n O O3 1.0000 0.7281 0.3512 0.1003 1.0000\n O O4 1.0000 0.7201 0.8595 0.6003 1.0000\n O O5 1.0000 0.7178 0.3626 0.6140 1.0000\n O O6 1.0000 0.7136 0.8661 0.1130 1.0000\n O O7 1.0000 0.2569 0.9012 0.6155 1.0000\n O O8 1.0000 0.2597 0.4011 0.1155 1.0000\n O O9 1.0000 0.2655 0.3662 0.6130 1.0000\n O O10 1.0000 0.2588 0.8626 0.1140 1.0000\n O O11 1.0000 0.0829 0.3845 0.8860 1.0000\n O O12 1.0000 0.7345 0.6340 0.3870 1.0000\n O O13 1.0000 0.5685 0.8154 0.8846 1.0000\n O O14 1.0000 0.7430 0.0989 0.3845 1.0000\n O O15 1.0000 0.1425 0.8696 0.8871 1.0000\n O O16 1.0000 0.2821 0.6373 0.3860 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3d7bc7e1-1f4d-4406-8cf7-c51c11028e1a", "mp_id": "mp-1310460", "action_prompt": "Rotate all surrounding atoms within 3.0044 angstrom of the center atom at index 15 by 185.9829 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6Mn(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn(FeO3)2\n_chemical_formula_sum 'Li12 Mn2 Fe4 O12'\n_cell_volume 281.1909\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9900 0.3000 0.6863 1\n Li Li1 1 0.9941 0.8025 0.1866 1\n Li Li2 1 0.6378 0.3125 0.9614 1\n Li Li3 1 0.6351 0.8107 0.4626 1\n Li Li4 1 0.9665 0.1426 0.7959 1\n Li Li5 1 0.9787 0.6457 0.2964 1\n Li Li6 1 0.6632 0.4699 0.8521 1\n Li Li7 1 0.6542 0.9677 0.3512 1\n Li Li8 1 0.3321 0.1345 0.5160 1\n Li Li9 1 0.3318 0.6335 0.0173 1\n Li Li10 1 0.3007 0.4787 0.1311 1\n Li Li11 1 0.2976 0.9800 0.6298 1\n Mn Mn12 1 0.3149 0.8073 0.8245 1\n Mn Mn13 1 0.3136 0.3067 0.3233 1\n Fe Fe14 1 0.9866 0.4727 0.4951 1\n Fe Fe15 1 0.6501 0.6390 0.6581 1\n Fe Fe16 1 0.9798 0.9734 0.9897 1\n Fe Fe17 1 0.6467 0.1397 0.1523 1\n O O18 1 0.4891 0.3781 0.6375 1\n O O19 1 0.5030 0.8760 0.1417 1\n O O20 1 0.1374 0.2352 0.0069 1\n O O21 1 0.1268 0.7372 0.5073 1\n O O22 1 0.8407 0.2086 0.4708 1\n O O23 1 0.8375 0.7074 0.9679 1\n O O24 1 0.7912 0.4039 0.1752 1\n O O25 1 0.7912 0.9060 0.6799 1\n O O26 1 0.1533 0.0428 0.2974 1\n O O27 1 0.1734 0.5432 0.8085 1\n O O28 1 0.4563 0.0699 0.8408 1\n O O29 1 0.4826 0.5699 0.3532 1\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe4O12\n_chemical_formula_sum \"Li12 Mn2 Fe4 O12\"\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9900 0.3000 0.6863 1.0000\n Li Li2 1.0000 0.9941 0.8025 0.1866 1.0000\n Li Li3 1.0000 0.6378 0.3125 0.9614 1.0000\n Li Li4 1.0000 0.7543 0.7944 0.8515 1.0000\n Li Li5 1.0000 0.9665 0.1426 0.7959 1.0000\n Li Li6 1.0000 0.2336 0.6167 0.9888 1.0000\n Li Li7 1.0000 0.5496 0.4861 0.4662 1.0000\n Li Li8 1.0000 0.6542 0.9677 0.3512 1.0000\n Li Li9 1.0000 0.3321 0.1345 0.5160 1.0000\n Li Li10 1.0000 0.8191 0.5800 0.2949 1.0000\n Li Li11 1.0000 0.3007 0.4787 0.1311 1.0000\n Li Li12 1.0000 0.2976 0.9800 0.6298 1.0000\n Mn Mn1 1.0000 0.3149 0.8073 0.8245 1.0000\n Mn Mn2 1.0000 0.3136 0.3067 0.3233 1.0000\n Fe Fe1 1.0000 0.9866 0.4727 0.4951 1.0000\n Fe Fe2 1.0000 0.6501 0.6390 0.6581 1.0000\n Fe Fe3 1.0000 0.9798 0.9734 0.9897 1.0000\n Fe Fe4 1.0000 0.6467 0.1397 0.1523 1.0000\n O O1 1.0000 0.4891 0.3781 0.6375 1.0000\n O O2 1.0000 0.5030 0.8760 0.1417 1.0000\n O O3 1.0000 0.1374 0.2352 0.0069 1.0000\n O O4 1.0000 0.2267 0.7235 0.8356 1.0000\n O O5 1.0000 0.8407 0.2086 0.4708 1.0000\n O O6 1.0000 0.5860 0.7333 0.3496 1.0000\n O O7 1.0000 0.7912 0.4039 0.1752 1.0000\n O O8 1.0000 0.7912 0.9060 0.6799 1.0000\n O O9 1.0000 0.1533 0.0428 0.2974 1.0000\n O O10 1.0000 0.0978 0.5546 0.5377 1.0000\n O O11 1.0000 0.4563 0.0699 0.8408 1.0000\n O O12 1.0000 0.6945 0.5444 0.9605 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "18e489c6-4a13-4ab2-a4ce-4cd3bed7f2f4", "mp_id": "mp-1311133", "action_prompt": "Rotate all surrounding atoms within 3.1851 angstrom of the center atom at index 17 by 240.8916 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co4(CuO4)3\n_chemical_formula_sum 'Co4 Cu3 O12'\n_cell_volume 185.9440\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0001 0.5000 0.0001 1\n Co Co1 1 0.0001 1.0000 0.5000 1\n Co Co2 1 0.4999 0.5000 0.5000 1\n Co Co3 1 0.5000 0.0000 0.9999 1\n Cu Cu4 1 0.5002 0.9999 0.5001 1\n Cu Cu5 1 0.9999 0.5002 0.5000 1\n Cu Cu6 1 0.5000 0.4999 0.0001 1\n O O7 1 0.1792 0.1371 0.6736 1\n O O8 1 0.8206 0.8631 0.3263 1\n O O9 1 0.1825 0.5012 0.3195 1\n O O10 1 0.3141 0.1835 0.1343 1\n O O11 1 0.8639 0.2949 0.1924 1\n O O12 1 0.5032 0.3317 0.8044 1\n O O13 1 0.6915 0.1719 0.5249 1\n O O14 1 0.1363 0.7050 0.8076 1\n O O15 1 0.8173 0.4989 0.6805 1\n O O16 1 0.6860 0.8165 0.8657 1\n O O17 1 0.4969 0.6682 0.1956 1\n O O18 1 0.3085 0.8281 0.4750 1\n", "output": "data_image0\n_chemical_formula_structural Co4Cu3O12\n_chemical_formula_sum \"Co4 Cu3 O12\"\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0000 0.5000 0.0001 1.0000\n Co Co2 1.0000 0.0001 1.0000 0.5000 1.0000\n Co Co3 1.0000 0.3321 0.5257 0.0294 1.0000\n Co Co4 1.0000 0.8263 0.5102 0.5338 1.0000\n Cu Cu1 1.0000 0.5002 0.9999 0.5001 1.0000\n Cu Cu2 1.0000 0.8322 0.5254 0.0296 1.0000\n Cu Cu3 1.0000 0.3233 0.0299 0.0270 1.0000\n O O1 1.0000 0.6409 0.7053 0.6688 1.0000\n O O2 1.0000 0.0236 0.3459 0.3903 1.0000\n O O3 1.0000 0.0128 0.7064 0.0298 1.0000\n O O4 1.0000 0.8140 0.2039 0.7125 1.0000\n O O5 1.0000 0.4795 0.0363 0.8237 1.0000\n O O6 1.0000 0.5032 0.3317 0.8044 1.0000\n O O7 1.0000 0.1864 0.8212 0.7028 1.0000\n O O8 1.0000 0.1848 0.0151 0.2350 1.0000\n O O9 1.0000 0.6515 0.3447 0.0292 1.0000\n O O10 1.0000 0.8504 0.8474 0.3463 1.0000\n O O11 1.0000 0.4968 0.6682 0.1956 1.0000\n O O12 1.0000 0.4780 0.2301 0.3561 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "08323e5b-2558-4d84-9724-978f43653276", "mp_id": "mp-1323", "action_prompt": "Rotate all surrounding atoms within 3.2925 angstrom of the center atom at index 62 by 83.1489 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al16 F48'\n_cell_volume 775.8778\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.3364 0.6716 1\n Al Al1 1 0.5000 0.6636 0.6716 1\n Al Al2 1 0.1636 0.0000 0.6716 1\n Al Al3 1 0.8364 0.0000 0.6716 1\n Al Al4 1 0.3364 0.5000 0.3284 1\n Al Al5 1 0.0000 0.1636 0.3284 1\n Al Al6 1 0.0000 0.8364 0.3284 1\n Al Al7 1 0.6636 0.5000 0.3284 1\n Al Al8 1 0.5000 0.0000 0.5877 1\n Al Al9 1 0.0000 0.5000 0.4123 1\n Al Al10 1 0.5000 0.0000 0.0907 1\n Al Al11 1 0.0000 0.5000 0.9093 1\n Al Al12 1 0.2500 0.7500 0.0000 1\n Al Al13 1 0.2500 0.2500 0.0000 1\n Al Al14 1 0.7500 0.7500 0.0000 1\n Al Al15 1 0.7500 0.2500 0.0000 1\n F F16 1 0.5000 0.5000 0.7551 1\n F F17 1 0.0000 0.0000 0.7551 1\n F F18 1 0.0000 0.0000 0.2449 1\n F F19 1 0.5000 0.5000 0.2449 1\n F F20 1 0.1234 0.8766 0.5000 1\n F F21 1 0.3766 0.3766 0.5000 1\n F F22 1 0.6234 0.6234 0.5000 1\n F F23 1 0.8766 0.1234 0.5000 1\n F F24 1 0.3766 0.6234 0.5000 1\n F F25 1 0.1234 0.1234 0.5000 1\n F F26 1 0.8766 0.8766 0.5000 1\n F F27 1 0.6234 0.3766 0.5000 1\n F F28 1 0.5000 0.1736 0.5892 1\n F F29 1 0.5000 0.8264 0.5892 1\n F F30 1 0.3264 0.0000 0.5892 1\n F F31 1 0.1736 0.5000 0.4108 1\n F F32 1 0.6736 0.0000 0.5892 1\n F F33 1 0.8713 0.6287 0.9093 1\n F F34 1 0.1287 0.3713 0.9093 1\n F F35 1 0.1287 0.6287 0.9093 1\n F F36 1 0.6287 0.8713 0.0907 1\n F F37 1 0.3713 0.1287 0.0907 1\n F F38 1 0.3713 0.8713 0.0907 1\n F F39 1 0.6287 0.1287 0.0907 1\n F F40 1 0.6981 0.3722 0.1630 1\n F F41 1 0.8722 0.8019 0.1630 1\n F F42 1 0.1278 0.1981 0.1630 1\n F F43 1 0.3019 0.6278 0.1630 1\n F F44 1 0.8019 0.8722 0.8370 1\n F F45 1 0.1981 0.1278 0.8370 1\n F F46 1 0.3722 0.6981 0.8370 1\n F F47 1 0.6278 0.3019 0.8370 1\n F F48 1 0.8019 0.1278 0.8370 1\n F F49 1 0.6278 0.6981 0.8370 1\n F F50 1 0.3722 0.3019 0.8370 1\n F F51 1 0.1981 0.8722 0.8370 1\n F F52 1 0.6981 0.6278 0.1630 1\n F F53 1 0.3019 0.3722 0.1630 1\n F F54 1 0.1278 0.8019 0.1630 1\n F F55 1 0.8722 0.1981 0.1630 1\n F F56 1 0.0000 0.5000 0.1586 1\n F F57 1 0.5000 0.0000 0.8414 1\n F F58 1 0.0000 0.5000 0.6621 1\n F F59 1 0.5000 0.0000 0.3379 1\n F F60 1 0.8264 0.5000 0.4108 1\n F F61 1 0.0000 0.6736 0.4108 1\n F F62 1 0.0000 0.3264 0.4108 1\n F F63 1 0.8713 0.3713 0.9093 1\n", "output": "data_image0\n_chemical_formula_structural Al16F48\n_chemical_formula_sum \"Al16 F48\"\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5000 0.3364 0.6716 1.0000\n Al Al2 1.0000 0.5000 0.6636 0.6716 1.0000\n Al Al3 1.0000 0.1636 0.0000 0.6716 1.0000\n Al Al4 1.0000 0.8364 0.0000 0.6716 1.0000\n Al Al5 1.0000 0.3364 0.5000 0.3284 1.0000\n Al Al6 1.0000 0.8383 0.3070 0.3284 1.0000\n Al Al7 1.0000 0.0000 0.8364 0.3284 1.0000\n Al Al8 1.0000 0.6636 0.5000 0.3284 1.0000\n Al Al9 1.0000 0.5000 0.0000 0.5877 1.0000\n Al Al10 1.0000 0.1724 0.3471 0.4123 1.0000\n Al Al11 1.0000 0.5000 0.0000 0.0907 1.0000\n Al Al12 1.0000 0.0000 0.5000 0.9093 1.0000\n Al Al13 1.0000 0.2500 0.7500 0.0000 1.0000\n Al Al14 1.0000 0.2500 0.2500 0.0000 1.0000\n Al Al15 1.0000 0.7500 0.7500 0.0000 1.0000\n Al Al16 1.0000 0.7500 0.2500 0.0000 1.0000\n F F1 1.0000 0.5000 0.5000 0.7551 1.0000\n F F2 1.0000 0.0000 0.0000 0.7551 1.0000\n F F3 1.0000 0.0000 0.0000 0.2449 1.0000\n F F4 1.0000 0.5000 0.5000 0.2449 1.0000\n F F5 1.0000 0.1234 0.8766 0.5000 1.0000\n F F6 1.0000 0.3766 0.3766 0.5000 1.0000\n F F7 1.0000 0.6234 0.6234 0.5000 1.0000\n F F8 1.0000 0.9030 0.4319 0.5000 1.0000\n F F9 1.0000 0.3766 0.6234 0.5000 1.0000\n F F10 1.0000 0.8132 0.1796 0.5000 1.0000\n F F11 1.0000 0.8766 0.8766 0.5000 1.0000\n F F12 1.0000 0.6234 0.3766 0.5000 1.0000\n F F13 1.0000 0.5000 0.1736 0.5892 1.0000\n F F14 1.0000 0.5000 0.8264 0.5892 1.0000\n F F15 1.0000 0.3264 0.0000 0.5892 1.0000\n F F16 1.0000 0.1931 0.1748 0.4108 1.0000\n F F17 1.0000 0.6736 0.0000 0.5892 1.0000\n F F18 1.0000 0.8713 0.6287 0.9093 1.0000\n F F19 1.0000 0.1287 0.3713 0.9093 1.0000\n F F20 1.0000 0.1287 0.6287 0.9093 1.0000\n F F21 1.0000 0.6287 0.8713 0.0907 1.0000\n F F22 1.0000 0.3713 0.1287 0.0907 1.0000\n F F23 1.0000 0.3713 0.8713 0.0907 1.0000\n F F24 1.0000 0.6287 0.1287 0.0907 1.0000\n F F25 1.0000 0.6981 0.3722 0.1630 1.0000\n F F26 1.0000 0.8722 0.8019 0.1630 1.0000\n F F27 1.0000 0.8878 0.1842 0.1630 1.0000\n F F28 1.0000 0.3019 0.6278 0.1630 1.0000\n F F29 1.0000 0.8019 0.8722 0.8370 1.0000\n F F30 1.0000 0.1981 0.1278 0.8370 1.0000\n F F31 1.0000 0.3722 0.6981 0.8370 1.0000\n F F32 1.0000 0.6278 0.3019 0.8370 1.0000\n F F33 1.0000 0.8019 0.1278 0.8370 1.0000\n F F34 1.0000 0.6278 0.6981 0.8370 1.0000\n F F35 1.0000 0.3722 0.3019 0.8370 1.0000\n F F36 1.0000 0.1981 0.8722 0.8370 1.0000\n F F37 1.0000 0.6981 0.6278 0.1630 1.0000\n F F38 1.0000 0.3019 0.3722 0.1630 1.0000\n F F39 1.0000 0.1278 0.8019 0.1630 1.0000\n F F40 1.0000 0.9766 0.4451 0.1630 1.0000\n F F41 1.0000 0.1724 0.3471 0.1586 1.0000\n F F42 1.0000 0.5000 0.0000 0.8414 1.0000\n F F43 1.0000 0.1724 0.3471 0.6621 1.0000\n F F44 1.0000 0.5000 0.0000 0.3379 1.0000\n F F45 1.0000 0.2709 0.5266 0.4108 1.0000\n F F46 1.0000 0.0000 0.6736 0.4108 1.0000\n F F47 1.0000 0.0000 0.3264 0.4108 1.0000\n F F48 1.0000 0.8713 0.3713 0.9093 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0083fd9e-126e-4809-8909-f8c36ac07c27", "mp_id": "mp-1329989", "action_prompt": "Rotate all surrounding atoms within 2.0174 angstrom of the center atom at index 6 by 314.9584 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YCu3(WO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu3(WO4)6\n_chemical_formula_sum 'Y2 Cu6 W12 O48'\n_cell_volume 867.7735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3400 0.5000 0.2500 1\n Y Y1 1 0.6600 0.5000 0.7500 1\n Cu Cu2 1 0.7071 0.3333 0.4147 1\n Cu Cu3 1 0.7071 0.6667 0.0853 1\n Cu Cu4 1 0.6950 0.0000 0.7500 1\n Cu Cu5 1 0.2929 0.6667 0.5853 1\n Cu Cu6 1 0.3050 0.0000 0.2500 1\n Cu Cu7 1 0.2929 0.3333 0.9147 1\n W W8 1 0.8258 0.9177 0.5840 1\n W W9 1 0.8257 0.2348 0.2524 1\n W W10 1 0.8336 0.5789 0.9235 1\n W W11 1 0.8336 0.4211 0.5765 1\n W W12 1 0.8257 0.7652 0.2476 1\n W W13 1 0.8258 0.0823 0.9160 1\n W W14 1 0.1742 0.0823 0.4160 1\n W W15 1 0.1664 0.4211 0.0765 1\n W W16 1 0.1743 0.7652 0.7476 1\n W W17 1 0.1664 0.5789 0.4235 1\n W W18 1 0.1742 0.9177 0.0840 1\n W W19 1 0.1743 0.2348 0.7524 1\n O O20 1 0.6729 0.3353 0.5192 1\n O O21 1 0.6583 0.6659 0.1923 1\n O O22 1 0.6654 0.0041 0.8543 1\n O O23 1 0.6654 0.9959 0.6457 1\n O O24 1 0.6583 0.3341 0.3077 1\n O O25 1 0.6729 0.6647 0.9808 1\n O O26 1 0.3271 0.6647 0.4808 1\n O O27 1 0.3346 0.9959 0.1457 1\n O O28 1 0.3417 0.3341 0.8077 1\n O O29 1 0.3346 0.0041 0.3543 1\n O O30 1 0.3271 0.3353 0.0192 1\n O O31 1 0.3417 0.6659 0.6923 1\n O O32 1 0.0993 0.8740 0.5238 1\n O O33 1 0.0949 0.2070 0.1883 1\n O O34 1 0.0949 0.5404 0.8544 1\n O O35 1 0.0949 0.4596 0.6456 1\n O O36 1 0.0949 0.7930 0.3117 1\n O O37 1 0.0993 0.1260 0.9762 1\n O O38 1 0.9007 0.1260 0.4762 1\n O O39 1 0.9051 0.4596 0.1456 1\n O O40 1 0.9051 0.7930 0.8117 1\n O O41 1 0.9051 0.5404 0.3544 1\n O O42 1 0.9007 0.8740 0.0238 1\n O O43 1 0.9051 0.2070 0.6883 1\n O O44 1 0.3861 0.5184 0.3718 1\n O O45 1 0.3973 0.8455 0.0460 1\n O O46 1 0.4014 0.1795 0.7080 1\n O O47 1 0.3973 0.1545 0.4540 1\n O O48 1 0.3861 0.4816 0.1282 1\n O O49 1 0.4014 0.8205 0.7920 1\n O O50 1 0.6139 0.4816 0.6282 1\n O O51 1 0.5986 0.8205 0.2920 1\n O O52 1 0.6027 0.1545 0.9540 1\n O O53 1 0.6027 0.8455 0.5460 1\n O O54 1 0.5986 0.1795 0.2080 1\n O O55 1 0.6139 0.5184 0.8718 1\n O O56 1 0.1106 0.3741 0.5187 1\n O O57 1 0.1069 0.7061 0.1840 1\n O O58 1 0.1079 0.0405 0.8505 1\n O O59 1 0.8894 0.6259 0.4813 1\n O O60 1 0.8921 0.9595 0.1495 1\n O O61 1 0.8931 0.2939 0.8160 1\n O O62 1 0.1079 0.9595 0.6495 1\n O O63 1 0.1069 0.2939 0.3160 1\n O O64 1 0.1106 0.6259 0.9813 1\n O O65 1 0.8921 0.0405 0.3505 1\n O O66 1 0.8894 0.3741 0.0187 1\n O O67 1 0.8931 0.7061 0.6840 1\n", "output": "data_image0\n_chemical_formula_structural Y2Cu6W12O48\n_chemical_formula_sum \"Y2 Cu6 W12 O48\"\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3400 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.6600 0.5000 0.7500 1.0000\n Cu Cu1 1.0000 0.7071 0.3333 0.4147 1.0000\n Cu Cu2 1.0000 0.7071 0.6667 0.0853 1.0000\n Cu Cu3 1.0000 0.6950 0.0000 0.7500 1.0000\n Cu Cu4 1.0000 0.2929 0.6667 0.5853 1.0000\n Cu Cu5 1.0000 0.3050 0.0000 0.2500 1.0000\n Cu Cu6 1.0000 0.2929 0.3333 0.9147 1.0000\n W W1 1.0000 0.8258 0.9177 0.5840 1.0000\n W W2 1.0000 0.8257 0.2348 0.2524 1.0000\n W W3 1.0000 0.8336 0.5789 0.9235 1.0000\n W W4 1.0000 0.8336 0.4211 0.5765 1.0000\n W W5 1.0000 0.8257 0.7652 0.2476 1.0000\n W W6 1.0000 0.8258 0.0823 0.9160 1.0000\n W W7 1.0000 0.1742 0.0823 0.4160 1.0000\n W W8 1.0000 0.1664 0.4211 0.0765 1.0000\n W W9 1.0000 0.1743 0.7652 0.7476 1.0000\n W W10 1.0000 0.1664 0.5789 0.4235 1.0000\n W W11 1.0000 0.1742 0.9177 0.0840 1.0000\n W W12 1.0000 0.1743 0.2348 0.7524 1.0000\n O O1 1.0000 0.6729 0.3353 0.5192 1.0000\n O O2 1.0000 0.6583 0.6659 0.1923 1.0000\n O O3 1.0000 0.6654 0.0041 0.8543 1.0000\n O O4 1.0000 0.6654 0.9959 0.6457 1.0000\n O O5 1.0000 0.6583 0.3341 0.3077 1.0000\n O O6 1.0000 0.6729 0.6647 0.9808 1.0000\n O O7 1.0000 0.3271 0.6647 0.4808 1.0000\n O O8 1.0000 0.3346 0.9496 0.7768 1.0000\n O O9 1.0000 0.3417 0.3341 0.8077 1.0000\n O O10 1.0000 0.3346 0.1606 0.2798 1.0000\n O O11 1.0000 0.3271 0.3353 0.0192 1.0000\n O O12 1.0000 0.3417 0.6659 0.6923 1.0000\n O O13 1.0000 0.0993 0.8740 0.5238 1.0000\n O O14 1.0000 0.0949 0.2070 0.1883 1.0000\n O O15 1.0000 0.0949 0.5404 0.8544 1.0000\n O O16 1.0000 0.0949 0.4596 0.6456 1.0000\n O O17 1.0000 0.0949 0.7930 0.3117 1.0000\n O O18 1.0000 0.0993 0.1260 0.9762 1.0000\n O O19 1.0000 0.9007 0.1260 0.4762 1.0000\n O O20 1.0000 0.9051 0.4596 0.1456 1.0000\n O O21 1.0000 0.9051 0.7930 0.8117 1.0000\n O O22 1.0000 0.9051 0.5404 0.3544 1.0000\n O O23 1.0000 0.9007 0.8740 0.0238 1.0000\n O O24 1.0000 0.9051 0.2070 0.6883 1.0000\n O O25 1.0000 0.3861 0.5184 0.3718 1.0000\n O O26 1.0000 0.3973 0.8455 0.0460 1.0000\n O O27 1.0000 0.4014 0.1795 0.7080 1.0000\n O O28 1.0000 0.3973 0.1545 0.4540 1.0000\n O O29 1.0000 0.3861 0.4816 0.1282 1.0000\n O O30 1.0000 0.4014 0.8205 0.7920 1.0000\n O O31 1.0000 0.6139 0.4816 0.6282 1.0000\n O O32 1.0000 0.5986 0.8205 0.2920 1.0000\n O O33 1.0000 0.6027 0.1545 0.9540 1.0000\n O O34 1.0000 0.6027 0.8455 0.5460 1.0000\n O O35 1.0000 0.5986 0.1795 0.2080 1.0000\n O O36 1.0000 0.6139 0.5184 0.8718 1.0000\n O O37 1.0000 0.1106 0.3741 0.5187 1.0000\n O O38 1.0000 0.1069 0.7061 0.1840 1.0000\n O O39 1.0000 0.1079 0.0405 0.8505 1.0000\n O O40 1.0000 0.8894 0.6259 0.4813 1.0000\n O O41 1.0000 0.8921 0.9595 0.1495 1.0000\n O O42 1.0000 0.8931 0.2939 0.8160 1.0000\n O O43 1.0000 0.1079 0.9595 0.6495 1.0000\n O O44 1.0000 0.1069 0.2939 0.3160 1.0000\n O O45 1.0000 0.1106 0.6259 0.9813 1.0000\n O O46 1.0000 0.8921 0.0405 0.3505 1.0000\n O O47 1.0000 0.8894 0.3741 0.0187 1.0000\n O O48 1.0000 0.8931 0.7061 0.6840 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1f8e1eb4-2450-40e0-bae9-7647b7735370", "mp_id": "mp-1330925", "action_prompt": "Rotate all surrounding atoms within 1.9932 angstrom of the center atom at index 26 by 234.0860 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ZnCuSb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuSb2O7\n_chemical_formula_sum 'Zn6 Cu6 Sb12 O42'\n_cell_volume 951.1963\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4429 0.8640 0.5793 1\n Zn Zn1 1 0.9359 0.5000 0.7500 1\n Zn Zn2 1 0.4429 0.1360 0.9207 1\n Zn Zn3 1 0.0641 0.5000 0.2500 1\n Zn Zn4 1 0.5571 0.1360 0.4207 1\n Zn Zn5 1 0.5571 0.8640 0.0793 1\n Cu Cu6 1 0.9244 0.1979 0.4144 1\n Cu Cu7 1 0.0756 0.8021 0.5856 1\n Cu Cu8 1 0.4305 0.5000 0.2500 1\n Cu Cu9 1 0.9244 0.8021 0.0856 1\n Cu Cu10 1 0.5695 0.5000 0.7500 1\n Cu Cu11 1 0.0756 0.1979 0.9144 1\n Sb Sb12 1 0.2221 0.8211 0.2944 1\n Sb Sb13 1 0.7511 0.8367 0.3736 1\n Sb Sb14 1 0.2489 0.8367 0.8736 1\n Sb Sb15 1 0.7779 0.8211 0.7944 1\n Sb Sb16 1 0.2742 0.4964 0.9636 1\n Sb Sb17 1 0.7511 0.1633 0.1264 1\n Sb Sb18 1 0.7258 0.4964 0.4636 1\n Sb Sb19 1 0.2489 0.1633 0.6264 1\n Sb Sb20 1 0.2742 0.5036 0.5364 1\n Sb Sb21 1 0.7258 0.5036 0.0364 1\n Sb Sb22 1 0.7779 0.1789 0.7056 1\n Sb Sb23 1 0.2221 0.1789 0.2056 1\n O O24 1 0.7427 0.7887 0.9738 1\n O O25 1 0.7609 0.1441 0.3044 1\n O O26 1 0.8496 0.0000 0.7500 1\n O O27 1 0.9218 0.4942 0.1118 1\n O O28 1 0.4097 0.0628 0.5631 1\n O O29 1 0.9311 0.7273 0.7098 1\n O O30 1 0.3464 0.6765 0.9416 1\n O O31 1 0.0782 0.4942 0.6118 1\n O O32 1 0.7412 0.5444 0.8580 1\n O O33 1 0.4097 0.9372 0.9369 1\n O O34 1 0.7412 0.4556 0.6420 1\n O O35 1 0.4398 0.4204 0.8804 1\n O O36 1 0.9567 0.1449 0.0624 1\n O O37 1 0.0689 0.7273 0.2098 1\n O O38 1 0.6536 0.3235 0.0584 1\n O O39 1 0.3464 0.3235 0.5584 1\n O O40 1 0.9311 0.2727 0.7902 1\n O O41 1 0.5903 0.9372 0.4369 1\n O O42 1 0.2573 0.7887 0.4738 1\n O O43 1 0.5602 0.5796 0.1196 1\n O O44 1 0.4189 0.1954 0.2803 1\n O O45 1 0.2588 0.4556 0.1420 1\n O O46 1 0.0433 0.1449 0.5624 1\n O O47 1 0.2588 0.5444 0.3580 1\n O O48 1 0.9218 0.5058 0.3882 1\n O O49 1 0.5602 0.4204 0.3804 1\n O O50 1 0.0782 0.5058 0.8882 1\n O O51 1 0.5811 0.1954 0.7803 1\n O O52 1 0.5811 0.8046 0.7197 1\n O O53 1 0.0433 0.8551 0.9376 1\n O O54 1 0.0689 0.2727 0.2902 1\n O O55 1 0.7427 0.2113 0.5262 1\n O O56 1 0.1504 0.0000 0.2500 1\n O O57 1 0.2391 0.1441 0.8044 1\n O O58 1 0.5903 0.0628 0.0631 1\n O O59 1 0.9567 0.8551 0.4376 1\n O O60 1 0.2573 0.2113 0.0262 1\n O O61 1 0.7609 0.8559 0.1956 1\n O O62 1 0.4398 0.5796 0.6196 1\n O O63 1 0.6536 0.6765 0.4416 1\n O O64 1 0.2391 0.8559 0.6956 1\n O O65 1 0.4189 0.8046 0.2197 1\n", "output": "data_image0\n_chemical_formula_structural Zn6Cu6Sb12O42\n_chemical_formula_sum \"Zn6 Cu6 Sb12 O42\"\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4429 0.8640 0.5793 1.0000\n Zn Zn2 1.0000 0.9359 0.5000 0.7500 1.0000\n Zn Zn3 1.0000 0.4429 0.1360 0.9207 1.0000\n Zn Zn4 1.0000 0.0641 0.5000 0.2500 1.0000\n Zn Zn5 1.0000 0.5571 0.1360 0.4207 1.0000\n Zn Zn6 1.0000 0.5571 0.8640 0.0793 1.0000\n Cu Cu1 1.0000 0.9244 0.1979 0.4144 1.0000\n Cu Cu2 1.0000 0.0756 0.8021 0.5856 1.0000\n Cu Cu3 1.0000 0.4305 0.5000 0.2500 1.0000\n Cu Cu4 1.0000 0.9244 0.8021 0.0856 1.0000\n Cu Cu5 1.0000 0.5695 0.5000 0.7500 1.0000\n Cu Cu6 1.0000 0.0756 0.1979 0.9144 1.0000\n Sb Sb1 1.0000 0.2221 0.8211 0.2944 1.0000\n Sb Sb2 1.0000 0.7511 0.8367 0.3736 1.0000\n Sb Sb3 1.0000 0.2489 0.8367 0.8736 1.0000\n Sb Sb4 1.0000 0.9370 0.8241 0.7700 1.0000\n Sb Sb5 1.0000 0.2742 0.4964 0.9636 1.0000\n Sb Sb6 1.0000 0.7511 0.1633 0.1264 1.0000\n Sb Sb7 1.0000 0.7258 0.4964 0.4636 1.0000\n Sb Sb8 1.0000 0.2489 0.1633 0.6264 1.0000\n Sb Sb9 1.0000 0.2742 0.5036 0.5364 1.0000\n Sb Sb10 1.0000 0.7258 0.5036 0.0364 1.0000\n Sb Sb11 1.0000 0.8463 0.1643 0.8221 1.0000\n Sb Sb12 1.0000 0.2221 0.1789 0.2056 1.0000\n O O1 1.0000 0.7427 0.7887 0.9738 1.0000\n O O2 1.0000 0.7609 0.1441 0.3044 1.0000\n O O3 1.0000 0.8496 0.0000 0.7500 1.0000\n O O4 1.0000 0.9218 0.4942 0.1118 1.0000\n O O5 1.0000 0.4097 0.0628 0.5631 1.0000\n O O6 1.0000 0.9311 0.7273 0.7098 1.0000\n O O7 1.0000 0.3464 0.6765 0.9416 1.0000\n O O8 1.0000 0.0782 0.4942 0.6118 1.0000\n O O9 1.0000 0.7412 0.5444 0.8580 1.0000\n O O10 1.0000 0.4097 0.9372 0.9369 1.0000\n O O11 1.0000 0.7412 0.4556 0.6420 1.0000\n O O12 1.0000 0.4398 0.4204 0.8804 1.0000\n O O13 1.0000 0.9567 0.1449 0.0624 1.0000\n O O14 1.0000 0.0689 0.7273 0.2098 1.0000\n O O15 1.0000 0.6536 0.3235 0.0584 1.0000\n O O16 1.0000 0.3464 0.3235 0.5584 1.0000\n O O17 1.0000 0.9311 0.2727 0.7902 1.0000\n O O18 1.0000 0.5903 0.9372 0.4369 1.0000\n O O19 1.0000 0.2573 0.7887 0.4738 1.0000\n O O20 1.0000 0.5602 0.5796 0.1196 1.0000\n O O21 1.0000 0.4189 0.1954 0.2803 1.0000\n O O22 1.0000 0.2588 0.4556 0.1420 1.0000\n O O23 1.0000 0.0433 0.1449 0.5624 1.0000\n O O24 1.0000 0.2588 0.5444 0.3580 1.0000\n O O25 1.0000 0.9218 0.5058 0.3882 1.0000\n O O26 1.0000 0.5602 0.4204 0.3804 1.0000\n O O27 1.0000 0.0782 0.5058 0.8882 1.0000\n O O28 1.0000 0.5811 0.1954 0.7803 1.0000\n O O29 1.0000 0.5811 0.8046 0.7197 1.0000\n O O30 1.0000 0.0433 0.8551 0.9376 1.0000\n O O31 1.0000 0.0689 0.2727 0.2902 1.0000\n O O32 1.0000 0.7427 0.2113 0.5262 1.0000\n O O33 1.0000 0.1504 0.0000 0.2500 1.0000\n O O34 1.0000 0.2391 0.1441 0.8044 1.0000\n O O35 1.0000 0.5903 0.0628 0.0631 1.0000\n O O36 1.0000 0.9567 0.8551 0.4376 1.0000\n O O37 1.0000 0.2573 0.2113 0.0262 1.0000\n O O38 1.0000 0.7609 0.8559 0.1956 1.0000\n O O39 1.0000 0.4398 0.5796 0.6196 1.0000\n O O40 1.0000 0.6536 0.6765 0.4416 1.0000\n O O41 1.0000 0.2391 0.8559 0.6956 1.0000\n O O42 1.0000 0.4189 0.8046 0.2197 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e0dc6bdb-f952-41fb-b7a8-849a7e586e61", "mp_id": "mp-1337025", "action_prompt": "Rotate all surrounding atoms within 2.0112 angstrom of the center atom at index 1 by 58.9699 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti4(FeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti4(FeO4)3\n_chemical_formula_sum 'Ti4 Fe3 O12'\n_cell_volume 209.3072\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.5000 0.5000 1\n Ti Ti1 1 0.0000 0.5000 0.0000 1\n Ti Ti2 1 0.0000 0.0000 0.5000 1\n Ti Ti3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.5000 0.5000 0.0000 1\n Fe Fe5 1 0.5000 0.0000 0.5000 1\n Fe Fe6 1 0.0000 0.5000 0.5000 1\n O O7 1 0.1979 0.8890 0.6911 1\n O O8 1 0.1979 0.5067 0.3089 1\n O O9 1 0.8021 0.4933 0.6911 1\n O O10 1 0.3089 0.1979 0.5067 1\n O O11 1 0.8890 0.6911 0.1979 1\n O O12 1 0.1110 0.3089 0.8021 1\n O O13 1 0.3089 0.8021 0.1110 1\n O O14 1 0.5067 0.3089 0.1979 1\n O O15 1 0.8021 0.1110 0.3089 1\n O O16 1 0.6911 0.1979 0.8890 1\n O O17 1 0.6911 0.8021 0.4933 1\n O O18 1 0.4933 0.6911 0.8021 1\n", "output": "data_image0\n_chemical_formula_structural Ti4Fe3O12\n_chemical_formula_sum \"Ti4 Fe3 O12\"\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ti Ti2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1979 0.8890 0.6911 1.0000\n O O2 1.0000 0.9107 0.4805 0.2565 1.0000\n O O3 1.0000 0.1742 0.6270 0.9587 1.0000\n O O4 1.0000 0.3089 0.1979 0.5067 1.0000\n O O5 1.0000 0.7332 0.0417 0.8989 1.0000\n O O6 1.0000 0.3517 0.0659 0.3162 1.0000\n O O7 1.0000 0.2112 0.8651 0.2368 1.0000\n O O8 1.0000 0.5067 0.3089 0.1979 1.0000\n O O9 1.0000 0.8021 0.1110 0.3089 1.0000\n O O10 1.0000 0.8737 0.2425 0.9783 1.0000\n O O11 1.0000 0.6911 0.8021 0.4933 1.0000\n O O12 1.0000 0.4933 0.6911 0.8021 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4713ddd8-e9d2-4ea7-8c3d-1c1e8bed73ce", "mp_id": "mp-1337931", "action_prompt": "Rotate all surrounding atoms within 2.9000 angstrom of the center atom at index 50 by 230.1219 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RhSCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSCl5\n_chemical_formula_sum 'Rh12 S12 Cl60'\n_cell_volume 2303.5357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.9376 0.8398 0.9378 1\n Rh Rh1 1 0.3150 0.0601 0.4156 1\n Rh Rh2 1 0.0601 0.3150 0.9156 1\n Rh Rh3 1 0.0180 0.6372 0.8525 1\n Rh Rh4 1 0.6850 0.9399 0.5844 1\n Rh Rh5 1 0.1602 0.0624 0.5622 1\n Rh Rh6 1 0.0624 0.1602 0.0622 1\n Rh Rh7 1 0.9399 0.6850 0.0844 1\n Rh Rh8 1 0.3628 0.9820 0.6475 1\n Rh Rh9 1 0.6372 0.0180 0.3525 1\n Rh Rh10 1 0.8398 0.9376 0.4378 1\n Rh Rh11 1 0.9820 0.3628 0.1475 1\n S S12 1 0.9199 0.2948 0.9137 1\n S S13 1 0.2948 0.9199 0.4137 1\n S S14 1 0.7544 0.5392 0.2173 1\n S S15 1 0.7053 0.0801 0.5863 1\n S S16 1 0.0801 0.7053 0.0863 1\n S S17 1 0.7291 0.1292 0.8815 1\n S S18 1 0.2456 0.4608 0.7827 1\n S S19 1 0.2709 0.8708 0.1185 1\n S S20 1 0.5392 0.7544 0.7173 1\n S S21 1 0.4608 0.2456 0.2827 1\n S S22 1 0.1292 0.7291 0.3815 1\n S S23 1 0.8708 0.2709 0.6185 1\n Cl Cl24 1 0.1730 0.2131 0.5675 1\n Cl Cl25 1 0.3765 0.4426 0.0683 1\n Cl Cl26 1 0.9352 0.3144 0.8329 1\n Cl Cl27 1 0.5574 0.6235 0.4317 1\n Cl Cl28 1 0.5323 0.1451 0.5012 1\n Cl Cl29 1 0.4426 0.3765 0.5683 1\n Cl Cl30 1 0.6959 0.8538 0.1599 1\n Cl Cl31 1 0.6856 0.0648 0.6671 1\n Cl Cl32 1 0.1451 0.5323 0.0012 1\n Cl Cl33 1 0.5835 0.3381 0.9180 1\n Cl Cl34 1 0.6619 0.4165 0.5820 1\n Cl Cl35 1 0.3734 0.1407 0.6419 1\n Cl Cl36 1 0.1407 0.3734 0.1419 1\n Cl Cl37 1 0.3354 0.8389 0.6389 1\n Cl Cl38 1 0.2131 0.1730 0.0675 1\n Cl Cl39 1 0.3284 0.5443 0.7353 1\n Cl Cl40 1 0.1209 0.8820 0.3138 1\n Cl Cl41 1 0.9045 0.1505 0.0569 1\n Cl Cl42 1 0.2706 0.0122 0.9781 1\n Cl Cl43 1 0.1395 0.3024 0.3401 1\n Cl Cl44 1 0.8270 0.7869 0.4325 1\n Cl Cl45 1 0.5443 0.3284 0.2353 1\n Cl Cl46 1 0.6235 0.5574 0.9317 1\n Cl Cl47 1 0.3144 0.9352 0.3329 1\n Cl Cl48 1 0.4461 0.8882 0.7730 1\n Cl Cl49 1 0.6646 0.1611 0.3611 1\n Cl Cl50 1 0.8389 0.3354 0.1389 1\n Cl Cl51 1 0.3381 0.5835 0.4180 1\n Cl Cl52 1 0.3024 0.1395 0.8401 1\n Cl Cl53 1 0.6215 0.8569 0.3579 1\n Cl Cl54 1 0.4503 0.6690 0.7645 1\n Cl Cl55 1 0.7801 0.6611 0.0837 1\n Cl Cl56 1 0.8495 0.0955 0.4431 1\n Cl Cl57 1 0.0533 0.1953 0.7053 1\n Cl Cl58 1 0.0122 0.2706 0.4781 1\n Cl Cl59 1 0.0955 0.8495 0.9431 1\n Cl Cl60 1 0.1611 0.6646 0.8611 1\n Cl Cl61 1 0.1180 0.8791 0.1862 1\n Cl Cl62 1 0.1144 0.5418 0.7277 1\n Cl Cl63 1 0.6611 0.7801 0.5837 1\n Cl Cl64 1 0.0603 0.6812 0.1679 1\n Cl Cl65 1 0.8549 0.4677 0.9988 1\n Cl Cl66 1 0.8882 0.4461 0.2730 1\n Cl Cl67 1 0.8538 0.6959 0.6599 1\n Cl Cl68 1 0.7869 0.8270 0.9325 1\n Cl Cl69 1 0.2199 0.3389 0.9163 1\n Cl Cl70 1 0.8056 0.9397 0.7939 1\n Cl Cl71 1 0.9878 0.7294 0.5219 1\n Cl Cl72 1 0.4677 0.8549 0.4988 1\n Cl Cl73 1 0.1505 0.9045 0.5569 1\n Cl Cl74 1 0.8820 0.1209 0.8138 1\n Cl Cl75 1 0.4165 0.6619 0.0820 1\n Cl Cl76 1 0.3389 0.2199 0.4163 1\n Cl Cl77 1 0.6716 0.4557 0.2647 1\n Cl Cl78 1 0.8791 0.1180 0.6862 1\n Cl Cl79 1 0.9397 0.8056 0.2939 1\n Cl Cl80 1 0.5418 0.1144 0.2277 1\n Cl Cl81 1 0.8593 0.6266 0.8581 1\n Cl Cl82 1 0.1953 0.0533 0.2053 1\n Cl Cl83 1 0.7294 0.9878 0.0219 1\n", "output": "data_image0\n_chemical_formula_structural Rh12S12Cl60\n_chemical_formula_sum \"Rh12 S12 Cl60\"\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.9376 0.8398 0.9378 1.0000\n Rh Rh2 1.0000 0.3150 0.0601 0.4156 1.0000\n Rh Rh3 1.0000 0.0601 0.3150 0.9156 1.0000\n Rh Rh4 1.0000 0.0180 0.6372 0.8525 1.0000\n Rh Rh5 1.0000 0.6850 0.9399 0.5844 1.0000\n Rh Rh6 1.0000 0.1602 0.0624 0.5622 1.0000\n Rh Rh7 1.0000 0.3194 0.8763 0.6349 1.0000\n Rh Rh8 1.0000 0.9399 0.6850 0.0844 1.0000\n Rh Rh9 1.0000 0.3628 0.9820 0.6475 1.0000\n Rh Rh10 1.0000 0.6372 0.0180 0.3525 1.0000\n Rh Rh11 1.0000 0.8398 0.9376 0.4378 1.0000\n Rh Rh12 1.0000 0.7520 0.4085 0.0551 1.0000\n S S1 1.0000 0.9199 0.2948 0.9137 1.0000\n S S2 1.0000 0.2948 0.9199 0.4137 1.0000\n S S3 1.0000 0.7544 0.5392 0.2173 1.0000\n S S4 1.0000 0.7053 0.0801 0.5863 1.0000\n S S5 1.0000 0.0801 0.7053 0.0863 1.0000\n S S6 1.0000 0.7291 0.1292 0.8815 1.0000\n S S7 1.0000 0.2456 0.4608 0.7827 1.0000\n S S8 1.0000 0.2709 0.8708 0.1185 1.0000\n S S9 1.0000 0.5392 0.7544 0.7173 1.0000\n S S10 1.0000 0.4608 0.2456 0.2827 1.0000\n S S11 1.0000 0.1292 0.7291 0.3815 1.0000\n S S12 1.0000 0.8708 0.2709 0.6185 1.0000\n Cl Cl1 1.0000 0.1730 0.2131 0.5675 1.0000\n Cl Cl2 1.0000 0.3765 0.4426 0.0683 1.0000\n Cl Cl3 1.0000 0.9352 0.3144 0.8329 1.0000\n Cl Cl4 1.0000 0.5574 0.6235 0.4317 1.0000\n Cl Cl5 1.0000 0.5323 0.1451 0.5012 1.0000\n Cl Cl6 1.0000 0.4426 0.3765 0.5683 1.0000\n Cl Cl7 1.0000 0.6959 0.8538 0.1599 1.0000\n Cl Cl8 1.0000 0.6856 0.0648 0.6671 1.0000\n Cl Cl9 1.0000 0.1451 0.5323 0.0012 1.0000\n Cl Cl10 1.0000 0.5835 0.3381 0.9180 1.0000\n Cl Cl11 1.0000 0.6619 0.4165 0.5820 1.0000\n Cl Cl12 1.0000 0.3734 0.1407 0.6419 1.0000\n Cl Cl13 1.0000 0.1407 0.3734 0.1419 1.0000\n Cl Cl14 1.0000 0.3354 0.8389 0.6389 1.0000\n Cl Cl15 1.0000 0.2131 0.1730 0.0675 1.0000\n Cl Cl16 1.0000 0.3284 0.5443 0.7353 1.0000\n Cl Cl17 1.0000 0.1209 0.8820 0.3138 1.0000\n Cl Cl18 1.0000 0.9045 0.1505 0.0569 1.0000\n Cl Cl19 1.0000 0.2706 0.0122 0.9781 1.0000\n Cl Cl20 1.0000 0.1395 0.3024 0.3401 1.0000\n Cl Cl21 1.0000 0.8270 0.7869 0.4325 1.0000\n Cl Cl22 1.0000 0.5443 0.3284 0.2353 1.0000\n Cl Cl23 1.0000 0.6235 0.5574 0.9317 1.0000\n Cl Cl24 1.0000 0.3144 0.9352 0.3329 1.0000\n Cl Cl25 1.0000 0.4461 0.8882 0.7730 1.0000\n Cl Cl26 1.0000 0.6646 0.1611 0.3611 1.0000\n Cl Cl27 1.0000 0.8389 0.3354 0.1389 1.0000\n Cl Cl28 1.0000 0.3381 0.5835 0.4180 1.0000\n Cl Cl29 1.0000 0.3024 0.1395 0.8401 1.0000\n Cl Cl30 1.0000 0.6215 0.8569 0.3579 1.0000\n Cl Cl31 1.0000 0.4503 0.6690 0.7645 1.0000\n Cl Cl32 1.0000 0.7801 0.6611 0.0837 1.0000\n Cl Cl33 1.0000 0.8495 0.0955 0.4431 1.0000\n Cl Cl34 1.0000 0.0533 0.1953 0.7053 1.0000\n Cl Cl35 1.0000 0.0122 0.2706 0.4781 1.0000\n Cl Cl36 1.0000 0.0955 0.8495 0.9431 1.0000\n Cl Cl37 1.0000 0.1611 0.6646 0.8611 1.0000\n Cl Cl38 1.0000 0.1180 0.8791 0.1862 1.0000\n Cl Cl39 1.0000 0.1144 0.5418 0.7277 1.0000\n Cl Cl40 1.0000 0.6611 0.7801 0.5837 1.0000\n Cl Cl41 1.0000 0.0603 0.6812 0.1679 1.0000\n Cl Cl42 1.0000 0.8549 0.4677 0.9988 1.0000\n Cl Cl43 1.0000 0.8882 0.4461 0.2730 1.0000\n Cl Cl44 1.0000 0.8538 0.6959 0.6599 1.0000\n Cl Cl45 1.0000 0.7869 0.8270 0.9325 1.0000\n Cl Cl46 1.0000 0.2199 0.3389 0.9163 1.0000\n Cl Cl47 1.0000 0.8056 0.9397 0.7939 1.0000\n Cl Cl48 1.0000 0.9878 0.7294 0.5219 1.0000\n Cl Cl49 1.0000 0.4677 0.8549 0.4988 1.0000\n Cl Cl50 1.0000 0.1505 0.9045 0.5569 1.0000\n Cl Cl51 1.0000 0.8820 0.1209 0.8138 1.0000\n Cl Cl52 1.0000 0.4165 0.6619 0.0820 1.0000\n Cl Cl53 1.0000 0.3389 0.2199 0.4163 1.0000\n Cl Cl54 1.0000 0.6716 0.4557 0.2647 1.0000\n Cl Cl55 1.0000 0.8791 0.1180 0.6862 1.0000\n Cl Cl56 1.0000 0.9397 0.8056 0.2939 1.0000\n Cl Cl57 1.0000 0.5418 0.1144 0.2277 1.0000\n Cl Cl58 1.0000 0.8593 0.6266 0.8581 1.0000\n Cl Cl59 1.0000 0.1953 0.0533 0.2053 1.0000\n Cl Cl60 1.0000 0.7294 0.9878 0.0219 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cbc150fc-96d5-4d24-a6fe-3db17ae9a6e6", "mp_id": "mp-1344766", "action_prompt": "Rotate all surrounding atoms within 2.6383 angstrom of the center atom at index 18 by 164.7518 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zn2AgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2AgSbO6\n_chemical_formula_sum 'Zn4 Ag2 Sb2 O12'\n_cell_volume 235.8578\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2500 0.5443 0.4845 1\n Zn Zn1 1 0.7500 0.4557 0.5155 1\n Zn Zn2 1 0.2500 0.0152 0.9392 1\n Zn Zn3 1 0.7500 0.9848 0.0608 1\n Ag Ag4 1 0.5000 0.0000 0.5000 1\n Ag Ag5 1 0.0000 0.0000 0.5000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.5621 0.6540 0.6607 1\n O O9 1 0.9264 0.2010 0.8803 1\n O O10 1 0.0621 0.3460 0.3393 1\n O O11 1 0.4264 0.7990 0.1197 1\n O O12 1 0.5736 0.2010 0.8803 1\n O O13 1 0.0736 0.7990 0.1197 1\n O O14 1 0.7500 0.6022 0.1251 1\n O O15 1 0.9379 0.6540 0.6607 1\n O O16 1 0.2500 0.8889 0.6030 1\n O O17 1 0.4379 0.3460 0.3393 1\n O O18 1 0.2500 0.3978 0.8749 1\n O O19 1 0.7500 0.1111 0.3970 1\n", "output": "data_image0\n_chemical_formula_structural Zn4Ag2Sb2O12\n_chemical_formula_sum \"Zn4 Ag2 Sb2 O12\"\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.1766 0.4419 0.2515 1.0000\n Zn Zn2 1.0000 0.7500 0.4557 0.5155 1.0000\n Zn Zn3 1.0000 0.2621 0.0320 0.8128 1.0000\n Zn Zn4 1.0000 0.7500 0.9848 0.0608 1.0000\n Ag Ag1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ag Ag2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.8443 0.2829 0.6270 1.0000\n Sb Sb2 1.0000 0.3267 0.2583 0.8110 1.0000\n O O1 1.0000 0.5621 0.6540 0.6607 1.0000\n O O2 1.0000 0.9264 0.2010 0.8803 1.0000\n O O3 1.0000 0.0621 0.3460 0.3393 1.0000\n O O4 1.0000 0.4264 0.7990 0.1197 1.0000\n O O5 1.0000 0.5736 0.2010 0.8803 1.0000\n O O6 1.0000 0.0736 0.7990 0.1197 1.0000\n O O7 1.0000 0.7500 0.6022 0.1251 1.0000\n O O8 1.0000 0.9379 0.6540 0.6607 1.0000\n O O9 1.0000 0.2500 0.8889 0.6030 1.0000\n O O10 1.0000 0.4379 0.3460 0.3393 1.0000\n O O11 1.0000 0.2500 0.3978 0.8749 1.0000\n O O12 1.0000 0.7500 0.1111 0.3970 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7312610c-0fb4-41c0-aba1-b6712e2129d6", "mp_id": "mp-1347018", "action_prompt": "Rotate all surrounding atoms within 3.6319 angstrom of the center atom at index 4 by 168.4370 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HoZn(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoZn(CoO3)2\n_chemical_formula_sum 'Ho2 Zn2 Co4 O12'\n_cell_volume 211.2913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3274 0.7730 0.2472 1\n Ho Ho1 1 0.6726 0.7730 0.7472 1\n Zn Zn2 1 0.7954 0.2335 0.2517 1\n Zn Zn3 1 0.2046 0.2335 0.7517 1\n Co Co4 1 0.7629 0.0024 0.9988 1\n Co Co5 1 0.7644 0.4990 0.5009 1\n Co Co6 1 0.2371 0.0024 0.4988 1\n Co Co7 1 0.2356 0.4990 0.0009 1\n O O8 1 0.8001 0.3690 0.7390 1\n O O9 1 0.0554 0.1370 0.0615 1\n O O10 1 0.0629 0.7693 0.4394 1\n O O11 1 0.5716 0.2420 0.0591 1\n O O12 1 0.5672 0.8689 0.4411 1\n O O13 1 0.2803 0.6078 0.7609 1\n O O14 1 0.1999 0.3690 0.2390 1\n O O15 1 0.9446 0.1370 0.5615 1\n O O16 1 0.9371 0.7693 0.9394 1\n O O17 1 0.4328 0.8689 0.9411 1\n O O18 1 0.4284 0.2420 0.5591 1\n O O19 1 0.7197 0.6078 0.2609 1\n", "output": "data_image0\n_chemical_formula_structural Ho2Zn2Co4O12\n_chemical_formula_sum \"Ho2 Zn2 Co4 O12\"\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.1807 0.5872 0.2472 1.0000\n Ho Ho2 1.0000 0.7515 0.7077 0.7472 1.0000\n Zn Zn1 1.0000 0.8231 0.2068 0.2517 1.0000\n Zn Zn2 1.0000 0.3111 0.1280 0.7517 1.0000\n Co Co1 1.0000 0.7629 0.0024 0.9988 1.0000\n Co Co2 1.0000 0.7644 0.4990 0.5009 1.0000\n Co Co3 1.0000 0.2371 0.0024 0.4988 1.0000\n Co Co4 1.0000 0.2356 0.4990 0.0009 1.0000\n O O1 1.0000 0.7044 0.1463 0.7390 1.0000\n O O2 1.0000 0.6009 0.5063 0.0615 1.0000\n O O3 1.0000 0.0629 0.7693 0.4394 1.0000\n O O4 1.0000 0.0758 0.5180 0.0591 1.0000\n O O5 1.0000 0.5672 0.8689 0.4411 1.0000\n O O6 1.0000 0.2803 0.6078 0.7609 1.0000\n O O7 1.0000 0.1999 0.3690 0.2390 1.0000\n O O8 1.0000 0.9446 0.1370 0.5615 1.0000\n O O9 1.0000 0.4583 0.4014 0.9394 1.0000\n O O10 1.0000 0.9332 0.1933 0.9411 1.0000\n O O11 1.0000 0.4284 0.2420 0.5591 1.0000\n O O12 1.0000 0.8249 0.8065 0.2609 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "848fbf7a-de9e-4cc5-ae88-5c0da64290e7", "mp_id": "mp-1348043", "action_prompt": "Rotate all surrounding atoms within 2.1283 angstrom of the center atom at index 1 by 271.2273 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2TaVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2TaVO6\n_chemical_formula_sum 'Mg4 Ta2 V2 O12'\n_cell_volume 214.8263\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.9958 0.0420 1\n Mg Mg1 1 0.7500 0.5168 0.5651 1\n Mg Mg2 1 0.2500 0.4832 0.4349 1\n Mg Mg3 1 0.2500 0.0042 0.9580 1\n Ta Ta4 1 0.0000 0.0000 0.5000 1\n Ta Ta5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.0000 1\n O O8 1 0.4307 0.1716 0.1887 1\n O O9 1 0.5692 0.6868 0.3211 1\n O O10 1 0.5693 0.8284 0.8113 1\n O O11 1 0.0692 0.3132 0.6789 1\n O O12 1 0.2500 0.8642 0.5568 1\n O O13 1 0.4308 0.3132 0.6789 1\n O O14 1 0.9308 0.6868 0.3211 1\n O O15 1 0.0693 0.1716 0.1887 1\n O O16 1 0.7500 0.3824 0.9419 1\n O O17 1 0.9307 0.8284 0.8113 1\n O O18 1 0.2500 0.6176 0.0581 1\n O O19 1 0.7500 0.1358 0.4432 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Ta2V2O12\n_chemical_formula_sum \"Mg4 Ta2 V2 O12\"\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.9958 0.0420 1.0000\n Mg Mg2 1.0000 0.7500 0.5168 0.5651 1.0000\n Mg Mg3 1.0000 0.2500 0.4832 0.4349 1.0000\n Mg Mg4 1.0000 0.2500 0.0042 0.9580 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ta Ta2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V1 1.0000 0.0000 0.5000 0.0000 1.0000\n V V2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4307 0.1716 0.1887 1.0000\n O O2 1.0000 0.5692 0.7738 0.7216 1.0000\n O O3 1.0000 0.5693 0.8284 0.8113 1.0000\n O O4 1.0000 0.0692 0.3132 0.6789 1.0000\n O O5 1.0000 0.2500 0.8642 0.5568 1.0000\n O O6 1.0000 0.4308 0.3132 0.6789 1.0000\n O O7 1.0000 0.9308 0.7738 0.7216 1.0000\n O O8 1.0000 0.0693 0.1716 0.1887 1.0000\n O O9 1.0000 0.7500 0.3824 0.9419 1.0000\n O O10 1.0000 0.9307 0.8284 0.8113 1.0000\n O O11 1.0000 0.2500 0.6176 0.0581 1.0000\n O O12 1.0000 0.7500 0.6377 0.1965 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "91ac0e99-7876-40b9-b8da-3a6dfb01d0ad", "mp_id": "mp-1350284", "action_prompt": "Rotate all surrounding atoms within 3.5801 angstrom of the center atom at index 25 by 164.2034 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MnFe4(BiO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFe4(BiO3)5\n_chemical_formula_sum 'Mn2 Fe8 Bi10 O30'\n_cell_volume 646.7969\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0085 0.8739 0.1434 1\n Mn Mn1 1 0.4060 0.4637 0.3445 1\n Fe Fe2 1 0.8130 0.0821 0.5450 1\n Fe Fe3 1 0.2114 0.6791 0.7450 1\n Fe Fe4 1 0.6111 0.2807 0.9446 1\n Fe Fe5 1 0.1140 0.7811 0.4444 1\n Fe Fe6 1 0.5137 0.3806 0.6450 1\n Fe Fe7 1 0.9130 0.9800 0.8444 1\n Fe Fe8 1 0.3084 0.5779 0.0439 1\n Fe Fe9 1 0.7182 0.1855 0.2462 1\n Bi Bi10 1 0.1040 0.8980 0.2988 1\n Bi Bi11 1 0.5039 0.5054 0.5006 1\n Bi Bi12 1 0.9026 0.1032 0.7008 1\n Bi Bi13 1 0.3017 0.7031 0.9001 1\n Bi Bi14 1 0.7017 0.3047 0.1016 1\n Bi Bi15 1 0.9966 0.0008 0.0001 1\n Bi Bi16 1 0.4095 0.6158 0.2009 1\n Bi Bi17 1 0.8029 0.2012 0.4003 1\n Bi Bi18 1 0.2030 0.8052 0.6011 1\n Bi Bi19 1 0.6012 0.4032 0.8004 1\n O O20 1 0.6100 0.7781 0.2926 1\n O O21 1 0.0126 0.3932 0.4866 1\n O O22 1 0.4155 0.9917 0.6871 1\n O O23 1 0.8157 0.5928 0.8867 1\n O O24 1 0.2105 0.1890 0.0878 1\n O O25 1 0.3200 0.9578 0.2120 1\n O O26 1 0.7034 0.5548 0.4068 1\n O O27 1 0.1061 0.1499 0.6078 1\n O O28 1 0.5065 0.7504 0.8073 1\n O O29 1 0.9023 0.3486 0.0080 1\n O O30 1 0.2006 0.6128 0.3771 1\n O O31 1 0.5955 0.2153 0.5779 1\n O O32 1 0.9952 0.8148 0.7772 1\n O O33 1 0.3888 0.4104 0.9763 1\n O O34 1 0.8010 0.0153 0.1780 1\n O O35 1 0.1074 0.3168 0.2820 1\n O O36 1 0.4954 0.9125 0.4776 1\n O O37 1 0.8965 0.5142 0.6777 1\n O O38 1 0.2962 0.1138 0.8764 1\n O O39 1 0.6842 0.7044 0.0733 1\n O O40 1 0.5476 0.2587 0.3121 1\n O O41 1 0.9517 0.8488 0.5075 1\n O O42 1 0.3503 0.4481 0.7077 1\n O O43 1 0.7529 0.0502 0.9074 1\n O O44 1 0.1574 0.6555 0.1077 1\n O O45 1 0.1709 0.1003 0.3898 1\n O O46 1 0.5626 0.6921 0.5875 1\n O O47 1 0.9629 0.2923 0.7871 1\n O O48 1 0.3594 0.8901 0.9862 1\n O O49 1 0.7758 0.5148 0.1853 1\n", "output": "data_image0\n_chemical_formula_structural Mn2Fe8Bi10O30\n_chemical_formula_sum \"Mn2 Fe8 Bi10 O30\"\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.6479 0.9413 0.2601 1.0000\n Mn Mn2 1.0000 0.4060 0.4637 0.3445 1.0000\n Fe Fe1 1.0000 0.8130 0.0821 0.5450 1.0000\n Fe Fe2 1.0000 0.2114 0.6791 0.7450 1.0000\n Fe Fe3 1.0000 0.6111 0.2807 0.9446 1.0000\n Fe Fe4 1.0000 0.1140 0.7811 0.4444 1.0000\n Fe Fe5 1.0000 0.5137 0.3806 0.6450 1.0000\n Fe Fe6 1.0000 0.9130 0.9800 0.8444 1.0000\n Fe Fe7 1.0000 0.3084 0.5779 0.0439 1.0000\n Fe Fe8 1.0000 0.1362 0.1770 0.2315 1.0000\n Bi Bi1 1.0000 0.3204 0.7926 0.1163 1.0000\n Bi Bi2 1.0000 0.5039 0.5054 0.5006 1.0000\n Bi Bi3 1.0000 0.9026 0.1032 0.7008 1.0000\n Bi Bi4 1.0000 0.3017 0.7031 0.9001 1.0000\n Bi Bi5 1.0000 0.5103 0.4571 0.3654 1.0000\n Bi Bi6 1.0000 0.9966 0.0008 0.0001 1.0000\n Bi Bi7 1.0000 0.9218 0.6384 0.2401 1.0000\n Bi Bi8 1.0000 0.8029 0.2012 0.4003 1.0000\n Bi Bi9 1.0000 0.2030 0.8052 0.6011 1.0000\n Bi Bi10 1.0000 0.6012 0.4032 0.8004 1.0000\n O O1 1.0000 0.7363 0.7014 0.1599 1.0000\n O O2 1.0000 0.0126 0.3932 0.4866 1.0000\n O O3 1.0000 0.4155 0.9917 0.6871 1.0000\n O O4 1.0000 0.8157 0.5928 0.8867 1.0000\n O O5 1.0000 0.8848 0.3403 0.3497 1.0000\n O O6 1.0000 0.3200 0.9578 0.2120 1.0000\n O O7 1.0000 0.7034 0.5548 0.4068 1.0000\n O O8 1.0000 0.1061 0.1499 0.6078 1.0000\n O O9 1.0000 0.5065 0.7504 0.8073 1.0000\n O O10 1.0000 0.9023 0.3486 0.0080 1.0000\n O O11 1.0000 0.2006 0.6128 0.3771 1.0000\n O O12 1.0000 0.5955 0.2153 0.5779 1.0000\n O O13 1.0000 0.9952 0.8148 0.7772 1.0000\n O O14 1.0000 0.3888 0.4104 0.9763 1.0000\n O O15 1.0000 0.0070 0.0905 0.3082 1.0000\n O O16 1.0000 0.7805 0.2417 0.1520 1.0000\n O O17 1.0000 0.4954 0.9125 0.4776 1.0000\n O O18 1.0000 0.8965 0.5142 0.6777 1.0000\n O O19 1.0000 0.2962 0.1138 0.8764 1.0000\n O O20 1.0000 0.6842 0.7044 0.0733 1.0000\n O O21 1.0000 0.2578 0.1676 0.1544 1.0000\n O O22 1.0000 0.9517 0.8488 0.5075 1.0000\n O O23 1.0000 0.3503 0.4481 0.7077 1.0000\n O O24 1.0000 0.7529 0.0502 0.9074 1.0000\n O O25 1.0000 0.3549 0.7733 0.3115 1.0000\n O O26 1.0000 0.1709 0.1003 0.3898 1.0000\n O O27 1.0000 0.5626 0.6921 0.5875 1.0000\n O O28 1.0000 0.9629 0.2923 0.7871 1.0000\n O O29 1.0000 0.3594 0.8901 0.9862 1.0000\n O O30 1.0000 0.5041 0.5712 0.2829 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4dec0d8b-8ac1-419a-806f-099e6ab74d68", "mp_id": "mp-1354141", "action_prompt": "Rotate all surrounding atoms within 3.9211 angstrom of the center atom at index 33 by 246.3415 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiO2\n_chemical_formula_sum 'Ni12 O24'\n_cell_volume 380.5603\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.4965 0.4963 0.1692 1\n Ni Ni1 1 0.0003 0.5007 0.4997 1\n Ni Ni2 1 0.5004 0.4979 0.3341 1\n Ni Ni3 1 0.4964 0.9988 0.1693 1\n Ni Ni4 1 0.5006 0.5006 0.4997 1\n Ni Ni5 1 0.9997 0.4959 0.1692 1\n Ni Ni6 1 0.5006 0.5030 0.6657 1\n Ni Ni7 1 0.5007 0.0004 0.4997 1\n Ni Ni8 1 0.5015 0.5018 0.8317 1\n Ni Ni9 1 0.5016 0.0021 0.8314 1\n Ni Ni10 1 0.0014 0.5018 0.8316 1\n Ni Ni11 1 0.8822 0.8802 0.9512 1\n O O12 1 0.2423 0.2423 0.1004 1\n O O13 1 0.2429 0.7133 0.1002 1\n O O14 1 0.2621 0.2611 0.2385 1\n O O15 1 0.7097 0.2459 0.0994 1\n O O16 1 0.2644 0.2645 0.4218 1\n O O17 1 0.2937 0.7332 0.2462 1\n O O18 1 0.7371 0.7370 0.0962 1\n O O19 1 0.7359 0.2918 0.2460 1\n O O20 1 0.2658 0.7050 0.4213 1\n O O21 1 0.2660 0.2652 0.5679 1\n O O22 1 0.7064 0.2641 0.4219 1\n O O23 1 0.7358 0.7331 0.2460 1\n O O24 1 0.2663 0.2684 0.7527 1\n O O25 1 0.2953 0.7370 0.5775 1\n O O26 1 0.7353 0.7360 0.4312 1\n O O27 1 0.7352 0.2968 0.5781 1\n O O28 1 0.2675 0.2671 0.8993 1\n O O29 1 0.2652 0.7093 0.7533 1\n O O30 1 0.7078 0.2673 0.7531 1\n O O31 1 0.7366 0.7368 0.5775 1\n O O32 1 0.2886 0.7507 0.9033 1\n O O33 1 0.7516 0.2872 0.9033 1\n O O34 1 0.7355 0.7365 0.7638 1\n O O35 1 0.7496 0.7494 0.9036 1\n", "output": "data_image0\n_chemical_formula_structural Ni12O24\n_chemical_formula_sum \"Ni12 O24\"\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.4965 0.4963 0.1692 1.0000\n Ni Ni2 1.0000 0.0003 0.5007 0.4997 1.0000\n Ni Ni3 1.0000 0.5004 0.4979 0.3341 1.0000\n Ni Ni4 1.0000 0.3300 0.0898 0.1693 1.0000\n Ni Ni5 1.0000 0.5006 0.5006 0.4997 1.0000\n Ni Ni6 1.0000 0.9997 0.4959 0.1692 1.0000\n Ni Ni7 1.0000 0.5006 0.5030 0.6657 1.0000\n Ni Ni8 1.0000 0.5007 0.0004 0.4997 1.0000\n Ni Ni9 1.0000 0.9330 0.5656 0.8317 1.0000\n Ni Ni10 1.0000 0.4038 0.0315 0.8314 1.0000\n Ni Ni11 1.0000 0.8690 0.0946 0.8316 1.0000\n Ni Ni12 1.0000 0.4055 0.4540 0.9512 1.0000\n O O1 1.0000 0.4832 0.2683 0.1004 1.0000\n O O2 1.0000 0.2429 0.7133 0.1002 1.0000\n O O3 1.0000 0.2621 0.2611 0.2385 1.0000\n O O4 1.0000 0.5466 0.7740 0.0994 1.0000\n O O5 1.0000 0.2644 0.2645 0.4218 1.0000\n O O6 1.0000 0.2937 0.7332 0.2462 1.0000\n O O7 1.0000 0.0695 0.2975 0.0962 1.0000\n O O8 1.0000 0.7359 0.2918 0.2460 1.0000\n O O9 1.0000 0.2658 0.7050 0.4213 1.0000\n O O10 1.0000 0.2660 0.2652 0.5679 1.0000\n O O11 1.0000 0.7064 0.2641 0.4219 1.0000\n O O12 1.0000 0.7358 0.7331 0.2460 1.0000\n O O13 1.0000 0.6404 0.2679 0.7527 1.0000\n O O14 1.0000 0.2953 0.7370 0.5775 1.0000\n O O15 1.0000 0.7353 0.7360 0.4312 1.0000\n O O16 1.0000 0.7352 0.2968 0.5781 1.0000\n O O17 1.0000 0.6676 0.8293 0.8993 1.0000\n O O18 1.0000 0.1073 0.8569 0.7533 1.0000\n O O19 1.0000 0.6958 0.8009 0.7531 1.0000\n O O20 1.0000 0.7366 0.7368 0.5775 1.0000\n O O21 1.0000 0.1831 0.3450 0.9033 1.0000\n O O22 1.0000 0.7516 0.2872 0.9033 1.0000\n O O23 1.0000 0.1983 0.3030 0.7638 1.0000\n O O24 1.0000 0.2408 0.8581 0.9036 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68e17f73-4741-41e7-aee1-c11fe84d012d", "mp_id": "mp-13560", "action_prompt": "Rotate all surrounding atoms within 3.8668 angstrom of the center atom at index 3 by 262.3876 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YB2Pd7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB2Pd7\n_chemical_formula_sum 'Y1 B2 Pd7'\n_cell_volume 152.2914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n B B1 1 0.7500 0.7500 0.7500 1\n B B2 1 0.2500 0.2500 0.2500 1\n Pd Pd3 1 0.5000 0.0000 0.5000 1\n Pd Pd4 1 0.0000 0.0000 0.5000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.5000 1\n Pd Pd7 1 0.0000 0.5000 0.5000 1\n Pd Pd8 1 0.5000 0.0000 0.0000 1\n Pd Pd9 1 0.0000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural YB2Pd7\n_chemical_formula_sum \"Y1 B2 Pd7\"\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.8921 0.4743 0.7415 1.0000\n B B1 1.0000 0.4915 0.4263 0.5908 1.0000\n B B2 1.0000 0.4252 0.7917 0.3579 1.0000\n Pd Pd1 1.0000 0.5000 0.0000 0.5000 1.0000\n Pd Pd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Pd Pd3 1.0000 0.8504 0.5833 0.2158 1.0000\n Pd Pd4 1.0000 0.9583 0.1090 0.9743 1.0000\n Pd Pd5 1.0000 0.4583 0.1090 0.9743 1.0000\n Pd Pd6 1.0000 0.3921 0.4743 0.7415 1.0000\n Pd Pd7 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "230c571d-d996-4736-ade5-ae1207211ab5", "mp_id": "mp-1368020", "action_prompt": "Rotate all surrounding atoms within 2.1271 angstrom of the center atom at index 11 by 82.8651 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca2CuWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CuWO6\n_chemical_formula_sum 'Ca4 Cu2 W2 O12'\n_cell_volume 240.8788\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0573 0.2661 0.7472 1\n Ca Ca1 1 0.5573 0.7339 0.7528 1\n Ca Ca2 1 0.9427 0.7339 0.2528 1\n Ca Ca3 1 0.4427 0.2661 0.2472 1\n Cu Cu4 1 0.0000 0.5000 0.0000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n W W6 1 0.0000 0.0000 0.5000 1\n W W7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2814 0.7611 0.5538 1\n O O9 1 0.7814 0.2389 0.9462 1\n O O10 1 0.7186 0.2389 0.4462 1\n O O11 1 0.2186 0.7611 0.0538 1\n O O12 1 0.1890 0.3332 0.4538 1\n O O13 1 0.6890 0.6668 0.0462 1\n O O14 1 0.8110 0.6668 0.5462 1\n O O15 1 0.3110 0.3332 0.9538 1\n O O16 1 0.4674 0.1505 0.7540 1\n O O17 1 0.9674 0.8495 0.7460 1\n O O18 1 0.0326 0.1505 0.2540 1\n O O19 1 0.5326 0.8495 0.2460 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu2W2O12\n_chemical_formula_sum \"Ca4 Cu2 W2 O12\"\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0573 0.2661 0.7472 1.0000\n Ca Ca2 1.0000 0.5573 0.7339 0.7528 1.0000\n Ca Ca3 1.0000 0.9427 0.7339 0.2528 1.0000\n Ca Ca4 1.0000 0.4427 0.2661 0.2472 1.0000\n Cu Cu1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.5000 1.0000\n W W2 1.0000 0.5000 0.0133 0.6300 1.0000\n O O1 1.0000 0.2814 0.7611 0.5538 1.0000\n O O2 1.0000 0.7814 0.2389 0.9462 1.0000\n O O3 1.0000 0.7186 0.2389 0.4462 1.0000\n O O4 1.0000 0.2186 0.7611 0.0538 1.0000\n O O5 1.0000 0.1890 0.3332 0.4538 1.0000\n O O6 1.0000 0.6890 0.6668 0.0462 1.0000\n O O7 1.0000 0.8110 0.6668 0.5462 1.0000\n O O8 1.0000 0.3110 0.3332 0.9538 1.0000\n O O9 1.0000 0.4674 0.1505 0.7540 1.0000\n O O10 1.0000 0.9674 0.8495 0.7460 1.0000\n O O11 1.0000 0.0326 0.1505 0.2540 1.0000\n O O12 1.0000 0.5326 0.8495 0.2460 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7297425f-3c4b-45cd-9077-998f7a7e5374", "mp_id": "mp-1370295", "action_prompt": "Rotate all surrounding atoms within 3.3537 angstrom of the center atom at index 11 by 302.7382 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Mn3O10\n_chemical_formula_sum 'Li5 Ti2 Mn3 O10'\n_cell_volume 196.0161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2176 0.4952 0.3996 1\n Li Li1 1 0.3926 0.5099 0.7845 1\n Li Li2 1 0.5051 0.9888 0.5061 1\n Li Li3 1 0.7855 0.5006 0.6038 1\n Li Li4 1 0.6053 0.4855 0.2213 1\n Ti Ti5 1 0.0995 0.0290 0.6882 1\n Ti Ti6 1 0.9011 0.9693 0.3144 1\n Mn Mn7 1 0.9977 0.5001 0.0007 1\n Mn Mn8 1 0.6872 0.9904 0.8952 1\n Mn Mn9 1 0.3115 0.0083 0.1077 1\n O O10 1 0.0505 0.2325 0.8332 1\n O O11 1 0.1349 0.7857 0.5422 1\n O O12 1 0.3160 0.7519 0.9352 1\n O O13 1 0.2172 0.2612 0.2345 1\n O O14 1 0.4250 0.2344 0.6527 1\n O O15 1 0.5745 0.7630 0.3495 1\n O O16 1 0.7782 0.7382 0.7656 1\n O O17 1 0.6801 0.2475 0.0659 1\n O O18 1 0.8647 0.2111 0.4596 1\n O O19 1 0.9475 0.7664 0.1678 1\n", "output": "data_image0\n_chemical_formula_structural Li5Ti2Mn3O10\n_chemical_formula_sum \"Li5 Ti2 Mn3 O10\"\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3696 0.5909 0.5770 1.0000\n Li Li2 1.0000 0.0150 0.5301 0.8220 1.0000\n Li Li3 1.0000 0.4806 0.1096 0.7299 1.0000\n Li Li4 1.0000 0.5544 0.7130 0.9974 1.0000\n Li Li5 1.0000 0.9018 0.7709 0.7501 1.0000\n Ti Ti1 1.0000 0.8872 0.0180 0.6678 1.0000\n Ti Ti2 1.0000 0.0361 0.2877 0.9045 1.0000\n Mn Mn1 1.0000 0.9977 0.5001 0.0007 1.0000\n Mn Mn2 1.0000 0.1257 0.0375 0.9824 1.0000\n Mn Mn3 1.0000 0.3115 0.0083 0.1077 1.0000\n O O1 1.0000 0.6719 0.1419 0.6653 1.0000\n O O2 1.0000 0.1349 0.7857 0.5422 1.0000\n O O3 1.0000 0.7725 0.6789 0.7999 1.0000\n O O4 1.0000 0.5703 0.4292 0.5458 1.0000\n O O5 1.0000 0.1970 0.3290 0.8281 1.0000\n O O6 1.0000 0.7256 0.9756 0.7435 1.0000\n O O7 1.0000 0.3519 0.8766 0.0222 1.0000\n O O8 1.0000 0.6801 0.2475 0.0659 1.0000\n O O9 1.0000 0.7884 0.5185 0.0294 1.0000\n O O10 1.0000 0.2513 0.1641 0.9047 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c8d70780-6a40-4964-a436-0a9238073f56", "mp_id": "mp-1373337", "action_prompt": "Rotate all surrounding atoms within 2.4400 angstrom of the center atom at index 0 by 265.2348 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 279.6610\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3786 0.8062 0.1222 1\n Li Li1 1 0.1229 0.9405 0.3718 1\n Li Li2 1 0.8814 0.0710 0.6205 1\n Li Li3 1 0.6243 0.2000 0.8815 1\n Li Li4 1 0.3787 0.3196 0.1239 1\n Li Li5 1 0.1250 0.4347 0.3728 1\n Li Li6 1 0.8783 0.5588 0.6230 1\n Li Li7 1 0.6101 0.6714 0.8847 1\n Li Li8 1 0.9995 0.4960 0.0021 1\n Mn Mn9 1 0.0057 0.0011 0.0022 1\n Mn Mn10 1 0.2431 0.8748 0.7523 1\n Co Co11 1 0.7527 0.1220 0.2488 1\n Co Co12 1 0.4938 0.2524 0.4982 1\n Co Co13 1 0.2456 0.3815 0.7510 1\n Co Co14 1 0.7520 0.6147 0.2503 1\n Co Co15 1 0.5003 0.7502 0.5002 1\n O O16 1 0.7078 0.6718 0.0658 1\n O O17 1 0.4856 0.7816 0.3125 1\n O O18 1 0.1976 0.9264 0.5691 1\n O O19 1 0.9673 0.0375 0.8137 1\n O O20 1 0.7207 0.1401 0.0661 1\n O O21 1 0.4336 0.2736 0.3233 1\n O O22 1 0.2062 0.4318 0.5682 1\n O O23 1 0.9712 0.5441 0.8035 1\n O O24 1 0.0762 0.9678 0.1735 1\n O O25 1 0.7868 0.0711 0.4356 1\n O O26 1 0.5251 0.2219 0.6837 1\n O O27 1 0.2993 0.3298 0.9301 1\n O O28 1 0.0165 0.4511 0.1979 1\n O O29 1 0.7952 0.5753 0.4343 1\n O O30 1 0.5226 0.7230 0.6896 1\n O O31 1 0.2965 0.8580 0.9277 1\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3786 0.8062 0.1222 1.0000\n Li Li2 1.0000 0.1229 0.9405 0.3718 1.0000\n Li Li3 1.0000 0.8814 0.0710 0.6205 1.0000\n Li Li4 1.0000 0.6243 0.2000 0.8815 1.0000\n Li Li5 1.0000 0.3787 0.3196 0.1239 1.0000\n Li Li6 1.0000 0.1250 0.4347 0.3728 1.0000\n Li Li7 1.0000 0.8783 0.5588 0.6230 1.0000\n Li Li8 1.0000 0.6101 0.6714 0.8847 1.0000\n Li Li9 1.0000 0.7705 0.0639 0.0021 1.0000\n Mn Mn1 1.0000 0.0057 0.0011 0.0022 1.0000\n Mn Mn2 1.0000 0.2431 0.8748 0.7523 1.0000\n Co Co1 1.0000 0.3949 0.3911 0.2488 1.0000\n Co Co2 1.0000 0.4938 0.2524 0.4982 1.0000\n Co Co3 1.0000 0.2456 0.3815 0.7510 1.0000\n Co Co4 1.0000 0.7520 0.6147 0.2503 1.0000\n Co Co5 1.0000 0.5003 0.7502 0.5002 1.0000\n O O1 1.0000 0.0910 0.4255 0.0658 1.0000\n O O2 1.0000 0.2809 0.8480 0.3125 1.0000\n O O3 1.0000 0.1976 0.9264 0.5691 1.0000\n O O4 1.0000 0.9673 0.0375 0.8137 1.0000\n O O5 1.0000 0.4532 0.2842 0.0661 1.0000\n O O6 1.0000 0.4336 0.2736 0.3233 1.0000\n O O7 1.0000 0.2062 0.4318 0.5682 1.0000\n O O8 1.0000 0.9712 0.5441 0.8035 1.0000\n O O9 1.0000 0.6882 0.1648 0.1735 1.0000\n O O10 1.0000 0.7868 0.0711 0.4356 1.0000\n O O11 1.0000 0.5251 0.2219 0.6837 1.0000\n O O12 1.0000 0.2993 0.3298 0.9301 1.0000\n O O13 1.0000 0.0165 0.4511 0.1979 1.0000\n O O14 1.0000 0.7952 0.5753 0.4343 1.0000\n O O15 1.0000 0.5226 0.7230 0.6896 1.0000\n O O16 1.0000 0.3699 0.5159 0.9277 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e8a68527-50d0-467d-82e2-da4c111e2ab5", "mp_id": "mp-1376405", "action_prompt": "Rotate all surrounding atoms within 2.8984 angstrom of the center atom at index 25 by 142.1500 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiF5\n_chemical_formula_sum 'Ca4 Ni4 F20'\n_cell_volume 380.4583\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0220 0.5372 0.7415 1\n Ca Ca1 1 0.5220 0.4628 0.7585 1\n Ca Ca2 1 0.9780 0.4628 0.2585 1\n Ca Ca3 1 0.4780 0.5372 0.2415 1\n Ni Ni4 1 0.7527 0.1109 0.6004 1\n Ni Ni5 1 0.2527 0.8891 0.8996 1\n Ni Ni6 1 0.2473 0.8891 0.3996 1\n Ni Ni7 1 0.7473 0.1109 0.1004 1\n F F8 1 0.8748 0.4045 0.5557 1\n F F9 1 0.3748 0.5955 0.9443 1\n F F10 1 0.1252 0.5955 0.4443 1\n F F11 1 0.6252 0.4045 0.0557 1\n F F12 1 0.6155 0.3632 0.5002 1\n F F13 1 0.1155 0.6368 -0.0002 1\n F F14 1 0.3845 0.6368 0.4998 1\n F F15 1 0.8845 0.3632 0.0002 1\n F F16 1 0.3961 0.1034 0.7995 1\n F F17 1 0.8961 0.8966 0.7005 1\n F F18 1 0.6039 0.8966 0.2005 1\n F F19 1 0.1039 0.1034 0.2995 1\n F F20 1 0.1375 0.1628 0.8691 1\n F F21 1 0.6375 0.8372 0.6309 1\n F F22 1 0.8625 0.8372 0.1309 1\n F F23 1 0.3625 0.1628 0.3691 1\n F F24 1 0.6931 0.1412 0.8421 1\n F F25 1 0.1931 0.8588 0.6579 1\n F F26 1 0.3069 0.8588 0.1579 1\n F F27 1 0.8069 0.1412 0.3421 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Ni4F20\n_chemical_formula_sum \"Ca4 Ni4 F20\"\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0220 0.1091 0.4598 1.0000\n Ca Ca2 1.0000 0.5220 0.4628 0.7585 1.0000\n Ca Ca3 1.0000 0.9780 0.4628 0.2585 1.0000\n Ca Ca4 1.0000 0.4780 0.5372 0.2415 1.0000\n Ni Ni1 1.0000 0.7527 0.1109 0.6004 1.0000\n Ni Ni2 1.0000 0.2527 0.6079 0.5357 1.0000\n Ni Ni3 1.0000 0.2473 0.0633 0.8179 1.0000\n Ni Ni4 1.0000 0.7473 0.1109 0.1004 1.0000\n F F1 1.0000 0.8748 0.4045 0.5557 1.0000\n F F2 1.0000 0.3748 0.8651 0.3728 1.0000\n F F3 1.0000 0.1252 0.3205 0.6549 1.0000\n F F4 1.0000 0.6252 0.4045 0.0557 1.0000\n F F5 1.0000 0.6155 0.3632 0.5002 1.0000\n F F6 1.0000 0.1155 0.7727 0.3608 1.0000\n F F7 1.0000 0.3845 0.2280 0.6430 1.0000\n F F8 1.0000 0.8845 0.3632 0.0002 1.0000\n F F9 1.0000 0.3961 0.4964 0.2236 1.0000\n F F10 1.0000 0.8961 0.8966 0.7005 1.0000\n F F11 1.0000 0.6039 0.8966 0.2005 1.0000\n F F12 1.0000 0.1039 0.9518 0.5058 1.0000\n F F13 1.0000 0.1375 0.3728 0.2122 1.0000\n F F14 1.0000 0.6375 0.8372 0.6309 1.0000\n F F15 1.0000 0.8625 0.8372 0.1309 1.0000\n F F16 1.0000 0.3625 0.8281 0.4943 1.0000\n F F17 1.0000 0.6931 0.1412 0.8421 1.0000\n F F18 1.0000 0.1931 0.8588 0.6579 1.0000\n F F19 1.0000 0.3069 0.8588 0.1579 1.0000\n F F20 1.0000 0.8069 0.1412 0.3421 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5175cd67-2aa9-4d80-9b22-ed821dc2b22a", "mp_id": "mp-1377393", "action_prompt": "Rotate all surrounding atoms within 3.5978 angstrom of the center atom at index 15 by 223.9570 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr9Zn2(CuO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr9Zn2(CuO7)2\n_chemical_formula_sum 'Sr9 Zn2 Cu2 O14'\n_cell_volume 460.2230\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6944 0.6944 0.4275 1\n Sr Sr1 1 0.6793 0.6793 0.0831 1\n Sr Sr2 1 0.6816 0.6816 0.7880 1\n Sr Sr3 1 0.3087 0.3087 0.2177 1\n Sr Sr4 1 0.5152 0.5152 0.1746 1\n Sr Sr5 1 0.4961 0.4961 0.5005 1\n Sr Sr6 1 0.3075 0.3075 0.5811 1\n Sr Sr7 1 0.4819 0.4819 0.8058 1\n Sr Sr8 1 0.3213 0.3213 0.8755 1\n Zn Zn9 1 0.8951 0.8951 0.0444 1\n Zn Zn10 1 0.1102 0.1102 0.2980 1\n Cu Cu11 1 0.1054 0.1054 0.6217 1\n Cu Cu12 1 0.8923 0.8923 0.3748 1\n O O13 1 0.2009 0.2009 0.2756 1\n O O14 1 0.8034 0.8034 0.0735 1\n O O15 1 0.9725 0.9725 0.3529 1\n O O16 1 0.0888 0.0888 0.1392 1\n O O17 1 0.8106 0.8106 0.4015 1\n O O18 1 0.5919 0.5919 0.3649 1\n O O19 1 0.2053 0.2053 0.9256 1\n O O20 1 0.7902 0.7902 0.7287 1\n O O21 1 0.4174 0.4174 0.1006 1\n O O22 1 0.1872 0.1872 0.5981 1\n O O23 1 0.0251 0.0251 0.6449 1\n O O24 1 0.5772 0.5772 0.9119 1\n O O25 1 0.9113 0.9113 0.8727 1\n O O26 1 0.4037 0.4037 0.6540 1\n", "output": "data_image0\n_chemical_formula_structural Sr9Zn2Cu2O14\n_chemical_formula_sum \"Sr9 Zn2 Cu2 O14\"\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6944 0.6944 0.4275 1.0000\n Sr Sr2 1.0000 0.6793 0.6793 0.0831 1.0000\n Sr Sr3 1.0000 0.6816 0.6816 0.7880 1.0000\n Sr Sr4 1.0000 0.3087 0.3087 0.2177 1.0000\n Sr Sr5 1.0000 0.0816 0.9084 0.5861 1.0000\n Sr Sr6 1.0000 0.4462 0.6268 0.3503 1.0000\n Sr Sr7 1.0000 0.3075 0.3075 0.5811 1.0000\n Sr Sr8 1.0000 0.4819 0.4819 0.8058 1.0000\n Sr Sr9 1.0000 0.3213 0.3213 0.8755 1.0000\n Zn Zn1 1.0000 0.8951 0.8951 0.0444 1.0000\n Zn Zn2 1.0000 0.7880 0.4600 0.5854 1.0000\n Cu Cu1 1.0000 0.1054 0.1054 0.6217 1.0000\n Cu Cu2 1.0000 0.7208 0.0763 0.3546 1.0000\n O O1 1.0000 0.2008 0.2009 0.2756 1.0000\n O O2 1.0000 0.8034 0.8034 0.0735 1.0000\n O O3 1.0000 0.9725 0.9725 0.3529 1.0000\n O O4 1.0000 0.0162 0.1316 0.7072 1.0000\n O O5 1.0000 0.4565 0.1915 0.3531 1.0000\n O O6 1.0000 0.9434 0.2660 0.4288 1.0000\n O O7 1.0000 0.2053 0.2053 0.9256 1.0000\n O O8 1.0000 0.7902 0.7902 0.7287 1.0000\n O O9 1.0000 0.4174 0.4174 0.1006 1.0000\n O O10 1.0000 0.1872 0.1872 0.5981 1.0000\n O O11 1.0000 0.0251 0.0251 0.6449 1.0000\n O O12 1.0000 0.5772 0.5772 0.9119 1.0000\n O O13 1.0000 0.9113 0.9113 0.8727 1.0000\n O O14 1.0000 0.4037 0.4037 0.6540 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "01df89c9-257b-47e6-8213-75bdc45ad070", "mp_id": "mp-1377991", "action_prompt": "Rotate all surrounding atoms within 2.3954 angstrom of the center atom at index 6 by 103.3212 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg3V2(BiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3V2(BiO6)2\n_chemical_formula_sum 'Mg3 V2 Bi2 O12'\n_cell_volume 281.6879\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1002 0.2726 1\n Mg Mg1 1 0.2500 0.9002 0.7263 1\n Mg Mg2 1 0.2500 0.2855 0.1069 1\n V V3 1 0.7500 0.1938 0.8001 1\n V V4 1 0.2500 0.8028 0.2012 1\n Bi Bi5 1 0.2500 0.4099 0.5954 1\n Bi Bi6 1 0.7500 0.5859 0.4086 1\n O O7 1 0.7500 0.1022 0.5443 1\n O O8 1 0.2500 0.8961 0.4553 1\n O O9 1 0.2500 0.5477 0.0981 1\n O O10 1 0.7500 0.4369 0.8984 1\n O O11 1 0.0027 0.8974 0.1259 1\n O O12 1 0.4855 0.1178 0.8868 1\n O O13 1 0.0145 0.1178 0.8868 1\n O O14 1 0.4973 0.8974 0.1259 1\n O O15 1 0.5007 0.3275 0.3308 1\n O O16 1 0.0170 0.6675 0.6544 1\n O O17 1 0.9993 0.3275 0.3308 1\n O O18 1 0.4830 0.6675 0.6544 1\n", "output": "data_image0\n_chemical_formula_structural Mg3V2Bi2O12\n_chemical_formula_sum \"Mg3 V2 Bi2 O12\"\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1002 0.2726 1.0000\n Mg Mg2 1.0000 0.2500 0.9002 0.7263 1.0000\n Mg Mg3 1.0000 0.2500 0.2855 0.1069 1.0000\n V V1 1.0000 0.7500 0.1938 0.8001 1.0000\n V V2 1.0000 0.2500 0.8028 0.2012 1.0000\n Bi Bi1 1.0000 0.2500 0.4099 0.5954 1.0000\n Bi Bi2 1.0000 0.7500 0.5859 0.4086 1.0000\n O O1 1.0000 0.7500 0.1022 0.5443 1.0000\n O O2 1.0000 0.2500 0.8961 0.4553 1.0000\n O O3 1.0000 0.2500 0.5477 0.0981 1.0000\n O O4 1.0000 0.7500 0.4369 0.8984 1.0000\n O O5 1.0000 0.0027 0.8974 0.1259 1.0000\n O O6 1.0000 0.4855 0.1178 0.8868 1.0000\n O O7 1.0000 0.0145 0.1178 0.8868 1.0000\n O O8 1.0000 0.4973 0.8974 0.1259 1.0000\n O O9 1.0000 0.8995 0.2846 0.2270 1.0000\n O O10 1.0000 0.6279 0.3004 0.7655 1.0000\n O O11 1.0000 0.7846 0.4493 0.6259 1.0000\n O O12 1.0000 0.5206 0.4544 0.1383 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ce308631-7763-45ee-94cf-07478b05222b", "mp_id": "mp-1385417", "action_prompt": "Rotate all surrounding atoms within 3.5936 angstrom of the center atom at index 2 by 159.3925 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaLa2VO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaLa2VO6\n_chemical_formula_sum 'Ca1 La2 V1 O6'\n_cell_volume 137.2889\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.7614 0.7614 0.7614 1\n La La2 1 0.2386 0.2386 0.2386 1\n V V3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7858 0.3294 0.1311 1\n O O5 1 0.1311 0.7858 0.3294 1\n O O6 1 0.3294 0.1311 0.7858 1\n O O7 1 0.2142 0.6706 0.8689 1\n O O8 1 0.6706 0.8689 0.2142 1\n O O9 1 0.8689 0.2142 0.6706 1\n", "output": "data_image0\n_chemical_formula_structural CaLa2VO6\n_chemical_formula_sum \"Ca1 La2 V1 O6\"\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9693 0.1217 0.8662 1.0000\n La La1 1.0000 0.7614 0.7614 0.7614 1.0000\n La La2 1.0000 0.2386 0.2386 0.2386 1.0000\n V V1 1.0000 0.5716 0.3454 0.5785 1.0000\n O O1 1.0000 0.7940 0.1245 0.3182 1.0000\n O O2 1.0000 0.7575 0.8245 0.9400 1.0000\n O O3 1.0000 0.6471 0.5296 0.7020 1.0000\n O O4 1.0000 0.1446 0.1189 0.4143 1.0000\n O O5 1.0000 0.2915 0.7137 0.0304 1.0000\n O O6 1.0000 0.1812 0.4189 0.7925 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1d345aa7-c143-4339-b517-b8ba2803cbe4", "mp_id": "mp-1388114", "action_prompt": "Rotate all surrounding atoms within 2.8256 angstrom of the center atom at index 8 by 225.2555 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaCrF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrF4\n_chemical_formula_sum 'Ca2 Cr2 F8'\n_cell_volume 155.9459\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 1.0000 1\n Ca Ca1 1 0.2500 0.2500 0.0000 1\n Cr Cr2 1 0.0000 0.5000 0.5000 1\n Cr Cr3 1 0.5000 1.0000 0.5000 1\n F F4 1 0.9462 0.4462 0.1321 1\n F F5 1 0.6858 0.1859 0.1321 1\n F F6 1 0.0538 0.5538 0.8679 1\n F F7 1 0.5538 0.6859 0.5000 1\n F F8 1 0.3141 0.8141 0.8679 1\n F F9 1 0.8141 0.9462 0.5000 1\n F F10 1 0.4462 0.3141 0.5000 1\n F F11 1 0.1859 0.0538 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Cr2F8\n_chemical_formula_sum \"Ca2 Cr2 F8\"\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7692 0.0851 0.6701 1.0000\n Ca Ca2 1.0000 0.9894 0.1887 0.8774 1.0000\n Cr Cr1 1.0000 0.6544 0.7103 0.9205 1.0000\n Cr Cr2 1.0000 0.4342 0.6066 0.7132 1.0000\n F F1 1.0000 0.7809 0.6780 0.5957 1.0000\n F F2 1.0000 0.8956 0.2112 0.1829 1.0000\n F F3 1.0000 0.4288 0.3474 0.4551 1.0000\n F F4 1.0000 0.5538 0.6859 0.5000 1.0000\n F F5 1.0000 0.3141 0.8141 0.8679 1.0000\n F F6 1.0000 0.4214 0.7328 0.0731 1.0000\n F F7 1.0000 0.6736 0.7594 0.3905 1.0000\n F F8 1.0000 0.1859 0.0538 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2fb8616-555d-45b7-bf7f-1a26d3ef357f", "mp_id": "mp-1388425", "action_prompt": "Rotate all surrounding atoms within 1.9200 angstrom of the center atom at index 12 by 201.6149 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V2ZnO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2ZnO5\n_chemical_formula_sum 'V4 Zn2 O10'\n_cell_volume 198.3581\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.6010 0.8494 1\n V V1 1 0.5000 0.3990 0.6506 1\n V V2 1 0.5000 0.3990 0.3494 1\n V V3 1 0.0000 0.6010 0.1506 1\n Zn Zn4 1 0.5000 0.1706 0.0000 1\n Zn Zn5 1 0.0000 0.8294 0.5000 1\n O O6 1 0.5000 0.5863 0.5000 1\n O O7 1 0.0000 0.4137 0.0000 1\n O O8 1 0.5000 0.4316 0.8224 1\n O O9 1 0.0000 0.5684 0.6776 1\n O O10 1 0.5000 0.4316 0.1776 1\n O O11 1 0.0000 0.5684 0.3224 1\n O O12 1 0.0000 0.9320 0.1144 1\n O O13 1 0.5000 0.0680 0.3856 1\n O O14 1 0.5000 0.0680 0.6144 1\n O O15 1 0.0000 0.9320 0.8856 1\n", "output": "data_image0\n_chemical_formula_structural V4Zn2O10\n_chemical_formula_sum \"V4 Zn2 O10\"\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.6010 0.8494 1.0000\n V V2 1.0000 0.5000 0.3990 0.6506 1.0000\n V V3 1.0000 0.5000 0.3990 0.3494 1.0000\n V V4 1.0000 0.1750 0.2396 0.1506 1.0000\n Zn Zn1 1.0000 0.5000 0.1706 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.8294 0.5000 1.0000\n O O1 1.0000 0.5000 0.5863 0.5000 1.0000\n O O2 1.0000 0.0000 0.4137 0.0000 1.0000\n O O3 1.0000 0.5000 0.4316 0.8224 1.0000\n O O4 1.0000 0.0000 0.5684 0.6776 1.0000\n O O5 1.0000 0.5000 0.4316 0.1776 1.0000\n O O6 1.0000 0.0000 0.5684 0.3224 1.0000\n O O7 1.0000 0.0000 0.9320 0.1144 1.0000\n O O8 1.0000 0.5000 0.0680 0.3856 1.0000\n O O9 1.0000 0.5000 0.0680 0.6144 1.0000\n O O10 1.0000 0.0000 0.9320 0.8856 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "03b358aa-8ea5-4db1-967e-b6b7bad5fd29", "mp_id": "mp-1391777", "action_prompt": "Rotate all surrounding atoms within 2.9907 angstrom of the center atom at index 7 by 164.9031 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V4ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4ZnO8\n_chemical_formula_sum 'V4 Zn1 O8'\n_cell_volume 154.0313\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.5000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.5000 0.5000 0.0000 1\n V V3 1 0.0000 0.0000 0.0000 1\n Zn Zn4 1 0.5000 0.5000 0.5000 1\n O O5 1 0.2734 0.7567 0.7567 1\n O O6 1 0.2433 0.2433 0.7266 1\n O O7 1 0.7266 0.2433 0.2433 1\n O O8 1 0.2433 0.7266 0.2433 1\n O O9 1 0.2686 0.2686 0.2686 1\n O O10 1 0.7314 0.7314 0.7314 1\n O O11 1 0.7567 0.2734 0.7567 1\n O O12 1 0.7567 0.7567 0.2734 1\n", "output": "data_image0\n_chemical_formula_structural V4ZnO8\n_chemical_formula_sum \"V4 Zn1 O8\"\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.5000 1.0000\n V V2 1.0000 0.5618 0.4301 0.9524 1.0000\n V V3 1.0000 0.4661 0.0383 0.5261 1.0000\n V V4 1.0000 0.4971 0.5689 0.3874 1.0000\n Zn Zn1 1.0000 0.0308 0.8996 0.0912 1.0000\n O O1 1.0000 0.2734 0.7567 0.7567 1.0000\n O O2 1.0000 0.7891 0.1092 0.8228 1.0000\n O O3 1.0000 0.7266 0.2433 0.2433 1.0000\n O O4 1.0000 0.6966 0.7304 0.3774 1.0000\n O O5 1.0000 0.3211 0.2093 0.2282 1.0000\n O O6 1.0000 0.7404 0.5899 0.9541 1.0000\n O O7 1.0000 0.3649 0.0688 0.8050 1.0000\n O O8 1.0000 0.2725 0.6900 0.3595 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "276a8e03-71bb-4d38-9f25-72d3da250ed7", "mp_id": "mp-14005", "action_prompt": "Rotate all surrounding atoms within 3.1891 angstrom of the center atom at index 6 by 160.8851 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KRuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRuO4\n_chemical_formula_sum 'K2 Ru2 O8'\n_cell_volume 200.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8752 0.2503 1\n K K1 1 0.3752 0.1251 0.7504 1\n Ru Ru2 1 0.1251 0.3753 0.2503 1\n Ru Ru3 1 0.8753 0.6250 0.7504 1\n O O4 1 0.2742 0.4229 0.0991 1\n O O5 1 0.6765 0.7742 0.5993 1\n O O6 1 0.9229 0.3248 0.5993 1\n O O7 1 0.8248 0.1765 0.0993 1\n O O8 1 0.1769 0.8213 0.9003 1\n O O9 1 0.0789 0.6769 0.4003 1\n O O10 1 0.3213 0.2238 0.4004 1\n O O11 1 0.7238 0.5789 0.9006 1\n", "output": "data_image0\n_chemical_formula_structural K2Ru2O8\n_chemical_formula_sum \"K2 Ru2 O8\"\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3149 0.1964 0.8929 1.0000\n K K2 1.0000 0.2939 0.8872 0.2746 1.0000\n Ru Ru1 1.0000 0.1251 0.3753 0.2503 1.0000\n Ru Ru2 1.0000 0.8945 0.4601 0.4205 1.0000\n O O1 1.0000 0.2742 0.4229 0.0991 1.0000\n O O2 1.0000 0.1199 0.7382 0.5273 1.0000\n O O3 1.0000 0.9229 0.3248 0.5993 1.0000\n O O4 1.0000 0.8248 0.1765 0.0993 1.0000\n O O5 1.0000 0.3865 0.3978 0.0532 1.0000\n O O6 1.0000 0.6850 0.7618 0.5700 1.0000\n O O7 1.0000 0.4911 0.3439 0.6406 1.0000\n O O8 1.0000 0.9493 0.2349 0.2125 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "88bfc18d-d327-4c8e-9774-7caec09d2327", "mp_id": "mp-1401385", "action_prompt": "Rotate all surrounding atoms within 3.2286 angstrom of the center atom at index 0 by 241.5600 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaWO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO2\n_chemical_formula_sum 'Ca4 W4 O8'\n_cell_volume 221.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8463 0.4784 0.7318 1\n Ca Ca1 1 0.1537 0.5216 0.2682 1\n Ca Ca2 1 0.6553 0.8146 0.9744 1\n Ca Ca3 1 0.3447 0.1854 0.0256 1\n W W4 1 0.0673 0.1723 0.3907 1\n W W5 1 0.6698 0.1128 0.6949 1\n W W6 1 0.3302 0.8872 0.3051 1\n W W7 1 0.9327 0.8277 0.6093 1\n O O8 1 0.3188 0.7053 0.4660 1\n O O9 1 0.8582 0.0336 0.1720 1\n O O10 1 0.1418 0.9664 0.8280 1\n O O11 1 0.6812 0.2947 0.5340 1\n O O12 1 0.5517 0.3135 0.2556 1\n O O13 1 0.2880 0.2800 0.7932 1\n O O14 1 0.4483 0.6865 0.7444 1\n O O15 1 0.7120 0.7200 0.2068 1\n", "output": "data_image0\n_chemical_formula_structural Ca4W4O8\n_chemical_formula_sum \"Ca4 W4 O8\"\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8463 0.4784 0.7318 1.0000\n Ca Ca2 1.0000 0.1537 0.5216 0.2682 1.0000\n Ca Ca3 1.0000 0.6553 0.8146 0.9744 1.0000\n Ca Ca4 1.0000 0.3447 0.1854 0.0256 1.0000\n W W1 1.0000 0.0673 0.1723 0.3907 1.0000\n W W2 1.0000 0.8055 0.6835 0.4378 1.0000\n W W3 1.0000 0.3302 0.8872 0.3051 1.0000\n W W4 1.0000 0.9831 0.4255 0.0889 1.0000\n O O1 1.0000 0.3188 0.7053 0.4660 1.0000\n O O2 1.0000 0.8582 0.0336 0.1720 1.0000\n O O3 1.0000 0.1418 0.9664 0.8280 1.0000\n O O4 1.0000 0.9540 0.7440 0.6707 1.0000\n O O5 1.0000 0.5517 0.3135 0.2556 1.0000\n O O6 1.0000 0.2688 0.5159 0.5330 1.0000\n O O7 1.0000 0.3806 0.3692 0.9033 1.0000\n O O8 1.0000 0.7120 0.7200 0.2068 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9d7fd7bf-2263-4d1d-b27d-d588cb3cdbda", "mp_id": "mp-1405211", "action_prompt": "Rotate all surrounding atoms within 3.8865 angstrom of the center atom at index 0 by 289.4221 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNiO2\n_chemical_formula_sum 'Mg4 Ni4 O8'\n_cell_volume 191.1937\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8451 0.2280 0.5719 1\n Mg Mg1 1 0.1549 0.7720 0.4281 1\n Mg Mg2 1 0.5790 0.1310 0.2092 1\n Mg Mg3 1 0.4210 0.8690 0.7908 1\n Ni Ni4 1 0.1292 0.5541 0.6917 1\n Ni Ni5 1 0.7122 0.1901 0.8828 1\n Ni Ni6 1 0.2878 0.8099 0.1172 1\n Ni Ni7 1 0.8708 0.4459 0.3083 1\n O O8 1 0.3191 0.5954 0.2663 1\n O O9 1 0.8668 0.8217 0.9457 1\n O O10 1 0.1332 0.1783 0.0543 1\n O O11 1 0.6809 0.4047 0.7337 1\n O O12 1 0.5894 0.7188 0.6115 1\n O O13 1 0.3359 0.1063 0.7106 1\n O O14 1 0.4106 0.2812 0.3885 1\n O O15 1 0.6641 0.8937 0.2894 1\n", "output": "data_image0\n_chemical_formula_structural Mg4Ni4O8\n_chemical_formula_sum \"Mg4 Ni4 O8\"\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8451 0.2280 0.5719 1.0000\n Mg Mg2 1.0000 0.1549 0.7720 0.4281 1.0000\n Mg Mg3 1.0000 0.7472 0.0938 0.6140 1.0000\n Mg Mg4 1.0000 0.0790 0.8823 0.6456 1.0000\n Ni Ni1 1.0000 0.7463 0.5463 0.7757 1.0000\n Ni Ni2 1.0000 0.6430 0.2092 0.6742 1.0000\n Ni Ni3 1.0000 0.2878 0.8099 0.1172 1.0000\n Ni Ni4 1.0000 0.0799 0.4298 0.4839 1.0000\n O O1 1.0000 0.3191 0.5954 0.2663 1.0000\n O O2 1.0000 0.8668 0.8217 0.9457 1.0000\n O O3 1.0000 0.1332 0.1783 0.0543 1.0000\n O O4 1.0000 0.1651 0.4146 0.6249 1.0000\n O O5 1.0000 0.5894 0.7188 0.6115 1.0000\n O O6 1.0000 0.0109 0.0996 0.7827 1.0000\n O O7 1.0000 0.1198 0.2548 0.6757 1.0000\n O O8 1.0000 0.6641 0.8937 0.2894 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "37e11900-94f2-4730-a29c-316d2d5176f1", "mp_id": "mp-1412002", "action_prompt": "Rotate all surrounding atoms within 2.7289 angstrom of the center atom at index 9 by 201.5697 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2Fe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Fe3O8\n_chemical_formula_sum 'Mg2 Fe3 O8'\n_cell_volume 137.8302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7229 0.7229 0.3397 1\n Mg Mg1 1 0.2771 0.2771 0.6603 1\n Fe Fe2 1 0.0000 0.0000 0.5000 1\n Fe Fe3 1 0.7416 0.2584 0.0000 1\n Fe Fe4 1 0.2584 0.7416 0.0000 1\n O O5 1 0.3936 0.3936 0.9342 1\n O O6 1 0.6064 0.6064 0.0658 1\n O O7 1 0.8923 0.8923 0.9260 1\n O O8 1 0.1077 0.1077 0.0740 1\n O O9 1 0.3452 0.8845 0.6042 1\n O O10 1 0.8845 0.3452 0.6042 1\n O O11 1 0.1155 0.6548 0.3958 1\n O O12 1 0.6548 0.1155 0.3958 1\n", "output": "data_image0\n_chemical_formula_structural Mg2Fe3O8\n_chemical_formula_sum \"Mg2 Fe3 O8\"\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4615 0.9319 0.9335 1.0000\n Mg Mg2 1.0000 0.6455 0.4272 0.7933 1.0000\n Fe Fe1 1.0000 0.0182 0.6104 0.0651 1.0000\n Fe Fe2 1.0000 0.7416 0.2584 0.0000 1.0000\n Fe Fe3 1.0000 0.9033 0.7981 0.2651 1.0000\n O O1 1.0000 0.3936 0.3936 0.9342 1.0000\n O O2 1.0000 0.6064 0.6064 0.0658 1.0000\n O O3 1.0000 0.0084 0.9892 0.2799 1.0000\n O O4 1.0000 0.0986 0.3699 0.4469 1.0000\n O O5 1.0000 0.3452 0.8845 0.6042 1.0000\n O O6 1.0000 0.3070 0.3491 0.8218 1.0000\n O O7 1.0000 0.1155 0.6548 0.3958 1.0000\n O O8 1.0000 0.7618 0.4747 0.1225 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "17be917a-96bc-43e9-b937-535f14b9e6eb", "mp_id": "mp-1419122", "action_prompt": "Rotate all surrounding atoms within 3.5502 angstrom of the center atom at index 10 by 190.9186 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_UCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UCl5\n_chemical_formula_sum 'U2 Cl10'\n_cell_volume 447.6014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.8926 0.0005 0.2113 1\n U U1 1 0.1074 0.9995 0.7887 1\n Cl Cl2 1 0.5174 0.7718 0.4204 1\n Cl Cl3 1 0.4826 0.2282 0.5796 1\n Cl Cl4 1 0.2726 0.2135 0.9575 1\n Cl Cl5 1 0.7274 0.7865 0.0425 1\n Cl Cl6 1 0.2551 0.7705 0.8477 1\n Cl Cl7 1 0.7449 0.2295 0.1523 1\n Cl Cl8 1 0.9516 0.2290 0.7478 1\n Cl Cl9 1 0.0484 0.7710 0.2522 1\n Cl Cl10 1 0.8946 0.7662 0.6735 1\n Cl Cl11 1 0.1054 0.2338 0.3265 1\n", "output": "data_image0\n_chemical_formula_structural U2Cl10\n_chemical_formula_sum \"U2 Cl10\"\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.8926 0.0005 0.2113 1.0000\n U U2 1.0000 0.8501 0.8376 0.7887 1.0000\n Cl Cl1 1.0000 0.5174 0.7718 0.4204 1.0000\n Cl Cl2 1.0000 0.4826 0.2282 0.5796 1.0000\n Cl Cl3 1.0000 0.5724 0.6895 0.9575 1.0000\n Cl Cl4 1.0000 0.7274 0.7865 0.0425 1.0000\n Cl Cl5 1.0000 0.6669 0.0773 0.8477 1.0000\n Cl Cl6 1.0000 0.7449 0.2295 0.1523 1.0000\n Cl Cl7 1.0000 0.7453 0.3142 0.7478 1.0000\n Cl Cl8 1.0000 0.0484 0.7710 0.2522 1.0000\n Cl Cl9 1.0000 0.8946 0.7662 0.6735 1.0000\n Cl Cl10 1.0000 0.1054 0.2338 0.3265 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ab507d16-7f14-4694-8333-b07f055ffc89", "mp_id": "mp-1439", "action_prompt": "Rotate all surrounding atoms within 3.0866 angstrom of the center atom at index 11 by 287.1939 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 123.1649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.7500 0.3270 1\n Ti Ti1 1 -0.0000 0.2500 0.1730 1\n Ti Ti2 1 0.5000 0.2500 0.6730 1\n Ti Ti3 1 -0.0000 0.7500 0.8270 1\n O O4 1 0.7285 0.0814 0.3817 1\n O O5 1 0.2285 0.9186 0.1183 1\n O O6 1 0.7715 0.5814 0.1183 1\n O O7 1 0.2715 0.4186 0.3817 1\n O O8 1 0.7285 0.5814 0.6183 1\n O O9 1 0.2285 0.4186 0.8817 1\n O O10 1 0.7715 0.0814 0.8817 1\n O O11 1 0.2715 0.9186 0.6183 1\n", "output": "data_image0\n_chemical_formula_structural Ti4O8\n_chemical_formula_sum \"Ti4 O8\"\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.5559 0.6755 1.0000\n Ti Ti2 1.0000 0.0000 0.2500 0.1730 1.0000\n Ti Ti3 1.0000 0.5000 0.7798 0.2026 1.0000\n Ti Ti4 1.0000 0.0000 0.0930 0.8233 1.0000\n O O1 1.0000 0.7285 0.4171 0.2598 1.0000\n O O2 1.0000 0.2285 0.3816 0.4705 1.0000\n O O3 1.0000 0.7715 0.5814 0.1183 1.0000\n O O4 1.0000 0.2715 0.5168 0.9732 1.0000\n O O5 1.0000 0.7285 0.8189 0.9049 1.0000\n O O6 1.0000 0.2285 0.0538 0.1210 1.0000\n O O7 1.0000 0.7715 0.9541 0.4076 1.0000\n O O8 1.0000 0.2715 0.9186 0.6183 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "838568a6-acf0-4bc4-81cc-707e37828bad", "mp_id": "mp-14555", "action_prompt": "Rotate all surrounding atoms within 3.8212 angstrom of the center atom at index 20 by 237.2839 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCd(BO2)5\n_chemical_formula_sum 'La4 Cd4 B20 O40'\n_cell_volume 688.7466\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1774 0.9579 0.2350 1\n La La1 1 0.6774 0.0421 0.2650 1\n La La2 1 0.8226 0.0421 0.7650 1\n La La3 1 0.3226 0.9579 0.7350 1\n Cd Cd4 1 0.4090 0.4854 0.1240 1\n Cd Cd5 1 0.9090 0.5146 0.3760 1\n Cd Cd6 1 0.5910 0.5146 0.8760 1\n Cd Cd7 1 0.0910 0.4854 0.6240 1\n B B8 1 0.5784 0.6612 0.2548 1\n B B9 1 0.1739 0.5253 0.9073 1\n B B10 1 0.6739 0.4747 0.5927 1\n B B11 1 0.8261 0.4747 0.0927 1\n B B12 1 0.3261 0.5253 0.4073 1\n B B13 1 0.8952 0.8541 0.4973 1\n B B14 1 0.3952 0.1459 0.0027 1\n B B15 1 0.1048 0.1459 0.5027 1\n B B16 1 0.6048 0.8541 0.9973 1\n B B17 1 0.0784 0.3388 0.2452 1\n B B18 1 0.4216 0.3388 0.7452 1\n B B19 1 0.9216 0.6612 0.7548 1\n B B20 1 0.3268 0.0842 0.4004 1\n B B21 1 0.8268 0.9158 0.0996 1\n B B22 1 0.6732 0.9158 0.5996 1\n B B23 1 0.1732 0.0842 0.9004 1\n B B24 1 0.5296 0.2755 0.4425 1\n B B25 1 0.0296 0.7245 0.0575 1\n B B26 1 0.4704 0.7245 0.5575 1\n B B27 1 0.9704 0.2755 0.9425 1\n O O28 1 0.2129 0.1962 0.2754 1\n O O29 1 0.6711 0.4205 0.0784 1\n O O30 1 0.1711 0.5795 0.4216 1\n O O31 1 0.3289 0.5795 0.9216 1\n O O32 1 0.8289 0.4205 0.5784 1\n O O33 1 0.4445 0.1232 0.1124 1\n O O34 1 0.9445 0.8768 0.3876 1\n O O35 1 0.5555 0.8768 0.8875 1\n O O36 1 0.7129 0.8038 0.2246 1\n O O37 1 0.0555 0.1232 0.6125 1\n O O38 1 0.2871 0.1962 0.7754 1\n O O39 1 0.7871 0.8038 0.7246 1\n O O40 1 0.5348 0.7079 0.1253 1\n O O41 1 0.0348 0.2921 0.3747 1\n O O42 1 0.4652 0.2921 0.8747 1\n O O43 1 0.9652 0.7079 0.6253 1\n O O44 1 0.4248 0.6876 0.3043 1\n O O45 1 0.9248 0.3124 0.1957 1\n O O46 1 0.5752 0.3124 0.6957 1\n O O47 1 0.0752 0.6876 0.8043 1\n O O48 1 0.6403 0.4517 0.3571 1\n O O49 1 0.1403 0.5483 0.1429 1\n O O50 1 0.3597 0.5483 0.6429 1\n O O51 1 0.8597 0.4517 0.8571 1\n O O52 1 0.4681 0.2232 0.3612 1\n O O53 1 0.9681 0.7768 0.1388 1\n O O54 1 0.5319 0.7768 0.6388 1\n O O55 1 0.0319 0.2232 0.8612 1\n O O56 1 0.3906 0.9052 0.4242 1\n O O57 1 0.8906 0.0948 0.0758 1\n O O58 1 0.6094 0.0948 0.5758 1\n O O59 1 0.1196 0.3287 0.9857 1\n O O60 1 0.2322 0.0238 0.5199 1\n O O61 1 0.7322 0.9762 0.9801 1\n O O62 1 0.7678 0.9762 0.4801 1\n O O63 1 0.2678 0.0238 0.0199 1\n O O64 1 0.3804 0.3287 0.4857 1\n O O65 1 0.8804 0.6713 0.0143 1\n O O66 1 0.6196 0.6713 0.5143 1\n O O67 1 0.1094 0.9052 0.9242 1\n", "output": "data_image0\n_chemical_formula_structural La4Cd4B20O40\n_chemical_formula_sum \"La4 Cd4 B20 O40\"\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7419 0.7488 0.2350 1.0000\n La La2 1.0000 0.3010 0.5767 0.2650 1.0000\n La La3 1.0000 0.8226 0.0421 0.7650 1.0000\n La La4 1.0000 0.2046 0.1034 0.7350 1.0000\n Cd Cd1 1.0000 0.1606 0.3470 0.1240 1.0000\n Cd Cd2 1.0000 0.9090 0.5146 0.3760 1.0000\n Cd Cd3 1.0000 0.5910 0.5146 0.8760 1.0000\n Cd Cd4 1.0000 0.0910 0.4854 0.6240 1.0000\n B B1 1.0000 0.5784 0.6612 0.2548 1.0000\n B B2 1.0000 0.1739 0.5253 0.9073 1.0000\n B B3 1.0000 0.6739 0.4747 0.5927 1.0000\n B B4 1.0000 0.8261 0.4747 0.0927 1.0000\n B B5 1.0000 0.3261 0.5253 0.4073 1.0000\n B B6 1.0000 0.2104 0.9517 0.4973 1.0000\n B B7 1.0000 0.3952 0.1459 0.0027 1.0000\n B B8 1.0000 0.2952 0.7283 0.5027 1.0000\n B B9 1.0000 0.6048 0.8541 0.9973 1.0000\n B B10 1.0000 0.3652 0.9931 0.2452 1.0000\n B B11 1.0000 0.4216 0.3388 0.7452 1.0000\n B B12 1.0000 0.9216 0.6612 0.7548 1.0000\n B B13 1.0000 0.3268 0.0842 0.4004 1.0000\n B B14 1.0000 0.8268 0.9158 0.0996 1.0000\n B B15 1.0000 0.1787 0.5958 0.5996 1.0000\n B B16 1.0000 0.1732 0.0842 0.9004 1.0000\n B B17 1.0000 0.9996 0.0707 0.4425 1.0000\n B B18 1.0000 0.0296 0.7245 0.0575 1.0000\n B B19 1.0000 0.5059 0.6094 0.5575 1.0000\n B B20 1.0000 0.9704 0.2755 0.9425 1.0000\n O O1 1.0000 0.3983 0.1263 0.2754 1.0000\n O O2 1.0000 0.6711 0.4205 0.0784 1.0000\n O O3 1.0000 0.1711 0.5795 0.4216 1.0000\n O O4 1.0000 0.3289 0.5795 0.9216 1.0000\n O O5 1.0000 0.8289 0.4205 0.5784 1.0000\n O O6 1.0000 0.4910 0.5871 0.1125 1.0000\n O O7 1.0000 0.2631 0.1425 0.3876 1.0000\n O O8 1.0000 0.5555 0.8768 0.8875 1.0000\n O O9 1.0000 0.7129 0.8038 0.2246 1.0000\n O O10 1.0000 0.2424 0.5375 0.6125 1.0000\n O O11 1.0000 0.2871 0.1962 0.7754 1.0000\n O O12 1.0000 0.7871 0.8038 0.7246 1.0000\n O O13 1.0000 0.5348 0.7079 0.1253 1.0000\n O O14 1.0000 0.3137 0.7897 0.3747 1.0000\n O O15 1.0000 0.4652 0.2921 0.8747 1.0000\n O O16 1.0000 0.9652 0.7079 0.6253 1.0000\n O O17 1.0000 0.4248 0.6876 0.3043 1.0000\n O O18 1.0000 0.9779 0.7225 0.1957 1.0000\n O O19 1.0000 0.5752 0.3124 0.6957 1.0000\n O O20 1.0000 0.0752 0.6876 0.8043 1.0000\n O O21 1.0000 0.6403 0.4517 0.3571 1.0000\n O O22 1.0000 0.2296 0.0812 0.1429 1.0000\n O O23 1.0000 0.6522 0.4918 0.6429 1.0000\n O O24 1.0000 0.8597 0.4517 0.8571 1.0000\n O O25 1.0000 0.1564 0.1751 0.3612 1.0000\n O O26 1.0000 0.9681 0.7768 0.1388 1.0000\n O O27 1.0000 0.3492 0.5049 0.6388 1.0000\n O O28 1.0000 0.0319 0.2232 0.8612 1.0000\n O O29 1.0000 0.5024 0.6528 0.4242 1.0000\n O O30 1.0000 0.8906 0.0948 0.0758 1.0000\n O O31 1.0000 0.0032 0.0272 0.5758 1.0000\n O O32 1.0000 0.1196 0.3287 0.9857 1.0000\n O O33 1.0000 0.3247 0.8646 0.5199 1.0000\n O O34 1.0000 0.7322 0.9762 0.9801 1.0000\n O O35 1.0000 0.1808 0.8154 0.4801 1.0000\n O O36 1.0000 0.2678 0.0238 0.0199 1.0000\n O O37 1.0000 0.9908 0.8638 0.4857 1.0000\n O O38 1.0000 0.8804 0.6713 0.0143 1.0000\n O O39 1.0000 0.5147 0.8162 0.5143 1.0000\n O O40 1.0000 0.1094 0.9052 0.9242 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "12ab32e5-d844-49a4-aac5-4629a8a08fa3", "mp_id": "mp-14556", "action_prompt": "Rotate all surrounding atoms within 3.3887 angstrom of the center atom at index 21 by 264.6092 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SmCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd(BO2)5\n_chemical_formula_sum 'Sm4 Cd4 B20 O40'\n_cell_volume 669.3453\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.1831 0.9520 0.2403 1\n Sm Sm1 1 0.6831 0.0480 0.2597 1\n Sm Sm2 1 0.8169 0.0480 0.7597 1\n Sm Sm3 1 0.3169 0.9520 0.7403 1\n Cd Cd4 1 0.4050 0.4731 0.1287 1\n Cd Cd5 1 0.9050 0.5269 0.3713 1\n Cd Cd6 1 0.5950 0.5269 0.8713 1\n Cd Cd7 1 0.0950 0.4731 0.6287 1\n B B8 1 0.5738 0.6683 0.2478 1\n B B9 1 0.1746 0.5292 0.9055 1\n B B10 1 0.6746 0.4708 0.5945 1\n B B11 1 0.8254 0.4708 0.0945 1\n B B12 1 0.3254 0.5292 0.4055 1\n B B13 1 0.8945 0.8547 0.4889 1\n B B14 1 0.3945 0.1453 0.0111 1\n B B15 1 0.1055 0.1453 0.5111 1\n B B16 1 0.6055 0.8547 0.9889 1\n B B17 1 0.0738 0.3317 0.2522 1\n B B18 1 0.4262 0.3317 0.7522 1\n B B19 1 0.9262 0.6683 0.7478 1\n B B20 1 0.3238 0.0776 0.4052 1\n B B21 1 0.8238 0.9224 0.0948 1\n B B22 1 0.6762 0.9224 0.5948 1\n B B23 1 0.1762 0.0776 0.9052 1\n B B24 1 0.5303 0.2791 0.4418 1\n B B25 1 0.0303 0.7209 0.0582 1\n B B26 1 0.4697 0.7209 0.5582 1\n B B27 1 0.9697 0.2791 0.9418 1\n O O28 1 0.2054 0.1849 0.2823 1\n O O29 1 0.6709 0.4135 0.0806 1\n O O30 1 0.1709 0.5865 0.4194 1\n O O31 1 0.3291 0.5865 0.9194 1\n O O32 1 0.8291 0.4135 0.5806 1\n O O33 1 0.4401 0.1229 0.1233 1\n O O34 1 0.9401 0.8771 0.3767 1\n O O35 1 0.5599 0.8771 0.8767 1\n O O36 1 0.7054 0.8151 0.2177 1\n O O37 1 0.0599 0.1229 0.6233 1\n O O38 1 0.2946 0.1849 0.7823 1\n O O39 1 0.7946 0.8151 0.7177 1\n O O40 1 0.5321 0.7126 0.1165 1\n O O41 1 0.0321 0.2874 0.3835 1\n O O42 1 0.4679 0.2874 0.8835 1\n O O43 1 0.9679 0.7126 0.6165 1\n O O44 1 0.4186 0.6931 0.2976 1\n O O45 1 0.9186 0.3069 0.2024 1\n O O46 1 0.5814 0.3069 0.7024 1\n O O47 1 0.0814 0.6931 0.7976 1\n O O48 1 0.6377 0.4589 0.3505 1\n O O49 1 0.1377 0.5411 0.1495 1\n O O50 1 0.3623 0.5411 0.6495 1\n O O51 1 0.8623 0.4589 0.8505 1\n O O52 1 0.4661 0.2184 0.3628 1\n O O53 1 0.9661 0.7816 0.1372 1\n O O54 1 0.5339 0.7816 0.6372 1\n O O55 1 0.0339 0.2184 0.8628 1\n O O56 1 0.3839 0.8970 0.4270 1\n O O57 1 0.8839 0.1030 0.0730 1\n O O58 1 0.6161 0.1030 0.5730 1\n O O59 1 0.1171 0.3324 0.9879 1\n O O60 1 0.2342 0.0227 0.5271 1\n O O61 1 0.7342 0.9773 0.9729 1\n O O62 1 0.7658 0.9773 0.4729 1\n O O63 1 0.2658 0.0227 0.0271 1\n O O64 1 0.3829 0.3324 0.4879 1\n O O65 1 0.8829 0.6676 0.0121 1\n O O66 1 0.6171 0.6676 0.5121 1\n O O67 1 0.1161 0.8970 0.9270 1\n", "output": "data_image0\n_chemical_formula_structural Sm4Cd4B20O40\n_chemical_formula_sum \"Sm4 Cd4 B20 O40\"\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.1831 0.9520 0.2403 1.0000\n Sm Sm2 1.0000 0.6831 0.4421 0.4347 1.0000\n Sm Sm3 1.0000 0.8169 0.0480 0.7597 1.0000\n Sm Sm4 1.0000 0.3169 0.9520 0.7403 1.0000\n Cd Cd1 1.0000 0.4050 0.4731 0.1287 1.0000\n Cd Cd2 1.0000 0.9050 0.7675 0.9518 1.0000\n Cd Cd3 1.0000 0.5950 0.5269 0.8713 1.0000\n Cd Cd4 1.0000 0.0950 0.4731 0.6287 1.0000\n B B1 1.0000 0.5738 0.8704 0.9840 1.0000\n B B2 1.0000 0.1746 0.5292 0.9055 1.0000\n B B3 1.0000 0.6746 0.4708 0.5945 1.0000\n B B4 1.0000 0.8254 0.4708 0.0945 1.0000\n B B5 1.0000 0.3254 0.5292 0.4055 1.0000\n B B6 1.0000 0.8945 0.8547 0.4890 1.0000\n B B7 1.0000 0.3945 0.1453 0.0111 1.0000\n B B8 1.0000 0.1055 0.1453 0.5111 1.0000\n B B9 1.0000 0.6055 0.2603 0.7229 1.0000\n B B10 1.0000 0.0738 0.3317 0.2522 1.0000\n B B11 1.0000 0.4262 0.3317 0.7522 1.0000\n B B12 1.0000 0.9262 0.6683 0.7478 1.0000\n B B13 1.0000 0.3238 0.0776 0.4052 1.0000\n B B14 1.0000 0.8238 0.9224 0.0948 1.0000\n B B15 1.0000 0.6762 0.9224 0.5948 1.0000\n B B16 1.0000 0.1762 0.1669 0.9588 1.0000\n B B17 1.0000 0.5303 0.2791 0.4418 1.0000\n B B18 1.0000 0.0303 0.1861 0.8853 1.0000\n B B19 1.0000 0.4697 0.7209 0.5582 1.0000\n B B20 1.0000 0.9697 0.9032 0.1684 1.0000\n O O1 1.0000 0.2054 0.1849 0.2823 1.0000\n O O2 1.0000 0.6709 0.4135 0.0806 1.0000\n O O3 1.0000 0.1709 0.5865 0.4194 1.0000\n O O4 1.0000 0.3291 0.5865 0.9194 1.0000\n O O5 1.0000 0.8291 0.4135 0.5806 1.0000\n O O6 1.0000 0.4401 0.1229 0.1233 1.0000\n O O7 1.0000 0.9401 0.8771 0.3767 1.0000\n O O8 1.0000 0.5599 0.8771 0.8767 1.0000\n O O9 1.0000 0.7054 0.7879 0.0929 1.0000\n O O10 1.0000 0.0599 0.1229 0.6233 1.0000\n O O11 1.0000 0.2946 0.1849 0.7823 1.0000\n O O12 1.0000 0.7946 0.8151 0.7177 1.0000\n O O13 1.0000 0.5321 0.0815 0.9227 1.0000\n O O14 1.0000 0.0321 0.2874 0.3835 1.0000\n O O15 1.0000 0.4679 0.2874 0.8835 1.0000\n O O16 1.0000 0.9679 0.7126 0.6165 1.0000\n O O17 1.0000 0.4186 0.6931 0.2976 1.0000\n O O18 1.0000 0.9186 0.3069 0.2024 1.0000\n O O19 1.0000 0.5814 0.3069 0.7024 1.0000\n O O20 1.0000 0.0814 0.6931 0.7976 1.0000\n O O21 1.0000 0.6377 0.4589 0.3505 1.0000\n O O22 1.0000 0.1377 0.5411 0.1495 1.0000\n O O23 1.0000 0.3623 0.5411 0.6495 1.0000\n O O24 1.0000 0.8623 0.4589 0.8505 1.0000\n O O25 1.0000 0.4661 0.2184 0.3628 1.0000\n O O26 1.0000 0.9661 0.9754 0.0008 1.0000\n O O27 1.0000 0.5339 0.7816 0.6372 1.0000\n O O28 1.0000 0.0339 0.1139 0.0529 1.0000\n O O29 1.0000 0.3839 0.8970 0.4270 1.0000\n O O30 1.0000 0.8839 0.7498 0.3404 1.0000\n O O31 1.0000 0.6161 0.1030 0.5730 1.0000\n O O32 1.0000 0.1171 0.3324 0.9879 1.0000\n O O33 1.0000 0.2342 0.0227 0.5271 1.0000\n O O34 1.0000 0.7342 0.1738 0.8209 1.0000\n O O35 1.0000 0.7658 0.9773 0.4729 1.0000\n O O36 1.0000 0.2658 0.0227 0.0271 1.0000\n O O37 1.0000 0.3829 0.3324 0.4879 1.0000\n O O38 1.0000 0.8829 0.3262 0.8018 1.0000\n O O39 1.0000 0.6171 0.6676 0.5121 1.0000\n O O40 1.0000 0.1161 0.3395 0.7132 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e7b587d1-0aba-4e3e-a35d-d2ca676a2ae8", "mp_id": "mp-1516666", "action_prompt": "Rotate all surrounding atoms within 3.7406 angstrom of the center atom at index 14 by 81.3198 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaDyNbSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaDyNbSnO6\n_chemical_formula_sum 'Ba2 Dy2 Nb2 Sn2 O12'\n_cell_volume 301.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5042 0.5188 0.2509 1\n Ba Ba1 1 0.4958 0.4812 0.7491 1\n Dy Dy2 1 -0.0000 0.5000 -0.0000 1\n Dy Dy3 1 0.5000 0.0000 0.5000 1\n Nb Nb4 1 0.5000 0.0000 -0.0000 1\n Nb Nb5 1 -0.0000 0.5000 0.5000 1\n Sn Sn6 1 0.0034 0.0137 0.2528 1\n Sn Sn7 1 0.9966 0.9863 0.7472 1\n O O8 1 0.2322 0.2012 0.9493 1\n O O9 1 0.2733 0.6987 0.5197 1\n O O10 1 0.7678 0.7988 0.0507 1\n O O11 1 0.7267 0.3013 0.4803 1\n O O12 1 0.3029 0.7291 0.9734 1\n O O13 1 0.1965 0.2237 0.5435 1\n O O14 1 0.6971 0.2709 0.0266 1\n O O15 1 0.8035 0.7763 0.4565 1\n O O16 1 0.4081 0.0034 0.2360 1\n O O17 1 0.0537 0.4711 0.2644 1\n O O18 1 0.5919 0.9966 0.7640 1\n O O19 1 0.9463 0.5289 0.7356 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Dy2Nb2Sn2O12\n_chemical_formula_sum \"Ba2 Dy2 Nb2 Sn2 O12\"\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5066 0.6252 0.8865 1.0000\n Ba Ba2 1.0000 0.5082 0.3196 0.9846 1.0000\n Dy Dy1 1.0000 0.9976 0.2696 0.8634 1.0000\n Dy Dy2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.5017 0.1908 0.2111 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn1 1.0000 0.0100 0.5483 0.2380 1.0000\n Sn Sn2 1.0000 0.0048 0.3965 0.6331 1.0000\n O O1 1.0000 0.2509 0.5568 0.2081 1.0000\n O O2 1.0000 0.2733 0.6987 0.5197 1.0000\n O O3 1.0000 0.7639 0.3880 0.6630 1.0000\n O O4 1.0000 0.7267 0.3013 0.4803 1.0000\n O O5 1.0000 0.3177 0.6739 0.8445 1.0000\n O O6 1.0000 0.1965 0.2237 0.5435 1.0000\n O O7 1.0000 0.6971 0.2709 0.0266 1.0000\n O O8 1.0000 0.8035 0.7763 0.4565 1.0000\n O O9 1.0000 0.4144 0.5230 0.2427 1.0000\n O O10 1.0000 0.0567 0.6367 0.9217 1.0000\n O O11 1.0000 0.6003 0.4218 0.6284 1.0000\n O O12 1.0000 0.9581 0.3082 0.9494 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "36118c0e-c429-4d4d-ac78-1c58574de75d", "mp_id": "mp-1517169", "action_prompt": "Rotate all surrounding atoms within 3.2397 angstrom of the center atom at index 8 by 109.7313 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCaDyFeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaDyFeO6\n_chemical_formula_sum 'Sr1 Ca1 Dy1 Fe1 O6'\n_cell_volume 132.2944\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Dy Dy2 1 0.0000 0.0000 0.0000 1\n Fe Fe3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7312 0.2688 0.2688 1\n O O5 1 0.2688 0.7312 0.7312 1\n O O6 1 0.7312 0.2688 0.7312 1\n O O7 1 0.2688 0.7312 0.2688 1\n O O8 1 0.7312 0.7312 0.2688 1\n O O9 1 0.2688 0.2688 0.7312 1\n", "output": "data_image0\n_chemical_formula_structural SrCaDyFeO6\n_chemical_formula_sum \"Sr1 Ca1 Dy1 Fe1 O6\"\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1073 0.6968 0.2500 1.0000\n Ca Ca1 1.0000 0.8025 0.2181 0.7500 1.0000\n Dy Dy1 1.0000 0.7597 0.4361 0.0000 1.0000\n Fe Fe1 1.0000 0.4549 0.9575 0.5000 1.0000\n O O1 1.0000 0.2286 0.1386 0.2688 1.0000\n O O2 1.0000 0.6811 0.7763 0.7312 1.0000\n O O3 1.0000 0.2737 0.6811 0.7312 1.0000\n O O4 1.0000 0.6360 0.2338 0.2688 1.0000\n O O5 1.0000 0.7312 0.7312 0.2688 1.0000\n O O6 1.0000 0.2688 0.2688 0.7312 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b897e4fb-6c98-4e5d-898f-5ba8f5f72adf", "mp_id": "mp-1517627", "action_prompt": "Rotate all surrounding atoms within 2.4145 angstrom of the center atom at index 5 by 146.1175 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KSrNbBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrNbBiO6\n_chemical_formula_sum 'K1 Sr1 Nb1 Bi1 O6'\n_cell_volume 151.6239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Bi Bi3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7371 0.2629 0.2629 1\n O O5 1 0.2629 0.7371 0.7371 1\n O O6 1 0.7371 0.2629 0.7371 1\n O O7 1 0.2629 0.7371 0.2629 1\n O O8 1 0.7371 0.7371 0.2629 1\n O O9 1 0.2629 0.2629 0.7371 1\n", "output": "data_image0\n_chemical_formula_structural KSrNbBiO6\n_chemical_formula_sum \"K1 Sr1 Nb1 Bi1 O6\"\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nb Nb1 1.0000 0.3633 0.0787 0.5000 1.0000\n Bi Bi1 1.0000 0.7272 0.1551 1.0000 1.0000\n O O1 1.0000 0.7371 0.2629 0.2629 1.0000\n O O2 1.0000 0.2629 0.7371 0.7371 1.0000\n O O3 1.0000 0.7371 0.2629 0.7371 1.0000\n O O4 1.0000 0.2629 0.7371 0.2629 1.0000\n O O5 1.0000 0.7371 0.7371 0.2629 1.0000\n O O6 1.0000 0.2629 0.2629 0.7371 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d0e7756d-20b1-44a9-bb72-f14ef79fe1e2", "mp_id": "mp-1518007", "action_prompt": "Rotate all surrounding atoms within 3.1147 angstrom of the center atom at index 36 by 48.9970 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaCaEuNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaEuNbO6\n_chemical_formula_sum 'Ba4 Ca4 Eu4 Nb4 O24'\n_cell_volume 606.0477\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 -0.0000 0.0000 1\n Ba Ba1 1 0.5000 0.5000 0.5000 1\n Ba Ba2 1 0.5000 -0.0000 0.5000 1\n Ba Ba3 1 0.0000 -0.0000 0.5000 1\n Ca Ca4 1 0.0000 0.5000 0.5000 1\n Ca Ca5 1 0.5000 0.5000 0.0000 1\n Ca Ca6 1 0.5000 -0.0000 0.0000 1\n Ca Ca7 1 0.0000 0.5000 0.0000 1\n Eu Eu8 1 0.7475 0.7470 0.7552 1\n Eu Eu9 1 0.2525 0.2530 0.7552 1\n Eu Eu10 1 0.2525 0.7470 0.2448 1\n Eu Eu11 1 0.7475 0.2530 0.2448 1\n Nb Nb12 1 0.2471 0.2580 0.2451 1\n Nb Nb13 1 0.7529 0.7420 0.2451 1\n Nb Nb14 1 0.7529 0.2580 0.7549 1\n Nb Nb15 1 0.2471 0.7420 0.7549 1\n O O16 1 0.0164 0.2073 0.2678 1\n O O17 1 0.9836 0.7927 0.2678 1\n O O18 1 0.9836 0.2073 0.7322 1\n O O19 1 0.0164 0.7927 0.7322 1\n O O20 1 0.2954 0.0224 0.1996 1\n O O21 1 0.2954 0.9776 0.8004 1\n O O22 1 0.7046 0.9776 0.1996 1\n O O23 1 0.7046 0.0224 0.8004 1\n O O24 1 0.2041 0.3072 0.0155 1\n O O25 1 0.7959 0.3072 0.9845 1\n O O26 1 0.2041 0.6928 0.9845 1\n O O27 1 0.7959 0.6928 0.0155 1\n O O28 1 0.4809 0.3059 0.2048 1\n O O29 1 0.5191 0.6941 0.2048 1\n O O30 1 0.5191 0.3059 0.7952 1\n O O31 1 0.4809 0.6941 0.7952 1\n O O32 1 0.2030 0.4852 0.3023 1\n O O33 1 0.2030 0.5148 0.6977 1\n O O34 1 0.7970 0.5148 0.3023 1\n O O35 1 0.7970 0.4852 0.6977 1\n O O36 1 0.2811 0.2216 0.4800 1\n O O37 1 0.7189 0.2216 0.5200 1\n O O38 1 0.2811 0.7784 0.5200 1\n O O39 1 0.7189 0.7784 0.4800 1\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca4Eu4Nb4O24\n_chemical_formula_sum \"Ba4 Ca4 Eu4 Nb4 O24\"\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ba Ba2 1.0000 0.4096 0.5000 0.6576 1.0000\n Ba Ba3 1.0000 0.4096 0.0000 0.6576 1.0000\n Ba Ba4 1.0000 0.0815 0.0000 0.2819 1.0000\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.7475 0.7470 0.7552 1.0000\n Eu Eu2 1.0000 0.0538 0.2530 0.6391 1.0000\n Eu Eu3 1.0000 0.2525 0.7470 0.2448 1.0000\n Eu Eu4 1.0000 0.7475 0.2530 0.2448 1.0000\n Nb Nb1 1.0000 0.4368 0.2580 0.3004 1.0000\n Nb Nb2 1.0000 0.7529 0.7420 0.2451 1.0000\n Nb Nb3 1.0000 0.7529 0.2580 0.7549 1.0000\n Nb Nb4 1.0000 0.2471 0.7420 0.7549 1.0000\n O O1 1.0000 0.2683 0.2073 0.1419 1.0000\n O O2 1.0000 0.9836 0.7927 0.2678 1.0000\n O O3 1.0000 0.9836 0.2073 0.7322 1.0000\n O O4 1.0000 0.0164 0.7927 0.7322 1.0000\n O O5 1.0000 0.5030 0.0224 0.3068 1.0000\n O O6 1.0000 0.2954 0.9776 0.8004 1.0000\n O O7 1.0000 0.7046 0.9776 0.1996 1.0000\n O O8 1.0000 0.7046 0.0224 0.8004 1.0000\n O O9 1.0000 0.2041 0.3072 0.0155 1.0000\n O O10 1.0000 0.7959 0.3072 0.9845 1.0000\n O O11 1.0000 0.2041 0.6928 0.9845 1.0000\n O O12 1.0000 0.7959 0.6928 0.0155 1.0000\n O O13 1.0000 0.6208 0.3059 0.4496 1.0000\n O O14 1.0000 0.5191 0.6941 0.2048 1.0000\n O O15 1.0000 0.5191 0.3059 0.7952 1.0000\n O O16 1.0000 0.4809 0.6941 0.7952 1.0000\n O O17 1.0000 0.3646 0.4852 0.3048 1.0000\n O O18 1.0000 0.2030 0.5148 0.6977 1.0000\n O O19 1.0000 0.7970 0.5148 0.3023 1.0000\n O O20 1.0000 0.7970 0.4852 0.6977 1.0000\n O O21 1.0000 0.2811 0.2216 0.4800 1.0000\n O O22 1.0000 0.7189 0.2216 0.5200 1.0000\n O O23 1.0000 0.2811 0.7784 0.5200 1.0000\n O O24 1.0000 0.7189 0.7784 0.4800 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2b6916ce-6497-48de-a251-4a91f90f6f26", "mp_id": "mp-1518014", "action_prompt": "Rotate all surrounding atoms within 2.0892 angstrom of the center atom at index 12 by 228.5071 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrLaEuSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLaEuSbO6\n_chemical_formula_sum 'Sr2 La2 Eu2 Sb2 O12'\n_cell_volume 310.8485\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 -0.0000 0.2500 1\n Sr Sr1 1 0.0000 0.5000 0.7500 1\n La La2 1 -0.0000 -0.0000 0.0000 1\n La La3 1 0.5000 0.5000 0.5000 1\n Eu Eu4 1 -0.0000 0.5000 0.2500 1\n Eu Eu5 1 0.5000 0.0000 0.7500 1\n Sb Sb6 1 0.0000 0.0000 0.5000 1\n Sb Sb7 1 0.5000 0.5000 0.0000 1\n O O8 1 -0.0000 0.0000 0.2683 1\n O O9 1 0.5000 0.5000 0.2317 1\n O O10 1 0.0000 0.0000 0.7317 1\n O O11 1 0.5000 0.5000 0.7683 1\n O O12 1 0.3437 0.2016 0.9983 1\n O O13 1 0.6563 0.7984 0.9983 1\n O O14 1 0.7984 0.3437 0.0017 1\n O O15 1 0.2016 0.6563 0.0017 1\n O O16 1 0.8437 0.2984 0.4983 1\n O O17 1 0.1563 0.7016 0.4983 1\n O O18 1 0.2984 0.1563 0.5017 1\n O O19 1 0.7016 0.8437 0.5017 1\n", "output": "data_image0\n_chemical_formula_structural Sr2La2Eu2Sb2O12\n_chemical_formula_sum \"Sr2 La2 Eu2 Sb2 O12\"\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sr Sr2 1.0000 0.0000 0.5000 0.7500 1.0000\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n La La2 1.0000 0.5000 0.5000 0.5000 1.0000\n Eu Eu1 1.0000 0.0000 0.5000 0.2500 1.0000\n Eu Eu2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb2 1.0000 0.5000 0.9192 0.5055 1.0000\n O O1 1.0000 0.0000 0.0000 0.2683 1.0000\n O O2 1.0000 0.5000 0.5000 0.2317 1.0000\n O O3 1.0000 0.0000 0.0000 0.7317 1.0000\n O O4 1.0000 0.5000 0.5000 0.7683 1.0000\n O O5 1.0000 0.3437 0.2016 0.9983 1.0000\n O O6 1.0000 0.6563 0.7984 0.9983 1.0000\n O O7 1.0000 0.7984 0.3437 0.0017 1.0000\n O O8 1.0000 0.2016 0.6563 0.0017 1.0000\n O O9 1.0000 0.8437 0.2984 0.4983 1.0000\n O O10 1.0000 0.1563 0.7016 0.4983 1.0000\n O O11 1.0000 0.2984 0.1563 0.5017 1.0000\n O O12 1.0000 0.7016 0.8437 0.5017 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ab423e12-3dba-44a6-975a-a49c4fdf205a", "mp_id": "mp-1518246", "action_prompt": "Rotate all surrounding atoms within 3.4370 angstrom of the center atom at index 4 by 95.1599 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCaTbGeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaTbGeO6\n_chemical_formula_sum 'Sr1 Ca1 Tb1 Ge1 O6'\n_cell_volume 137.8087\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Ge Ge3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7691 0.2309 0.2309 1\n O O5 1 0.2309 0.7691 0.7691 1\n O O6 1 0.7691 0.2309 0.7691 1\n O O7 1 0.2309 0.7691 0.2309 1\n O O8 1 0.7691 0.7691 0.2309 1\n O O9 1 0.2309 0.2309 0.7691 1\n", "output": "data_image0\n_chemical_formula_structural SrCaTbGeO6\n_chemical_formula_sum \"Sr1 Ca1 Tb1 Ge1 O6\"\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7682 0.7353 0.7942 1.0000\n Ca Ca1 1.0000 0.9897 0.4602 0.6193 1.0000\n Tb Tb1 1.0000 0.3790 0.5978 0.2067 1.0000\n Ge Ge1 1.0000 0.6004 0.3227 0.0319 1.0000\n O O1 1.0000 0.7691 0.2309 0.2309 1.0000\n O O2 1.0000 0.2309 0.7691 0.7691 1.0000\n O O3 1.0000 0.1243 0.3170 0.5107 1.0000\n O O4 1.0000 0.6336 0.8785 0.9028 1.0000\n O O5 1.0000 0.3664 0.6597 0.5591 1.0000\n O O6 1.0000 0.3915 0.5358 0.8544 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "04b6287f-8ceb-4bab-ae87-226ad1c27c87", "mp_id": "mp-1518458", "action_prompt": "Rotate all surrounding atoms within 2.7861 angstrom of the center atom at index 2 by 169.9247 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaSrCeNiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrCeNiO6\n_chemical_formula_sum 'Ba1 Sr1 Ce1 Ni1 O6'\n_cell_volume 138.4304\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Ce Ce2 1 0.0000 -0.0000 -0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7321 0.2679 0.2679 1\n O O5 1 0.2679 0.7321 0.7321 1\n O O6 1 0.7321 0.2679 0.7321 1\n O O7 1 0.2679 0.7321 0.2679 1\n O O8 1 0.7321 0.7321 0.2679 1\n O O9 1 0.2679 0.2679 0.7321 1\n", "output": "data_image0\n_chemical_formula_structural BaSrCeNiO6\n_chemical_formula_sum \"Ba1 Sr1 Ce1 Ni1 O6\"\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.0344 0.5165 0.5220 1.0000\n O O2 1.0000 0.9436 0.2879 0.0649 1.0000\n O O3 1.0000 0.9638 0.8402 0.0152 1.0000\n O O4 1.0000 0.0143 0.9642 0.5717 1.0000\n O O5 1.0000 0.5903 0.9973 0.4723 1.0000\n O O6 1.0000 0.3877 0.8070 0.1146 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dd37dc24-3ec2-42a3-b990-d21092252ac1", "mp_id": "mp-1518757", "action_prompt": "Rotate all surrounding atoms within 2.8480 angstrom of the center atom at index 7 by 109.1379 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_EuZr2SnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZr2SnO6\n_chemical_formula_sum 'Eu1 Zr2 Sn1 O6'\n_cell_volume 142.3384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5000 0.5000 0.5000 1\n Zr Zr1 1 -0.0000 -0.0000 0.5000 1\n Zr Zr2 1 -0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.5000 -0.0000 0.0000 1\n O O4 1 0.5000 -0.0000 0.5000 1\n O O5 1 0.5000 0.5000 0.0000 1\n O O6 1 -0.0000 0.3167 0.6833 1\n O O7 1 -0.0000 0.6833 0.3167 1\n O O8 1 -0.0000 0.8135 0.8135 1\n O O9 1 0.0000 0.1865 0.1865 1\n", "output": "data_image0\n_chemical_formula_structural EuZr2SnO6\n_chemical_formula_sum \"Eu1 Zr2 Sn1 O6\"\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0737 0.4957 0.9124 1.0000\n Zr Zr1 1.0000 0.2376 0.9982 0.2566 1.0000\n Zr Zr2 1.0000 0.5895 0.5031 0.4205 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.0000 0.5000 1.0000\n O O2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O3 1.0000 0.0000 0.3167 0.6833 1.0000\n O O4 1.0000 0.0000 0.6833 0.3167 1.0000\n O O5 1.0000 0.0000 0.8135 0.8135 1.0000\n O O6 1.0000 0.0000 0.1865 0.1865 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "17c8ace4-7655-490f-9e93-fc5572473813", "mp_id": "mp-1519002", "action_prompt": "Rotate all surrounding atoms within 2.8121 angstrom of the center atom at index 2 by 88.5431 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaEuZrNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaEuZrNbO6\n_chemical_formula_sum 'Ca1 Eu1 Zr1 Nb1 O6'\n_cell_volume 139.9077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 0.7500 1\n Eu Eu1 1 0.2500 0.2500 0.2500 1\n Zr Zr2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7540 0.2460 0.2460 1\n O O5 1 0.2460 0.7540 0.7540 1\n O O6 1 0.7540 0.2460 0.7540 1\n O O7 1 0.2460 0.7540 0.2460 1\n O O8 1 0.7540 0.7540 0.2460 1\n O O9 1 0.2460 0.2460 0.7540 1\n", "output": "data_image0\n_chemical_formula_structural CaEuZrNbO6\n_chemical_formula_sum \"Ca1 Eu1 Zr1 Nb1 O6\"\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8788 0.1635 0.4935 1.0000\n O O2 1.0000 0.1212 0.8365 0.5065 1.0000\n O O3 1.0000 0.2780 0.2248 0.8175 1.0000\n O O4 1.0000 0.7220 0.7752 0.1825 1.0000\n O O5 1.0000 0.5276 0.5678 0.8045 1.0000\n O O6 1.0000 0.4724 0.4322 0.1955 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f01ef34d-8224-4440-a2ce-a67d65ee1f66", "mp_id": "mp-1519698", "action_prompt": "Rotate all surrounding atoms within 3.6554 angstrom of the center atom at index 16 by 231.0825 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KEuDyBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuDyBiO6\n_chemical_formula_sum 'K4 Eu4 Dy4 Bi4 O24'\n_cell_volume 647.0221\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 -0.0000 0.5000 0.5000 1\n K K1 1 0.5000 -0.0000 0.5000 1\n K K2 1 0.5000 -0.0000 -0.0000 1\n K K3 1 -0.0000 0.5000 -0.0000 1\n Eu Eu4 1 0.5000 0.5000 -0.0000 1\n Eu Eu5 1 -0.0000 -0.0000 0.5000 1\n Eu Eu6 1 -0.0000 -0.0000 -0.0000 1\n Eu Eu7 1 0.5000 0.5000 0.5000 1\n Dy Dy8 1 0.2500 0.2500 0.2500 1\n Dy Dy9 1 0.7500 0.7500 0.2500 1\n Dy Dy10 1 0.7500 0.2500 0.7500 1\n Dy Dy11 1 0.2500 0.7500 0.7500 1\n Bi Bi12 1 0.7500 0.7500 0.7500 1\n Bi Bi13 1 0.2500 0.2500 0.7500 1\n Bi Bi14 1 0.2500 0.7500 0.2500 1\n Bi Bi15 1 0.7500 0.2500 0.2500 1\n O O16 1 0.9932 0.2002 0.2909 1\n O O17 1 0.0068 0.7998 0.2909 1\n O O18 1 0.0068 0.2002 0.7091 1\n O O19 1 0.9932 0.7998 0.7091 1\n O O20 1 0.2874 0.9922 0.2030 1\n O O21 1 0.2874 0.0078 0.7970 1\n O O22 1 0.7126 0.0078 0.2030 1\n O O23 1 0.7126 0.9922 0.7970 1\n O O24 1 0.2035 0.2890 0.9924 1\n O O25 1 0.7965 0.2890 0.0076 1\n O O26 1 0.2035 0.7110 0.0076 1\n O O27 1 0.7965 0.7110 0.9924 1\n O O28 1 0.5068 0.2998 0.2091 1\n O O29 1 0.4932 0.7002 0.2091 1\n O O30 1 0.4932 0.2998 0.7909 1\n O O31 1 0.5068 0.7002 0.7909 1\n O O32 1 0.2126 0.5078 0.2970 1\n O O33 1 0.2126 0.4922 0.7030 1\n O O34 1 0.7874 0.4922 0.2970 1\n O O35 1 0.7874 0.5078 0.7030 1\n O O36 1 0.2965 0.2110 0.5076 1\n O O37 1 0.7035 0.2110 0.4924 1\n O O38 1 0.2965 0.7890 0.4924 1\n O O39 1 0.7035 0.7890 0.5076 1\n", "output": "data_image0\n_chemical_formula_structural K4Eu4Dy4Bi4O24\n_chemical_formula_sum \"K4 Eu4 Dy4 Bi4 O24\"\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.1745 0.9260 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n K K3 1.0000 0.5000 0.0000 0.0000 1.0000\n K K4 1.0000 0.0000 0.7858 0.2401 1.0000\n Eu Eu1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu2 1.0000 0.0000 0.4886 0.3154 1.0000\n Eu Eu3 1.0000 0.0000 0.0999 0.6295 1.0000\n Eu Eu4 1.0000 0.5000 0.5000 0.5000 1.0000\n Dy Dy1 1.0000 0.2500 0.1372 0.2778 1.0000\n Dy Dy2 1.0000 0.7500 0.7500 0.2500 1.0000\n Dy Dy3 1.0000 0.7500 0.2500 0.7500 1.0000\n Dy Dy4 1.0000 0.2500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi2 1.0000 0.2500 0.2500 0.7500 1.0000\n Bi Bi3 1.0000 0.2500 0.7500 0.2500 1.0000\n Bi Bi4 1.0000 0.7500 0.1372 0.2778 1.0000\n O O1 1.0000 0.9932 0.2002 0.2909 1.0000\n O O2 1.0000 0.0068 0.8236 0.8239 1.0000\n O O3 1.0000 0.0068 0.5254 0.0281 1.0000\n O O4 1.0000 0.9932 0.7998 0.7091 1.0000\n O O5 1.0000 0.2874 0.6344 0.7292 1.0000\n O O6 1.0000 0.2874 0.0078 0.7970 1.0000\n O O7 1.0000 0.7126 0.2528 0.4959 1.0000\n O O8 1.0000 0.7126 0.9922 0.7970 1.0000\n O O9 1.0000 0.2035 0.6898 0.7810 1.0000\n O O10 1.0000 0.7965 0.9242 0.3996 1.0000\n O O11 1.0000 0.2035 0.7110 0.0076 1.0000\n O O12 1.0000 0.7965 0.7110 0.9924 1.0000\n O O13 1.0000 0.5068 0.2998 0.2091 1.0000\n O O14 1.0000 0.4932 0.7002 0.2091 1.0000\n O O15 1.0000 0.4932 0.2998 0.7909 1.0000\n O O16 1.0000 0.5068 0.7002 0.7909 1.0000\n O O17 1.0000 0.2126 0.0118 0.0474 1.0000\n O O18 1.0000 0.2126 0.4922 0.7030 1.0000\n O O19 1.0000 0.7874 0.0216 0.0596 1.0000\n O O20 1.0000 0.7874 0.5078 0.7030 1.0000\n O O21 1.0000 0.2965 0.3619 0.1463 1.0000\n O O22 1.0000 0.7035 0.3501 0.1559 1.0000\n O O23 1.0000 0.2965 0.7890 0.4924 1.0000\n O O24 1.0000 0.7035 0.7890 0.5076 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2df3c18-4c27-49db-b929-9e4501cb5deb", "mp_id": "mp-1519736", "action_prompt": "Rotate all surrounding atoms within 2.8618 angstrom of the center atom at index 4 by 182.0788 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCaYNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaYNbO6\n_chemical_formula_sum 'Sr1 Ca1 Y1 Nb1 O6'\n_cell_volume 148.5634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7621 0.2379 0.2379 1\n O O5 1 0.2379 0.7621 0.7621 1\n O O6 1 0.7621 0.2379 0.7621 1\n O O7 1 0.2379 0.7621 0.2379 1\n O O8 1 0.7621 0.7621 0.2379 1\n O O9 1 0.2379 0.2379 0.7621 1\n", "output": "data_image0\n_chemical_formula_structural SrCaYNbO6\n_chemical_formula_sum \"Sr1 Ca1 Y1 Nb1 O6\"\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Y Y1 1.0000 0.6669 0.6747 0.9760 1.0000\n Nb Nb1 1.0000 0.8627 0.8563 0.4312 1.0000\n O O1 1.0000 0.7621 0.2379 0.2379 1.0000\n O O2 1.0000 0.2379 0.7621 0.7621 1.0000\n O O3 1.0000 0.5680 0.5834 0.7257 1.0000\n O O4 1.0000 0.7658 0.7660 0.2262 1.0000\n O O5 1.0000 0.2342 0.7582 0.2495 1.0000\n O O6 1.0000 0.0997 0.5911 0.7024 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "91b36134-30ce-4287-bb86-47055c01168d", "mp_id": "mp-1519860", "action_prompt": "Rotate all surrounding atoms within 2.4009 angstrom of the center atom at index 13 by 58.6716 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KIn(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn(GeO3)4\n_chemical_formula_sum 'K1 In1 Ge4 O12'\n_cell_volume 211.4323\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9844 0.0156 0.0000 1\n In In1 1 0.5185 0.4815 0.5000 1\n Ge Ge2 1 0.4944 0.9905 0.2452 1\n Ge Ge3 1 0.4944 0.9905 0.7548 1\n Ge Ge4 1 0.0095 0.5056 0.7548 1\n Ge Ge5 1 0.0095 0.5056 0.2452 1\n O O6 1 0.2211 0.2203 0.2652 1\n O O7 1 0.7797 0.7789 0.2652 1\n O O8 1 0.7797 0.7789 0.7348 1\n O O9 1 0.2211 0.2203 0.7348 1\n O O10 1 0.2960 0.7040 0.3058 1\n O O11 1 0.7108 0.2892 0.2371 1\n O O12 1 0.7108 0.2892 0.7629 1\n O O13 1 0.2960 0.7040 0.6942 1\n O O14 1 0.4746 0.9579 -0.0000 1\n O O15 1 0.5212 0.0682 0.5000 1\n O O16 1 0.0421 0.5254 0.0000 1\n O O17 1 0.9318 0.4788 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural KInGe4O12\n_chemical_formula_sum \"K1 In1 Ge4 O12\"\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9844 0.0156 0.0000 1.0000\n In In1 1.0000 0.6487 0.4815 0.7248 1.0000\n Ge Ge1 1.0000 0.4944 0.9905 0.2452 1.0000\n Ge Ge2 1.0000 0.3232 0.9905 0.8490 1.0000\n Ge Ge3 1.0000 0.0758 0.5056 0.5504 1.0000\n Ge Ge4 1.0000 0.0095 0.5056 0.2452 1.0000\n O O1 1.0000 0.2211 0.2203 0.2652 1.0000\n O O2 1.0000 0.7797 0.7789 0.2652 1.0000\n O O3 1.0000 0.7797 0.7789 0.7348 1.0000\n O O4 1.0000 0.2211 0.2203 0.7348 1.0000\n O O5 1.0000 0.2960 0.7040 0.3058 1.0000\n O O6 1.0000 0.7108 0.2892 0.2371 1.0000\n O O7 1.0000 0.7108 0.2892 0.7629 1.0000\n O O8 1.0000 0.2960 0.7040 0.6942 1.0000\n O O9 1.0000 0.4746 0.9579 0.0000 1.0000\n O O10 1.0000 0.5212 0.0682 0.5000 1.0000\n O O11 1.0000 0.0421 0.5254 0.0000 1.0000\n O O12 1.0000 0.9318 0.4788 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "01b4df16-8c68-4c29-b5f8-39425501dded", "mp_id": "mp-1519983", "action_prompt": "Rotate all surrounding atoms within 3.7161 angstrom of the center atom at index 9 by 73.8301 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu2YNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2YNbO6\n_chemical_formula_sum 'Eu2 Y1 Nb1 O6'\n_cell_volume 149.8422\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Eu Eu1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7619 0.2381 0.2381 1\n O O5 1 0.2381 0.7619 0.7619 1\n O O6 1 0.7619 0.2381 0.7619 1\n O O7 1 0.2381 0.7619 0.2381 1\n O O8 1 0.7619 0.7619 0.2381 1\n O O9 1 0.2381 0.2381 0.7619 1\n", "output": "data_image0\n_chemical_formula_structural Eu2YNbO6\n_chemical_formula_sum \"Eu2 Y1 Nb1 O6\"\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.1005 0.6286 0.2500 1.0000\n Eu Eu2 1.0000 0.2285 0.5386 0.7500 1.0000\n Y Y1 1.0000 0.6645 0.0836 0.5000 1.0000\n Nb Nb1 1.0000 0.5365 0.1736 0.0000 1.0000\n O O1 1.0000 0.5099 0.0736 0.2381 1.0000\n O O2 1.0000 0.8190 0.0935 0.7619 1.0000\n O O3 1.0000 0.6744 0.6572 0.7619 1.0000\n O O4 1.0000 0.6545 0.5099 0.2381 1.0000\n O O5 1.0000 0.7619 0.7619 0.2381 1.0000\n O O6 1.0000 0.2381 0.2381 0.7619 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "aebd35dc-d979-4255-a74b-e75a7ce9cb77", "mp_id": "mp-1519998", "action_prompt": "Rotate all surrounding atoms within 3.7257 angstrom of the center atom at index 7 by 140.4747 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KPrMnNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrMnNbO6\n_chemical_formula_sum 'K1 Pr1 Mn1 Nb1 O6'\n_cell_volume 128.6241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Pr Pr1 1 0.2500 0.2500 0.2500 1\n Mn Mn2 1 0.0000 -0.0000 -0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7491 0.2509 0.2509 1\n O O5 1 0.2509 0.7491 0.7491 1\n O O6 1 0.7491 0.2509 0.7491 1\n O O7 1 0.2509 0.7491 0.2509 1\n O O8 1 0.7491 0.7491 0.2509 1\n O O9 1 0.2509 0.2509 0.7491 1\n", "output": "data_image0\n_chemical_formula_structural KPrMnNbO6\n_chemical_formula_sum \"K1 Pr1 Mn1 Nb1 O6\"\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1718 0.2393 0.2821 1.0000\n Pr Pr1 1.0000 0.6283 0.1842 0.4473 1.0000\n Mn Mn1 1.0000 0.8565 0.6567 0.0298 1.0000\n Nb Nb1 1.0000 0.4000 0.7118 0.8647 1.0000\n O O1 1.0000 0.3726 0.3157 0.0568 1.0000\n O O2 1.0000 0.4274 0.1079 0.6726 1.0000\n O O3 1.0000 0.7491 0.2509 0.7491 1.0000\n O O4 1.0000 0.2509 0.7491 0.2509 1.0000\n O O5 1.0000 0.9961 0.8785 0.8627 1.0000\n O O6 1.0000 0.8039 0.5451 0.8667 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ce38ed7a-69e2-4676-9729-6ba3194f9f70", "mp_id": "mp-1520500", "action_prompt": "Rotate all surrounding atoms within 2.3686 angstrom of the center atom at index 23 by 301.4740 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2CeHfO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CeHfO6\n_chemical_formula_sum 'Sr8 Ce4 Hf4 O24'\n_cell_volume 610.5647\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 -0.0000 0.0000 -0.0000 1\n Sr Sr2 1 -0.0000 0.0000 0.5000 1\n Sr Sr3 1 -0.0000 0.5000 -0.0000 1\n Sr Sr4 1 0.5000 0.0000 -0.0000 1\n Sr Sr5 1 0.5000 0.5000 -0.0000 1\n Sr Sr6 1 0.5000 0.0000 0.5000 1\n Sr Sr7 1 -0.0000 0.5000 0.5000 1\n Ce Ce8 1 0.7500 0.7500 0.7500 1\n Ce Ce9 1 0.7500 0.2500 0.2500 1\n Ce Ce10 1 0.2500 0.7500 0.2500 1\n Ce Ce11 1 0.2500 0.2500 0.7500 1\n Hf Hf12 1 0.2500 0.2500 0.2500 1\n Hf Hf13 1 0.2500 0.7500 0.7500 1\n Hf Hf14 1 0.7500 0.2500 0.7500 1\n Hf Hf15 1 0.7500 0.7500 0.2500 1\n O O16 1 0.2144 0.2931 0.4911 1\n O O17 1 0.2144 0.7069 0.5089 1\n O O18 1 0.7856 0.2931 0.5089 1\n O O19 1 0.7856 0.7069 0.4911 1\n O O20 1 0.2931 0.4911 0.2144 1\n O O21 1 0.7069 0.5089 0.2144 1\n O O22 1 0.2931 0.5089 0.7856 1\n O O23 1 0.7069 0.4911 0.7856 1\n O O24 1 0.4911 0.2144 0.2931 1\n O O25 1 0.5089 0.2144 0.7069 1\n O O26 1 0.5089 0.7856 0.2931 1\n O O27 1 0.4911 0.7856 0.7069 1\n O O28 1 0.2856 0.2069 0.0089 1\n O O29 1 0.2856 0.7931 0.9911 1\n O O30 1 0.7144 0.2069 0.9911 1\n O O31 1 0.7144 0.7931 0.0089 1\n O O32 1 0.2069 0.0089 0.2856 1\n O O33 1 0.7931 0.9911 0.2856 1\n O O34 1 0.2069 0.9911 0.7144 1\n O O35 1 0.7931 0.0089 0.7144 1\n O O36 1 0.0089 0.2856 0.2069 1\n O O37 1 0.9911 0.2856 0.7931 1\n O O38 1 0.9911 0.7144 0.2069 1\n O O39 1 0.0089 0.7144 0.7931 1\n", "output": "data_image0\n_chemical_formula_structural Sr8Ce4Hf4O24\n_chemical_formula_sum \"Sr8 Ce4 Hf4 O24\"\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Sr Sr3 1.0000 0.0000 0.0000 0.5000 1.0000\n Sr Sr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Sr Sr5 1.0000 0.5000 0.0000 0.0000 1.0000\n Sr Sr6 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr7 1.0000 0.5000 0.0000 0.5000 1.0000\n Sr Sr8 1.0000 0.0000 0.5000 0.5000 1.0000\n Ce Ce1 1.0000 0.7500 0.5959 0.5462 1.0000\n Ce Ce2 1.0000 0.7500 0.2500 0.2500 1.0000\n Ce Ce3 1.0000 0.2500 0.7500 0.2500 1.0000\n Ce Ce4 1.0000 0.2500 0.2500 0.7500 1.0000\n Hf Hf1 1.0000 0.2500 0.2500 0.2500 1.0000\n Hf Hf2 1.0000 0.2500 0.7500 0.7500 1.0000\n Hf Hf3 1.0000 0.7500 0.3348 0.9726 1.0000\n Hf Hf4 1.0000 0.7500 0.7500 0.2500 1.0000\n O O1 1.0000 0.2144 0.2931 0.4911 1.0000\n O O2 1.0000 0.2144 0.7069 0.5089 1.0000\n O O3 1.0000 0.7856 0.2931 0.5089 1.0000\n O O4 1.0000 0.7856 0.7069 0.4911 1.0000\n O O5 1.0000 0.2931 0.4911 0.2144 1.0000\n O O6 1.0000 0.7069 0.5089 0.2144 1.0000\n O O7 1.0000 0.2931 0.5089 0.7856 1.0000\n O O8 1.0000 0.7069 0.4911 0.7856 1.0000\n O O9 1.0000 0.4911 0.2144 0.2931 1.0000\n O O10 1.0000 0.5089 0.2144 0.7069 1.0000\n O O11 1.0000 0.5089 0.7856 0.2931 1.0000\n O O12 1.0000 0.4911 0.7856 0.7069 1.0000\n O O13 1.0000 0.2856 0.2069 0.0089 1.0000\n O O14 1.0000 0.2856 0.7931 0.9911 1.0000\n O O15 1.0000 0.7144 0.2069 0.9911 1.0000\n O O16 1.0000 0.7144 0.7931 0.0089 1.0000\n O O17 1.0000 0.2069 0.0089 0.2856 1.0000\n O O18 1.0000 0.7931 0.9911 0.2856 1.0000\n O O19 1.0000 0.2069 0.9911 0.7144 1.0000\n O O20 1.0000 0.7931 0.0089 0.7144 1.0000\n O O21 1.0000 0.0089 0.2856 0.2069 1.0000\n O O22 1.0000 0.9911 0.2856 0.7931 1.0000\n O O23 1.0000 0.9911 0.7144 0.2069 1.0000\n O O24 1.0000 0.0089 0.7144 0.7931 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "43c77f7a-9f81-4505-8eb5-6fbd5a9f90fe", "mp_id": "mp-1521011", "action_prompt": "Rotate all surrounding atoms within 3.4623 angstrom of the center atom at index 7 by 122.1372 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaCaYWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaYWO6\n_chemical_formula_sum 'Na1 Ca1 Y1 W1 O6'\n_cell_volume 143.2855\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 -0.0000 -0.0000 1\n O O4 1 0.7663 0.2337 0.2337 1\n O O5 1 0.2337 0.7663 0.7663 1\n O O6 1 0.7663 0.2337 0.7663 1\n O O7 1 0.2337 0.7663 0.2337 1\n O O8 1 0.7663 0.7663 0.2337 1\n O O9 1 0.2337 0.2337 0.7663 1\n", "output": "data_image0\n_chemical_formula_structural NaCaYWO6\n_chemical_formula_sum \"Na1 Ca1 Y1 W1 O6\"\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7278 0.2611 0.2500 1.0000\n Ca Ca1 1.0000 0.1843 0.7621 0.7500 1.0000\n Y Y1 1.0000 0.9561 0.5116 0.5000 1.0000\n W W1 1.0000 0.4996 0.0107 0.0000 1.0000\n O O1 1.0000 0.6900 0.7892 0.2337 1.0000\n O O2 1.0000 0.2221 0.2339 0.7663 1.0000\n O O3 1.0000 0.7663 0.2337 0.7663 1.0000\n O O4 1.0000 0.2337 0.7663 0.2337 1.0000\n O O5 1.0000 0.2108 0.2455 0.2337 1.0000\n O O6 1.0000 0.7014 0.7776 0.7663 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "54a581f7-e33b-4d5c-b040-80065acb8e08", "mp_id": "mp-1521056", "action_prompt": "Rotate all surrounding atoms within 3.9320 angstrom of the center atom at index 8 by 224.7484 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2SmSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmSbO6\n_chemical_formula_sum 'Sr2 Sm1 Sb1 O6'\n_cell_volume 153.6746\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7654 0.2346 0.2346 1\n O O5 1 0.2346 0.7654 0.7654 1\n O O6 1 0.7654 0.2346 0.7654 1\n O O7 1 0.2346 0.7654 0.2346 1\n O O8 1 0.7654 0.7654 0.2346 1\n O O9 1 0.2346 0.2346 0.7654 1\n", "output": "data_image0\n_chemical_formula_structural Sr2SmSbO6\n_chemical_formula_sum \"Sr2 Sm1 Sb1 O6\"\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5005 0.7448 0.2500 1.0000\n Sr Sr2 1.0000 0.6732 0.2918 0.7500 1.0000\n Sm Sm1 1.0000 0.5868 0.0183 0.5000 1.0000\n Sb Sb1 1.0000 0.4141 0.4713 0.0000 1.0000\n O O1 1.0000 0.3339 0.3580 0.2346 1.0000\n O O2 1.0000 0.8398 0.6785 0.7654 1.0000\n O O3 1.0000 0.2471 0.8398 0.7654 1.0000\n O O4 1.0000 0.9266 0.1968 0.2346 1.0000\n O O5 1.0000 0.7654 0.7654 0.2346 1.0000\n O O6 1.0000 0.2346 0.2346 0.7654 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9341d76b-489f-4cfc-84e6-c15b2b5cd3fc", "mp_id": "mp-1521082", "action_prompt": "Rotate all surrounding atoms within 3.4576 angstrom of the center atom at index 1 by 59.4447 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2PrSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrSeO6\n_chemical_formula_sum 'Ba2 Pr1 Se1 O6'\n_cell_volume 158.6397\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Pr Pr2 1 0.0000 0.0000 0.0000 1\n Se Se3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7289 0.2711 0.2711 1\n O O5 1 0.2711 0.7289 0.7289 1\n O O6 1 0.7289 0.2711 0.7289 1\n O O7 1 0.2711 0.7289 0.2711 1\n O O8 1 0.7289 0.7289 0.2711 1\n O O9 1 0.2711 0.2711 0.7289 1\n", "output": "data_image0\n_chemical_formula_structural Ba2PrSeO6\n_chemical_formula_sum \"Ba2 Pr1 Se1 O6\"\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.4935 0.0898 0.9233 1.0000\n O O2 1.0000 0.2607 0.7650 0.7136 1.0000\n O O3 1.0000 0.7454 0.6716 0.2954 1.0000\n O O4 1.0000 0.0088 0.1831 0.3415 1.0000\n O O5 1.0000 0.4666 0.1831 0.3415 1.0000\n O O6 1.0000 0.2876 0.6716 0.2954 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bd3ef37e-fb0b-4963-b841-ed9e3986c292", "mp_id": "mp-1521221", "action_prompt": "Rotate all surrounding atoms within 3.6228 angstrom of the center atom at index 1 by 158.7782 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaSrPrZrO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrPrZrO6\n_chemical_formula_sum 'Ba1 Sr1 Pr1 Zr1 O6'\n_cell_volume 172.0470\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Pr Pr2 1 0.0000 0.0000 -0.0000 1\n Zr Zr3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7376 0.2624 0.2624 1\n O O5 1 0.2624 0.7376 0.7376 1\n O O6 1 0.7376 0.2624 0.7376 1\n O O7 1 0.2624 0.7376 0.2624 1\n O O8 1 0.7376 0.7376 0.2624 1\n O O9 1 0.2624 0.2624 0.7376 1\n", "output": "data_image0\n_chemical_formula_structural BaSrPrZrO6\n_chemical_formula_sum \"Ba1 Sr1 Pr1 Zr1 O6\"\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.8972 0.0215 0.2624 1.0000\n O O2 1.0000 0.2327 0.2724 0.7376 1.0000\n O O3 1.0000 0.6904 0.6161 0.7376 1.0000\n O O4 1.0000 0.4394 0.6778 0.2624 1.0000\n O O5 1.0000 0.0958 0.4792 0.2624 1.0000\n O O6 1.0000 0.0341 0.8147 0.7376 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "980c40a9-5237-46b6-bbba-fec1e57edd4b", "mp_id": "mp-1521309", "action_prompt": "Rotate all surrounding atoms within 3.0331 angstrom of the center atom at index 2 by 198.7884 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2SmVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmVO6\n_chemical_formula_sum 'Sr2 Sm1 V1 O6'\n_cell_volume 144.0952\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n V V3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7283 0.2717 0.2717 1\n O O5 1 0.2717 0.7283 0.7283 1\n O O6 1 0.7283 0.2717 0.7283 1\n O O7 1 0.2717 0.7283 0.2717 1\n O O8 1 0.7283 0.7283 0.2717 1\n O O9 1 0.2717 0.2717 0.7283 1\n", "output": "data_image0\n_chemical_formula_structural Sr2SmVO6\n_chemical_formula_sum \"Sr2 Sm1 V1 O6\"\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1608 0.5794 0.3484 1.0000\n O O2 1.0000 0.1206 0.3324 0.9160 1.0000\n O O3 1.0000 0.1628 0.9058 0.8259 1.0000\n O O4 1.0000 0.1186 0.0061 0.4384 1.0000\n O O5 1.0000 0.7463 0.0661 0.2583 1.0000\n O O6 1.0000 0.5351 0.8457 0.0061 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0ef75e2c-f521-4ec7-a6fb-a2ddbc3dcc57", "mp_id": "mp-1521702", "action_prompt": "Rotate all surrounding atoms within 3.7442 angstrom of the center atom at index 14 by 281.7517 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KEu(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEu(GeO3)4\n_chemical_formula_sum 'K1 Eu1 Ge4 O12'\n_cell_volume 226.0968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9950 0.9950 0.5000 1\n Eu Eu1 1 0.5156 0.5156 -0.0000 1\n Ge Ge2 1 0.4944 0.0101 0.7434 1\n Ge Ge3 1 0.4944 0.0101 0.2566 1\n Ge Ge4 1 0.0101 0.4944 0.2566 1\n Ge Ge5 1 0.0101 0.4944 0.7434 1\n O O6 1 0.7464 0.2518 0.7792 1\n O O7 1 0.2518 0.7464 0.7792 1\n O O8 1 0.2518 0.7464 0.2208 1\n O O9 1 0.7464 0.2518 0.2208 1\n O O10 1 0.7141 0.7141 0.7613 1\n O O11 1 0.2706 0.2706 0.7778 1\n O O12 1 0.2706 0.2706 0.2222 1\n O O13 1 0.7141 0.7141 0.2387 1\n O O14 1 0.5154 0.9828 -0.0000 1\n O O15 1 0.4914 0.0240 0.5000 1\n O O16 1 0.9828 0.5154 -0.0000 1\n O O17 1 0.0240 0.4914 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural KEuGe4O12\n_chemical_formula_sum \"K1 Eu1 Ge4 O12\"\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9950 0.9950 0.5000 1.0000\n Eu Eu1 1.0000 0.9729 0.8822 0.0000 1.0000\n Ge Ge1 1.0000 0.4637 0.7526 0.7434 1.0000\n Ge Ge2 1.0000 0.4637 0.7526 0.2566 1.0000\n Ge Ge3 1.0000 0.0101 0.4944 0.2566 1.0000\n Ge Ge4 1.0000 0.0101 0.4944 0.7434 1.0000\n O O1 1.0000 0.2754 0.0514 0.7792 1.0000\n O O2 1.0000 0.6962 0.6737 0.7792 1.0000\n O O3 1.0000 0.6962 0.6737 0.2208 1.0000\n O O4 1.0000 0.2754 0.0514 0.2208 1.0000\n O O5 1.0000 0.8166 0.1193 0.7613 1.0000\n O O6 1.0000 0.1657 0.5896 0.7778 1.0000\n O O7 1.0000 0.1657 0.5896 0.2222 1.0000\n O O8 1.0000 0.8166 0.1193 0.2387 1.0000\n O O9 1.0000 0.5154 0.9828 0.0000 1.0000\n O O10 1.0000 0.4914 0.0240 0.5000 1.0000\n O O11 1.0000 0.0627 0.3396 0.0000 1.0000\n O O12 1.0000 0.0240 0.4914 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ae48b6bf-2d8b-4afa-9c86-0342128a5d0f", "mp_id": "mp-1522205", "action_prompt": "Rotate all surrounding atoms within 2.1498 angstrom of the center atom at index 16 by 93.3940 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KSm(NiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSm(NiO3)4\n_chemical_formula_sum 'K1 Sm1 Ni4 O12'\n_cell_volume 224.1991\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0096 0.0096 -0.0000 1\n Sm Sm1 1 0.4875 0.4875 0.5000 1\n Ni Ni2 1 0.5018 0.9969 0.7533 1\n Ni Ni3 1 0.5018 0.9969 0.2467 1\n Ni Ni4 1 0.9969 0.5018 0.2467 1\n Ni Ni5 1 0.9969 0.5018 0.7533 1\n O O6 1 0.7381 0.2608 0.7284 1\n O O7 1 0.2608 0.7381 0.7284 1\n O O8 1 0.2608 0.7381 0.2716 1\n O O9 1 0.7381 0.2608 0.2716 1\n O O10 1 0.7242 0.7242 0.7153 1\n O O11 1 0.2726 0.2726 0.7454 1\n O O12 1 0.2726 0.2726 0.2546 1\n O O13 1 0.7242 0.7242 0.2847 1\n O O14 1 0.5175 0.9862 -0.0000 1\n O O15 1 0.4856 0.0270 0.5000 1\n O O16 1 0.9862 0.5175 -0.0000 1\n O O17 1 0.0270 0.4856 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural KSmNi4O12\n_chemical_formula_sum \"K1 Sm1 Ni4 O12\"\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0096 0.0096 0.0000 1.0000\n Sm Sm1 1.0000 0.4875 0.4875 0.5000 1.0000\n Ni Ni1 1.0000 0.5018 0.9969 0.7533 1.0000\n Ni Ni2 1.0000 0.5018 0.9969 0.2467 1.0000\n Ni Ni3 1.0000 0.9700 0.5078 0.2467 1.0000\n Ni Ni4 1.0000 0.9700 0.5078 0.7533 1.0000\n O O1 1.0000 0.7381 0.2608 0.7284 1.0000\n O O2 1.0000 0.2608 0.7381 0.7284 1.0000\n O O3 1.0000 0.2608 0.7381 0.2716 1.0000\n O O4 1.0000 0.7381 0.2608 0.2716 1.0000\n O O5 1.0000 0.7242 0.7242 0.7153 1.0000\n O O6 1.0000 0.2726 0.2726 0.7454 1.0000\n O O7 1.0000 0.2726 0.2726 0.2546 1.0000\n O O8 1.0000 0.7242 0.7242 0.2847 1.0000\n O O9 1.0000 0.5175 0.9862 0.0000 1.0000\n O O10 1.0000 0.4856 0.0270 0.5000 1.0000\n O O11 1.0000 0.9862 0.5175 0.0000 1.0000\n O O12 1.0000 0.0270 0.4856 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ec643620-be9c-40cf-a9ae-e12558854e64", "mp_id": "mp-1522629", "action_prompt": "Rotate all surrounding atoms within 3.1294 angstrom of the center atom at index 10 by 189.9876 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KGd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(FeO3)2\n_chemical_formula_sum 'K2 Gd2 Fe4 O12'\n_cell_volume 258.0482\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5059 0.7299 0.5000 1\n K K1 1 0.0059 0.2701 -0.0000 1\n Gd Gd2 1 0.4933 0.7781 -0.0000 1\n Gd Gd3 1 0.9933 0.2219 0.5000 1\n Fe Fe4 1 0.9986 0.7556 0.2519 1\n Fe Fe5 1 0.4986 0.2444 0.2481 1\n Fe Fe6 1 0.9986 0.7556 0.7481 1\n Fe Fe7 1 0.4986 0.2444 0.7519 1\n O O8 1 0.4053 0.2544 0.5000 1\n O O9 1 0.9053 0.7456 0.0000 1\n O O10 1 0.5338 0.2232 -0.0000 1\n O O11 1 0.0338 0.7768 0.5000 1\n O O12 1 0.2354 0.0208 0.2296 1\n O O13 1 0.7354 0.9792 0.2704 1\n O O14 1 0.7968 0.4508 0.7034 1\n O O15 1 0.2968 0.5492 0.7966 1\n O O16 1 0.7968 0.4508 0.2966 1\n O O17 1 0.2968 0.5492 0.2034 1\n O O18 1 0.2354 0.0208 0.7704 1\n O O19 1 0.7354 0.9792 0.7296 1\n", "output": "data_image0\n_chemical_formula_structural K2Gd2Fe4O12\n_chemical_formula_sum \"K2 Gd2 Fe4 O12\"\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5059 0.7299 0.5000 1.0000\n K K2 1.0000 0.0619 0.2673 0.0000 1.0000\n Gd Gd1 1.0000 0.6713 0.6836 0.0000 1.0000\n Gd Gd2 1.0000 0.9933 0.2219 0.5000 1.0000\n Fe Fe1 1.0000 0.9986 0.7556 0.2519 1.0000\n Fe Fe2 1.0000 0.5721 0.2083 0.2481 1.0000\n Fe Fe3 1.0000 0.9986 0.7556 0.7481 1.0000\n Fe Fe4 1.0000 0.5721 0.2083 0.7519 1.0000\n O O1 1.0000 0.4053 0.2544 0.5000 1.0000\n O O2 1.0000 0.9053 0.7456 0.0000 1.0000\n O O3 1.0000 0.5338 0.2232 0.0000 1.0000\n O O4 1.0000 0.0338 0.7768 0.5000 1.0000\n O O5 1.0000 0.7921 0.4736 0.2296 1.0000\n O O6 1.0000 0.4682 0.4441 0.2704 1.0000\n O O7 1.0000 0.3148 0.9540 0.7034 1.0000\n O O8 1.0000 0.8245 0.9427 0.7966 1.0000\n O O9 1.0000 0.3148 0.9540 0.2966 1.0000\n O O10 1.0000 0.8245 0.9427 0.2034 1.0000\n O O11 1.0000 0.7921 0.4736 0.7704 1.0000\n O O12 1.0000 0.4682 0.4441 0.7296 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9db1d56c-589f-4c05-a190-b461c72a534e", "mp_id": "mp-1522792", "action_prompt": "Rotate all surrounding atoms within 1.9750 angstrom of the center atom at index 7 by 204.3470 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaNaSrMnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaSrMnO6\n_chemical_formula_sum 'Ba1 Na1 Sr1 Mn1 O6'\n_cell_volume 140.4954\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Na Na1 1 0.5000 0.5000 0.5000 1\n Sr Sr2 1 0.2500 0.2500 0.2500 1\n Mn Mn3 1 0.0000 0.0000 -0.0000 1\n O O4 1 0.7711 0.2289 0.2289 1\n O O5 1 0.2289 0.7711 0.7711 1\n O O6 1 0.7711 0.2289 0.7711 1\n O O7 1 0.2289 0.7711 0.2289 1\n O O8 1 0.7711 0.7711 0.2289 1\n O O9 1 0.2289 0.2289 0.7711 1\n", "output": "data_image0\n_chemical_formula_structural BaNaSrMnO6\n_chemical_formula_sum \"Ba1 Na1 Sr1 Mn1 O6\"\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.9655 0.2610 0.8081 1.0000\n O O1 1.0000 0.7711 0.2289 0.2289 1.0000\n O O2 1.0000 0.2289 0.7711 0.7711 1.0000\n O O3 1.0000 0.7711 0.2289 0.7711 1.0000\n O O4 1.0000 0.2289 0.7711 0.2289 1.0000\n O O5 1.0000 0.7711 0.7711 0.2289 1.0000\n O O6 1.0000 0.2289 0.2289 0.7711 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b1e12037-2aca-4b38-bf7b-6f2d6623b717", "mp_id": "mp-1523004", "action_prompt": "Rotate all surrounding atoms within 3.0878 angstrom of the center atom at index 6 by 185.7100 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaSrTbSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSrTbSeO6\n_chemical_formula_sum 'Na1 Sr1 Tb1 Se1 O6'\n_cell_volume 131.4228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Se Se3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7743 0.2257 0.2257 1\n O O5 1 0.2257 0.7743 0.7743 1\n O O6 1 0.7743 0.2257 0.7743 1\n O O7 1 0.2257 0.7743 0.2257 1\n O O8 1 0.7743 0.7743 0.2257 1\n O O9 1 0.2257 0.2257 0.7743 1\n", "output": "data_image0\n_chemical_formula_structural NaSrTbSeO6\n_chemical_formula_sum \"Na1 Sr1 Tb1 Se1 O6\"\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2295 0.6882 0.8529 1.0000\n Sr Sr1 1.0000 0.7319 0.2560 0.2801 1.0000\n Tb Tb1 1.0000 0.4807 0.9721 0.0665 1.0000\n Se Se1 1.0000 0.9832 0.5400 0.4937 1.0000\n O O1 1.0000 0.2078 0.2836 0.3008 1.0000\n O O2 1.0000 0.7536 0.6606 0.8322 1.0000\n O O3 1.0000 0.7743 0.2257 0.7743 1.0000\n O O4 1.0000 0.2257 0.7743 0.2257 1.0000\n O O5 1.0000 0.7357 0.7185 0.3587 1.0000\n O O6 1.0000 0.2257 0.2257 0.7743 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "302e7895-ade8-41a0-86ed-df7c70441d1c", "mp_id": "mp-1523044", "action_prompt": "Rotate all surrounding atoms within 3.6973 angstrom of the center atom at index 4 by 137.9950 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCePrCoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCePrCoO6\n_chemical_formula_sum 'Sr1 Ce1 Pr1 Co1 O6'\n_cell_volume 134.4504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Pr Pr2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7325 0.2675 0.2675 1\n O O5 1 0.2675 0.7325 0.7325 1\n O O6 1 0.7325 0.2675 0.7325 1\n O O7 1 0.2675 0.7325 0.2675 1\n O O8 1 0.7325 0.7325 0.2675 1\n O O9 1 0.2675 0.2675 0.7325 1\n", "output": "data_image0\n_chemical_formula_structural SrCePrCoO6\n_chemical_formula_sum \"Sr1 Ce1 Pr1 Co1 O6\"\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2195 0.2970 0.2639 1.0000\n Ce Ce1 1.0000 0.5338 0.7194 0.2131 1.0000\n Pr Pr1 1.0000 0.5911 0.4523 0.3656 1.0000\n Co Co1 1.0000 0.9053 0.8747 0.3148 1.0000\n O O1 1.0000 0.7325 0.2675 0.2675 1.0000\n O O2 1.0000 0.2675 0.7325 0.7325 1.0000\n O O3 1.0000 0.2478 0.9374 0.0319 1.0000\n O O4 1.0000 0.5628 0.8119 0.5976 1.0000\n O O5 1.0000 0.0278 0.8119 0.5976 1.0000\n O O6 1.0000 0.7828 0.9374 0.0319 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f2495b6f-5b9b-413a-b1ba-0fd0d332d52c", "mp_id": "mp-1523067", "action_prompt": "Rotate all surrounding atoms within 3.8143 angstrom of the center atom at index 5 by 161.8179 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_EuHfCrSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHfCrSnO6\n_chemical_formula_sum 'Eu1 Hf1 Cr1 Sn1 O6'\n_cell_volume 130.2207\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Hf Hf1 1 0.5000 0.5000 0.5000 1\n Cr Cr2 1 -0.0000 -0.0000 -0.0000 1\n Sn Sn3 1 0.7500 0.7500 0.7500 1\n O O4 1 0.7560 0.2440 0.2440 1\n O O5 1 0.2440 0.7560 0.7560 1\n O O6 1 0.7560 0.2440 0.7560 1\n O O7 1 0.2440 0.7560 0.2440 1\n O O8 1 0.7560 0.7560 0.2440 1\n O O9 1 0.2440 0.2440 0.7560 1\n", "output": "data_image0\n_chemical_formula_structural EuHfCrSnO6\n_chemical_formula_sum \"Eu1 Hf1 Cr1 Sn1 O6\"\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2948 0.7458 0.2500 1.0000\n Hf Hf1 1.0000 0.0749 0.1657 0.5000 1.0000\n Cr Cr1 1.0000 0.5147 0.3260 1.0000 1.0000\n Sn Sn1 1.0000 0.8551 0.5855 0.7500 1.0000\n O O1 1.0000 0.7560 0.2440 0.2440 1.0000\n O O2 1.0000 0.2440 0.7560 0.7560 1.0000\n O O3 1.0000 0.6653 0.1502 0.7560 1.0000\n O O4 1.0000 0.4846 0.1811 0.2440 1.0000\n O O5 1.0000 0.0904 0.9966 0.2440 1.0000\n O O6 1.0000 0.0595 0.3347 0.7560 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1e03ddfb-36e4-40f8-acdb-bf6bf49b00bc", "mp_id": "mp-1523239", "action_prompt": "Rotate all surrounding atoms within 2.1521 angstrom of the center atom at index 6 by 253.2708 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KEuNb4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuNb4O12\n_chemical_formula_sum 'K1 Eu1 Nb4 O12'\n_cell_volume 252.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9860 0.0140 0.0000 1\n Eu Eu1 1 0.5199 0.4801 0.5000 1\n Nb Nb2 1 0.4888 0.0043 0.2484 1\n Nb Nb3 1 0.4888 0.0043 0.7516 1\n Nb Nb4 1 0.9957 0.5112 0.7516 1\n Nb Nb5 1 0.9957 0.5112 0.2484 1\n O O6 1 0.2271 0.2245 0.2630 1\n O O7 1 0.7755 0.7729 0.2630 1\n O O8 1 0.7755 0.7729 0.7370 1\n O O9 1 0.2271 0.2245 0.7370 1\n O O10 1 0.2903 0.7097 0.2931 1\n O O11 1 0.7186 0.2814 0.2378 1\n O O12 1 0.7186 0.2814 0.7622 1\n O O13 1 0.2903 0.7097 0.7069 1\n O O14 1 0.4778 0.9691 0.0000 1\n O O15 1 0.5238 0.0418 0.5000 1\n O O16 1 0.0309 0.5222 0.0000 1\n O O17 1 0.9582 0.4762 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural KEuNb4O12\n_chemical_formula_sum \"K1 Eu1 Nb4 O12\"\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9860 0.0140 0.0000 1.0000\n Eu Eu1 1.0000 0.5199 0.4801 0.5000 1.0000\n Nb Nb1 1.0000 0.1693 0.0043 0.4449 1.0000\n Nb Nb2 1.0000 0.4888 0.0043 0.7516 1.0000\n Nb Nb3 1.0000 0.9957 0.5112 0.7516 1.0000\n Nb Nb4 1.0000 0.0287 0.5112 0.7838 1.0000\n O O1 1.0000 0.2271 0.2245 0.2630 1.0000\n O O2 1.0000 0.7755 0.7729 0.2630 1.0000\n O O3 1.0000 0.7755 0.7729 0.7370 1.0000\n O O4 1.0000 0.2271 0.2245 0.7370 1.0000\n O O5 1.0000 0.2903 0.7097 0.2931 1.0000\n O O6 1.0000 0.7186 0.2814 0.2378 1.0000\n O O7 1.0000 0.7186 0.2814 0.7622 1.0000\n O O8 1.0000 0.2903 0.7097 0.7069 1.0000\n O O9 1.0000 0.4778 0.9691 0.0000 1.0000\n O O10 1.0000 0.5238 0.0418 0.5000 1.0000\n O O11 1.0000 0.0309 0.5222 0.0000 1.0000\n O O12 1.0000 0.9582 0.4762 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "012a682e-7ef3-495c-8217-4125b94c1de1", "mp_id": "mp-15896", "action_prompt": "Rotate all surrounding atoms within 3.2548 angstrom of the center atom at index 2 by 304.5841 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu2SiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiSe3\n_chemical_formula_sum 'Cu4 Si2 Se6'\n_cell_volume 247.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5026 0.2332 0.5096 1\n Cu Cu1 1 0.0026 0.7428 0.4904 1\n Cu Cu2 1 0.5002 0.5841 0.8260 1\n Cu Cu3 1 0.0002 0.4101 0.1740 1\n Si Si4 1 0.5243 0.8858 0.1697 1\n Si Si5 1 0.0243 0.0555 0.8303 1\n Se Se6 1 0.1226 0.6987 0.8305 1\n Se Se7 1 0.6226 0.5292 0.1695 1\n Se Se8 1 0.6269 0.8671 0.4839 1\n Se Se9 1 0.1269 0.3510 0.5161 1\n Se Se10 1 0.1449 0.0306 0.1571 1\n Se Se11 1 0.6449 0.1877 0.8429 1\n", "output": "data_image0\n_chemical_formula_structural Cu4Si2Se6\n_chemical_formula_sum \"Cu4 Si2 Se6\"\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5026 0.2332 0.5096 1.0000\n Cu Cu2 1.0000 0.0026 0.7428 0.4904 1.0000\n Cu Cu3 1.0000 0.5002 0.5841 0.8260 1.0000\n Cu Cu4 1.0000 0.0002 0.4101 0.1740 1.0000\n Si Si1 1.0000 0.5243 0.8858 0.1697 1.0000\n Si Si2 1.0000 0.0243 0.0555 0.8303 1.0000\n Se Se1 1.0000 0.1375 0.7045 0.7247 1.0000\n Se Se2 1.0000 0.7285 0.8820 0.7938 1.0000\n Se Se3 1.0000 0.7247 0.5336 0.5323 1.0000\n Se Se4 1.0000 0.1269 0.3510 0.5161 1.0000\n Se Se5 1.0000 0.1449 0.0306 0.1571 1.0000\n Se Se6 1.0000 0.5879 0.1996 0.1803 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b27a4387-e64a-41d5-be49-955403ca78e7", "mp_id": "mp-1643677", "action_prompt": "Rotate all surrounding atoms within 2.6642 angstrom of the center atom at index 14 by 84.2755 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn5(Si2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn5(Si2O7)2\n_chemical_formula_sum 'Mn10 Si8 O28'\n_cell_volume 615.3934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5124 0.4898 0.4883 1\n Mn Mn1 1 0.9871 0.0104 0.0116 1\n Mn Mn2 1 0.0065 0.4456 0.6500 1\n Mn Mn3 1 0.4749 0.9427 0.1549 1\n Mn Mn4 1 0.0250 0.5578 0.3457 1\n Mn Mn5 1 0.4941 0.0539 0.8497 1\n Mn Mn6 1 0.8837 0.6784 0.9815 1\n Mn Mn7 1 0.3863 0.1744 0.4745 1\n Mn Mn8 1 0.1143 0.3259 0.0252 1\n Mn Mn9 1 0.6155 0.8216 0.5190 1\n Si Si10 1 0.5528 0.6699 0.8123 1\n Si Si11 1 0.0370 0.1801 0.3331 1\n Si Si12 1 0.4633 0.3200 0.1667 1\n Si Si13 1 0.9478 0.8297 0.6877 1\n Si Si14 1 0.6711 0.5600 0.1799 1\n Si Si15 1 0.1612 0.0673 0.6991 1\n Si Si16 1 0.3388 0.4331 0.8008 1\n Si Si17 1 0.8286 0.9400 0.3204 1\n O O18 1 0.4739 0.8623 0.9108 1\n O O19 1 0.9787 0.3696 0.4386 1\n O O20 1 0.5214 0.1304 0.0614 1\n O O21 1 0.0262 0.6376 0.5885 1\n O O22 1 0.6072 0.7099 0.1152 1\n O O23 1 0.1165 0.2192 0.6303 1\n O O24 1 0.3842 0.2806 0.8688 1\n O O25 1 0.8899 0.7904 0.3863 1\n O O26 1 0.6122 0.4026 0.1013 1\n O O27 1 0.0883 0.9207 0.6211 1\n O O28 1 0.4118 0.5793 0.8790 1\n O O29 1 0.8882 0.0971 0.3985 1\n O O30 1 0.7636 0.5818 0.8058 1\n O O31 1 0.2468 0.0826 0.3191 1\n O O32 1 0.2532 0.4175 0.1809 1\n O O33 1 0.7369 0.9181 0.6947 1\n O O34 1 0.5864 0.6084 0.3609 1\n O O35 1 0.0751 0.1232 0.8794 1\n O O36 1 0.4236 0.3787 0.6204 1\n O O37 1 0.9133 0.8904 0.1392 1\n O O38 1 0.8939 0.5197 0.1430 1\n O O39 1 0.3857 0.0071 0.6676 1\n O O40 1 0.1143 0.4925 0.8326 1\n O O41 1 0.6058 0.9815 0.3570 1\n O O42 1 0.0168 0.1785 0.1622 1\n O O43 1 0.5354 0.6571 0.6393 1\n O O44 1 0.9664 0.8407 0.8603 1\n O O45 1 0.4841 0.3221 0.3375 1\n", "output": "data_image0\n_chemical_formula_structural Mn10Si8O28\n_chemical_formula_sum \"Mn10 Si8 O28\"\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5124 0.4898 0.4883 1.0000\n Mn Mn2 1.0000 0.9871 0.0104 0.0116 1.0000\n Mn Mn3 1.0000 0.0065 0.4456 0.6500 1.0000\n Mn Mn4 1.0000 0.4749 0.9427 0.1549 1.0000\n Mn Mn5 1.0000 0.0250 0.5578 0.3457 1.0000\n Mn Mn6 1.0000 0.4941 0.0539 0.8497 1.0000\n Mn Mn7 1.0000 0.8837 0.6784 0.9815 1.0000\n Mn Mn8 1.0000 0.3863 0.1744 0.4745 1.0000\n Mn Mn9 1.0000 0.1143 0.3259 0.0252 1.0000\n Mn Mn10 1.0000 0.6155 0.8216 0.5190 1.0000\n Si Si1 1.0000 0.5528 0.6699 0.8123 1.0000\n Si Si2 1.0000 0.0370 0.1801 0.3331 1.0000\n Si Si3 1.0000 0.4633 0.3200 0.1667 1.0000\n Si Si4 1.0000 0.9478 0.8297 0.6877 1.0000\n Si Si5 1.0000 0.6711 0.5600 0.1799 1.0000\n Si Si6 1.0000 0.1612 0.0673 0.6991 1.0000\n Si Si7 1.0000 0.3388 0.4331 0.8008 1.0000\n Si Si8 1.0000 0.8286 0.9400 0.3204 1.0000\n O O1 1.0000 0.4739 0.8623 0.9108 1.0000\n O O2 1.0000 0.9787 0.3696 0.4386 1.0000\n O O3 1.0000 0.5214 0.1304 0.0614 1.0000\n O O4 1.0000 0.0262 0.6376 0.5885 1.0000\n O O5 1.0000 0.5677 0.6928 0.3363 1.0000\n O O6 1.0000 0.1165 0.2192 0.6303 1.0000\n O O7 1.0000 0.3842 0.2806 0.8688 1.0000\n O O8 1.0000 0.8899 0.7904 0.3863 1.0000\n O O9 1.0000 0.5724 0.5859 0.0451 1.0000\n O O10 1.0000 0.0883 0.9207 0.6211 1.0000\n O O11 1.0000 0.4118 0.5793 0.8790 1.0000\n O O12 1.0000 0.8882 0.0971 0.3985 1.0000\n O O13 1.0000 0.7636 0.5818 0.8058 1.0000\n O O14 1.0000 0.2468 0.0826 0.3191 1.0000\n O O15 1.0000 0.2532 0.4175 0.1809 1.0000\n O O16 1.0000 0.7369 0.9181 0.6947 1.0000\n O O17 1.0000 0.6857 0.3751 0.1901 1.0000\n O O18 1.0000 0.0751 0.1232 0.8794 1.0000\n O O19 1.0000 0.4236 0.3787 0.6204 1.0000\n O O20 1.0000 0.9133 0.8904 0.1392 1.0000\n O O21 1.0000 0.8744 0.5855 0.1487 1.0000\n O O22 1.0000 0.3857 0.0071 0.6676 1.0000\n O O23 1.0000 0.1143 0.4925 0.8326 1.0000\n O O24 1.0000 0.6058 0.9815 0.3570 1.0000\n O O25 1.0000 0.0168 0.1785 0.1622 1.0000\n O O26 1.0000 0.5354 0.6571 0.6393 1.0000\n O O27 1.0000 0.9664 0.8406 0.8603 1.0000\n O O28 1.0000 0.4841 0.3221 0.3375 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "757f86af-15d1-4ac7-94ce-d7871f73f036", "mp_id": "mp-1645697", "action_prompt": "Rotate all surrounding atoms within 3.6800 angstrom of the center atom at index 36 by 151.5469 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4TiCo5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo5O12\n_chemical_formula_sum 'Li8 Ti2 Co10 O24'\n_cell_volume 424.4795\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5820 0.3730 0.2386 1\n Li Li1 1 0.5723 0.8742 0.2290 1\n Li Li2 1 0.7632 0.1273 0.4163 1\n Li Li3 1 0.7725 0.6261 0.4347 1\n Li Li4 1 0.2229 0.3698 0.5796 1\n Li Li5 1 0.2245 0.8709 0.5763 1\n Li Li6 1 0.4182 0.1298 0.7667 1\n Li Li7 1 0.4178 0.6287 0.7748 1\n Ti Ti8 1 0.9946 0.0005 0.0037 1\n Ti Ti9 1 0.9921 0.4996 0.0061 1\n Co Co10 1 0.8341 0.7499 0.1686 1\n Co Co11 1 0.1582 0.2498 0.8373 1\n Co Co12 1 0.1620 0.7501 0.8344 1\n Co Co13 1 0.6786 0.0006 0.3265 1\n Co Co14 1 0.6761 0.4997 0.3278 1\n Co Co15 1 0.4912 0.2499 0.5028 1\n Co Co16 1 0.4944 0.7501 0.5035 1\n Co Co17 1 0.8235 0.2499 0.1693 1\n Co Co18 1 0.3448 0.0004 0.6604 1\n Co Co19 1 0.3429 0.4996 0.6623 1\n O O20 1 0.2029 0.2996 0.2185 1\n O O21 1 0.2003 0.7996 0.2047 1\n O O22 1 0.7786 0.2000 0.7885 1\n O O23 1 0.7945 0.7008 0.7983 1\n O O24 1 0.3849 0.0526 0.3691 1\n O O25 1 0.3841 0.5519 0.3712 1\n O O26 1 0.6358 0.4471 0.6186 1\n O O27 1 0.6380 0.9477 0.6168 1\n O O28 1 0.7256 0.0585 0.0515 1\n O O29 1 0.7249 0.5581 0.0544 1\n O O30 1 0.9519 0.4420 0.2790 1\n O O31 1 0.9545 0.9428 0.2786 1\n O O32 1 0.0402 0.0514 0.6833 1\n O O33 1 0.0382 0.5502 0.6855 1\n O O34 1 0.3197 0.4490 0.9632 1\n O O35 1 0.3219 0.9498 0.9623 1\n O O36 1 0.4752 0.1980 0.1297 1\n O O37 1 0.4698 0.7002 0.1315 1\n O O38 1 0.1198 0.1983 0.4851 1\n O O39 1 0.1353 0.6939 0.5063 1\n O O40 1 0.8624 0.3014 0.5217 1\n O O41 1 0.8763 0.8016 0.5294 1\n O O42 1 0.5055 0.3018 0.8761 1\n O O43 1 0.4943 0.8041 0.8576 1\n", "output": "data_image0\n_chemical_formula_structural Li8Ti2Co10O24\n_chemical_formula_sum \"Li8 Ti2 Co10 O24\"\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4240 0.3676 0.0379 1.0000\n Li Li2 1.0000 0.5723 0.8742 0.2290 1.0000\n Li Li3 1.0000 0.1119 0.1152 0.9697 1.0000\n Li Li4 1.0000 0.7725 0.6261 0.4347 1.0000\n Li Li5 1.0000 0.2229 0.3698 0.5796 1.0000\n Li Li6 1.0000 0.2245 0.8709 0.5763 1.0000\n Li Li7 1.0000 0.1247 0.0922 0.3735 1.0000\n Li Li8 1.0000 0.4178 0.6287 0.7748 1.0000\n Ti Ti1 1.0000 0.9946 0.0005 0.0037 1.0000\n Ti Ti2 1.0000 0.9921 0.4996 0.0061 1.0000\n Co Co1 1.0000 0.8341 0.7499 0.1686 1.0000\n Co Co2 1.0000 0.2923 0.2038 0.1301 1.0000\n Co Co3 1.0000 0.1620 0.7501 0.8344 1.0000\n Co Co4 1.0000 0.6786 0.0006 0.3265 1.0000\n Co Co5 1.0000 0.6761 0.4997 0.3278 1.0000\n Co Co6 1.0000 0.2790 0.2282 0.7008 1.0000\n Co Co7 1.0000 0.4944 0.7501 0.5035 1.0000\n Co Co8 1.0000 0.2654 0.2526 0.2701 1.0000\n Co Co9 1.0000 0.3448 0.0004 0.6604 1.0000\n Co Co10 1.0000 0.3429 0.4996 0.6623 1.0000\n O O1 1.0000 0.6322 0.2900 0.8610 1.0000\n O O2 1.0000 0.2003 0.7996 0.2047 1.0000\n O O3 1.0000 0.9255 0.1663 0.5384 1.0000\n O O4 1.0000 0.7945 0.7008 0.7983 1.0000\n O O5 1.0000 0.3342 0.0379 0.8248 1.0000\n O O6 1.0000 0.3841 0.5519 0.3712 1.0000\n O O7 1.0000 0.6358 0.4471 0.6186 1.0000\n O O8 1.0000 0.6380 0.9477 0.6168 1.0000\n O O9 1.0000 0.3092 0.0673 0.3795 1.0000\n O O10 1.0000 0.7249 0.5581 0.0544 1.0000\n O O11 1.0000 0.9519 0.4420 0.2790 1.0000\n O O12 1.0000 0.9545 0.9428 0.2786 1.0000\n O O13 1.0000 0.3656 0.0133 0.2711 1.0000\n O O14 1.0000 0.0382 0.5502 0.6855 1.0000\n O O15 1.0000 0.3197 0.4490 0.9632 1.0000\n O O16 1.0000 0.3219 0.9498 0.9623 1.0000\n O O17 1.0000 0.4752 0.1980 0.1297 1.0000\n O O18 1.0000 0.4698 0.7002 0.1315 1.0000\n O O19 1.0000 0.4904 0.1723 0.5224 1.0000\n O O20 1.0000 0.1353 0.6939 0.5063 1.0000\n O O21 1.0000 0.0669 0.2841 0.8777 1.0000\n O O22 1.0000 0.8763 0.8016 0.5294 1.0000\n O O23 1.0000 0.0838 0.2585 0.2708 1.0000\n O O24 1.0000 0.4943 0.8041 0.8576 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "398d72ee-d2a4-4d95-a06f-4c3f9efdd80d", "mp_id": "mp-1661789", "action_prompt": "Rotate all surrounding atoms within 2.1665 angstrom of the center atom at index 20 by 213.8078 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMnCO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnCO4\n_chemical_formula_sum 'Li4 Mn4 C4 O16'\n_cell_volume 295.1266\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2027 0.3201 0.9118 1\n Li Li1 1 0.2027 0.1799 0.4118 1\n Li Li2 1 0.7973 0.8201 0.5882 1\n Li Li3 1 0.7973 0.6799 0.0882 1\n Mn Mn4 1 0.2243 0.5645 0.3896 1\n Mn Mn5 1 0.7757 0.0645 0.1104 1\n Mn Mn6 1 0.2243 0.9355 0.8896 1\n Mn Mn7 1 0.7757 0.4355 0.6104 1\n C C8 1 0.2071 0.6320 0.8422 1\n C C9 1 0.2070 0.8680 0.3422 1\n C C10 1 0.7929 0.1320 0.6578 1\n C C11 1 0.7930 0.3680 0.1578 1\n O O12 1 0.1874 0.5090 0.7716 1\n O O13 1 0.1874 0.9910 0.2716 1\n O O14 1 0.8126 0.0090 0.7285 1\n O O15 1 0.8126 0.4910 0.2284 1\n O O16 1 0.2712 0.1105 0.9965 1\n O O17 1 0.2712 0.3895 0.4965 1\n O O18 1 0.7288 0.6105 0.5035 1\n O O19 1 0.7288 0.8895 0.0035 1\n O O20 1 0.1900 0.7550 0.7710 1\n O O21 1 0.1900 0.7450 0.2710 1\n O O22 1 0.8100 0.2550 0.7290 1\n O O23 1 0.8100 0.2450 0.2290 1\n O O24 1 0.2479 0.6320 0.9749 1\n O O25 1 0.2479 0.8680 0.4749 1\n O O26 1 0.7521 0.1320 0.5251 1\n O O27 1 0.7522 0.3680 0.0251 1\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4C4O16\n_chemical_formula_sum \"Li4 Mn4 C4 O16\"\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2027 0.3201 0.9118 1.0000\n Li Li2 1.0000 0.2027 0.1799 0.4118 1.0000\n Li Li3 1.0000 0.4501 0.8404 0.5882 1.0000\n Li Li4 1.0000 0.7973 0.6799 0.0882 1.0000\n Mn Mn1 1.0000 0.2243 0.5645 0.3896 1.0000\n Mn Mn2 1.0000 0.7757 0.0645 0.1104 1.0000\n Mn Mn3 1.0000 0.9771 0.6021 0.8896 1.0000\n Mn Mn4 1.0000 0.7757 0.4355 0.6104 1.0000\n C C1 1.0000 0.4151 0.8547 0.8422 1.0000\n C C2 1.0000 0.2070 0.8680 0.3422 1.0000\n C C3 1.0000 0.7929 0.1320 0.6578 1.0000\n C C4 1.0000 0.7930 0.3680 0.1578 1.0000\n O O1 1.0000 0.1874 0.5090 0.7716 1.0000\n O O2 1.0000 0.1874 0.9910 0.2716 1.0000\n O O3 1.0000 0.8126 0.0090 0.7284 1.0000\n O O4 1.0000 0.8126 0.4910 0.2284 1.0000\n O O5 1.0000 0.2712 0.1105 0.9965 1.0000\n O O6 1.0000 0.2712 0.3895 0.4965 1.0000\n O O7 1.0000 0.7288 0.6105 0.5035 1.0000\n O O8 1.0000 0.7288 0.8895 0.0035 1.0000\n O O9 1.0000 0.1900 0.7550 0.7710 1.0000\n O O10 1.0000 0.1900 0.7450 0.2710 1.0000\n O O11 1.0000 0.8100 0.2550 0.7290 1.0000\n O O12 1.0000 0.8100 0.2450 0.2290 1.0000\n O O13 1.0000 0.2479 0.6320 0.9749 1.0000\n O O14 1.0000 0.2479 0.8680 0.4749 1.0000\n O O15 1.0000 0.7521 0.1320 0.5251 1.0000\n O O16 1.0000 0.7522 0.3680 0.0251 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0b3b8194-946c-4e48-87ef-c44bcd6b14aa", "mp_id": "mp-1661936", "action_prompt": "Rotate all surrounding atoms within 3.7119 angstrom of the center atom at index 16 by 183.5664 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg2V3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2V3O8\n_chemical_formula_sum 'Mg4 V6 O16'\n_cell_volume 288.0998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6667 0.3333 0.0222 1\n Mg Mg1 1 0.3333 0.6667 0.5223 1\n Mg Mg2 1 0.6667 0.3333 0.4215 1\n Mg Mg3 1 0.3334 0.6667 0.9215 1\n V V4 1 0.8377 0.1638 0.7444 1\n V V5 1 0.8362 0.6738 0.7444 1\n V V6 1 0.3262 0.1623 0.7444 1\n V V7 1 0.6737 0.8365 0.2442 1\n V V8 1 0.1627 0.3263 0.2442 1\n V V9 1 0.1635 0.8373 0.2442 1\n O O10 1 1.0000 0.0000 0.3531 1\n O O11 1 0.0000 0.0000 0.8534 1\n O O12 1 0.3333 0.6667 0.1318 1\n O O13 1 0.6667 0.3333 0.6319 1\n O O14 1 0.8516 0.1781 0.1456 1\n O O15 1 0.6734 0.8220 0.6459 1\n O O16 1 0.1486 0.3266 0.6459 1\n O O17 1 0.8218 0.6734 0.1456 1\n O O18 1 0.3265 0.1484 0.1456 1\n O O19 1 0.1780 0.8514 0.6459 1\n O O20 1 0.5056 0.4684 0.8650 1\n O O21 1 0.0372 0.5317 0.3648 1\n O O22 1 0.4944 0.9628 0.3648 1\n O O23 1 0.5316 0.0372 0.8650 1\n O O24 1 0.9628 0.4944 0.8650 1\n O O25 1 0.4683 0.5056 0.3648 1\n", "output": "data_image0\n_chemical_formula_structural Mg4V6O16\n_chemical_formula_sum \"Mg4 V6 O16\"\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6667 0.3333 0.0222 1.0000\n Mg Mg2 1.0000 0.3164 0.6667 0.7698 1.0000\n Mg Mg3 1.0000 0.6608 0.3334 0.8897 1.0000\n Mg Mg4 1.0000 0.2765 0.6667 0.3713 1.0000\n V V1 1.0000 0.2885 0.1638 0.5773 1.0000\n V V2 1.0000 0.7994 0.6738 0.5674 1.0000\n V V3 1.0000 0.7975 0.1623 0.5576 1.0000\n V V4 1.0000 0.6737 0.8365 0.2442 1.0000\n V V5 1.0000 0.1627 0.3263 0.2442 1.0000\n V V6 1.0000 0.1635 0.8373 0.2442 1.0000\n O O1 1.0000 0.0019 0.0000 0.9773 1.0000\n O O2 1.0000 0.9499 1.0000 0.4393 1.0000\n O O3 1.0000 0.3333 0.6667 0.1318 1.0000\n O O4 1.0000 0.6397 0.3333 0.6797 1.0000\n O O5 1.0000 0.8516 0.1781 0.1456 1.0000\n O O6 1.0000 0.1198 0.8220 0.6566 1.0000\n O O7 1.0000 0.1486 0.3266 0.6459 1.0000\n O O8 1.0000 0.8218 0.6734 0.1456 1.0000\n O O9 1.0000 0.3265 0.1484 0.1456 1.0000\n O O10 1.0000 0.6436 0.8514 0.6368 1.0000\n O O11 1.0000 0.9121 0.4684 0.4382 1.0000\n O O12 1.0000 0.4929 0.5317 0.9181 1.0000\n O O13 1.0000 0.4944 0.9628 0.3648 1.0000\n O O14 1.0000 0.5316 0.0372 0.8650 1.0000\n O O15 1.0000 0.4818 0.4944 0.4554 1.0000\n O O16 1.0000 0.0365 0.5056 0.9353 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3a1e792b-049e-46cf-9f52-4de2a9151f1d", "mp_id": "mp-1662795", "action_prompt": "Rotate all surrounding atoms within 2.6559 angstrom of the center atom at index 49 by 115.3096 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Ti2Fe3Sb3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti2Fe3Sb3O16\n_chemical_formula_sum 'Li8 Ti4 Fe6 Sb6 O32'\n_cell_volume 657.0863\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5041 0.1640 0.8992 1\n Li Li1 1 0.0154 0.6598 0.8953 1\n Li Li2 1 0.9838 0.0124 0.9851 1\n Li Li3 1 0.4829 0.5035 0.9826 1\n Li Li4 1 0.0020 0.0020 0.5045 1\n Li Li5 1 0.5049 0.5032 0.5016 1\n Li Li6 1 0.4762 0.8386 0.4010 1\n Li Li7 1 0.9815 0.3311 0.4028 1\n Ti Ti8 1 0.5212 0.1548 0.4997 1\n Ti Ti9 1 0.0215 0.6544 0.5028 1\n Ti Ti10 1 0.5542 0.8179 0.9676 1\n Ti Ti11 1 0.0418 0.3296 0.9736 1\n Fe Fe12 1 0.2370 0.5899 0.2086 1\n Fe Fe13 1 0.7593 0.9098 0.7081 1\n Fe Fe14 1 0.2557 0.4062 0.7071 1\n Fe Fe15 1 0.7296 0.0855 0.2140 1\n Fe Fe16 1 0.5147 0.6639 0.7102 1\n Fe Fe17 1 0.0148 0.1658 0.7133 1\n Sb Sb18 1 0.2695 0.9085 0.7174 1\n Sb Sb19 1 0.7654 0.4071 0.7143 1\n Sb Sb20 1 0.4944 0.3354 0.2228 1\n Sb Sb21 1 0.9896 0.8375 0.2171 1\n Sb Sb22 1 0.2381 0.0905 0.2208 1\n Sb Sb23 1 0.7436 0.5931 0.2140 1\n O O24 1 0.2474 0.2295 0.3567 1\n O O25 1 0.7617 0.7542 0.3304 1\n O O26 1 0.4708 0.1575 0.1037 1\n O O27 1 0.9757 0.6800 0.1032 1\n O O28 1 0.9914 0.0010 0.3180 1\n O O29 1 0.5033 0.5293 0.3201 1\n O O30 1 0.0217 0.9912 0.8018 1\n O O31 1 0.5211 0.4930 0.7972 1\n O O32 1 0.2102 0.9288 0.1080 1\n O O33 1 0.7356 0.4387 0.1010 1\n O O34 1 0.7411 0.0789 0.5814 1\n O O35 1 0.2434 0.5789 0.5780 1\n O O36 1 0.4990 0.8300 0.6081 1\n O O37 1 0.9917 0.3294 0.6044 1\n O O38 1 0.7422 0.7548 0.8569 1\n O O39 1 0.2320 0.2619 0.8595 1\n O O40 1 0.5254 0.3256 0.5921 1\n O O41 1 0.0325 0.8229 0.5958 1\n O O42 1 0.2757 0.0673 0.6000 1\n O O43 1 0.7780 0.5723 0.5931 1\n O O44 1 0.7034 0.2367 0.3508 1\n O O45 1 0.1961 0.7500 0.3407 1\n O O46 1 0.4688 0.0205 0.3447 1\n O O47 1 0.9727 0.5305 0.3428 1\n O O48 1 0.4994 0.9736 0.8505 1\n O O49 1 0.9937 0.4781 0.8392 1\n O O50 1 0.2907 0.7616 0.8498 1\n O O51 1 0.7809 0.2635 0.8492 1\n O O52 1 0.7566 0.9155 0.0930 1\n O O53 1 0.2162 0.4374 0.0737 1\n O O54 1 0.5119 0.6726 0.0893 1\n O O55 1 0.0084 0.1709 0.0993 1\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Fe6Sb6O32\n_chemical_formula_sum \"Li8 Ti4 Fe6 Sb6 O32\"\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5041 0.1640 0.8992 1.0000\n Li Li2 1.0000 0.3177 0.6625 0.2462 1.0000\n Li Li3 1.0000 0.9838 0.0124 0.9851 1.0000\n Li Li4 1.0000 0.4829 0.5035 0.9826 1.0000\n Li Li5 1.0000 0.0020 0.0020 0.5045 1.0000\n Li Li6 1.0000 0.5049 0.5032 0.5016 1.0000\n Li Li7 1.0000 0.4762 0.8386 0.4010 1.0000\n Li Li8 1.0000 0.9815 0.3311 0.4028 1.0000\n Ti Ti1 1.0000 0.5212 0.1548 0.4997 1.0000\n Ti Ti2 1.0000 0.0215 0.6544 0.5028 1.0000\n Ti Ti3 1.0000 0.5542 0.8179 0.9676 1.0000\n Ti Ti4 1.0000 0.1830 0.3327 0.2316 1.0000\n Fe Fe1 1.0000 0.2370 0.5899 0.2086 1.0000\n Fe Fe2 1.0000 0.7593 0.9098 0.7081 1.0000\n Fe Fe3 1.0000 0.4768 0.4072 0.4737 1.0000\n Fe Fe4 1.0000 0.7296 0.0855 0.2140 1.0000\n Fe Fe5 1.0000 0.5147 0.6639 0.7102 1.0000\n Fe Fe6 1.0000 0.0148 0.1658 0.7133 1.0000\n Sb Sb1 1.0000 0.2695 0.9085 0.7174 1.0000\n Sb Sb2 1.0000 0.2602 0.4069 0.7648 1.0000\n Sb Sb3 1.0000 0.4944 0.3354 0.2228 1.0000\n Sb Sb4 1.0000 0.9896 0.8375 0.2171 1.0000\n Sb Sb5 1.0000 0.2381 0.0905 0.2208 1.0000\n Sb Sb6 1.0000 0.7436 0.5931 0.2140 1.0000\n O O1 1.0000 0.2474 0.2295 0.3567 1.0000\n O O2 1.0000 0.7617 0.7542 0.3304 1.0000\n O O3 1.0000 0.4708 0.1575 0.1037 1.0000\n O O4 1.0000 0.9757 0.6800 0.1032 1.0000\n O O5 1.0000 0.9914 0.0010 0.3180 1.0000\n O O6 1.0000 0.5033 0.5293 0.3201 1.0000\n O O7 1.0000 0.0217 0.9912 0.8018 1.0000\n O O8 1.0000 0.5211 0.4930 0.7972 1.0000\n O O9 1.0000 0.2102 0.9288 0.1080 1.0000\n O O10 1.0000 0.7356 0.4387 0.1010 1.0000\n O O11 1.0000 0.7411 0.0789 0.5814 1.0000\n O O12 1.0000 0.2434 0.5789 0.5780 1.0000\n O O13 1.0000 0.4990 0.8300 0.6081 1.0000\n O O14 1.0000 0.9917 0.3294 0.6044 1.0000\n O O15 1.0000 0.7422 0.7548 0.8569 1.0000\n O O16 1.0000 0.2320 0.2619 0.8595 1.0000\n O O17 1.0000 0.5254 0.3256 0.5921 1.0000\n O O18 1.0000 0.0325 0.8229 0.5958 1.0000\n O O19 1.0000 0.2757 0.0673 0.6000 1.0000\n O O20 1.0000 0.7780 0.5723 0.5931 1.0000\n O O21 1.0000 0.7034 0.2367 0.3508 1.0000\n O O22 1.0000 0.1961 0.7500 0.3407 1.0000\n O O23 1.0000 0.4688 0.0205 0.3447 1.0000\n O O24 1.0000 0.9727 0.5305 0.3428 1.0000\n O O25 1.0000 0.4994 0.9736 0.8505 1.0000\n O O26 1.0000 0.9937 0.4781 0.8392 1.0000\n O O27 1.0000 0.2907 0.7616 0.8498 1.0000\n O O28 1.0000 0.0572 0.2641 0.7154 1.0000\n O O29 1.0000 0.7566 0.9155 0.0930 1.0000\n O O30 1.0000 0.2162 0.4374 0.0737 1.0000\n O O31 1.0000 0.5119 0.6726 0.0893 1.0000\n O O32 1.0000 0.0084 0.1709 0.0993 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "713e1695-9e65-46bc-8e2a-f44a644b80de", "mp_id": "mp-1666930", "action_prompt": "Rotate all surrounding atoms within 3.5630 angstrom of the center atom at index 12 by 278.3380 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Cr2Co3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cr2Co3O10\n_chemical_formula_sum 'Li10 Cr4 Co6 O20'\n_cell_volume 357.7441\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0062 0.5042 0.2501 1\n Li Li1 1 0.9990 0.5023 0.7511 1\n Li Li2 1 0.5015 0.4171 0.1050 1\n Li Li3 1 0.4957 0.4140 0.6025 1\n Li Li4 1 0.4907 0.5885 0.3923 1\n Li Li5 1 0.5002 0.5859 0.8994 1\n Li Li6 1 0.5117 0.7823 0.2034 1\n Li Li7 1 0.5140 0.7876 0.6983 1\n Li Li8 1 0.4924 0.2125 0.3023 1\n Li Li9 1 0.4848 0.2131 0.7981 1\n Cr Cr10 1 0.0053 0.6946 0.0553 1\n Cr Cr11 1 0.9999 0.6963 0.5471 1\n Cr Cr12 1 0.9993 0.3031 0.4498 1\n Cr Cr13 1 0.0007 0.3039 0.9493 1\n Co Co14 1 0.4997 0.9987 0.4974 1\n Co Co15 1 0.5021 0.9983 0.0009 1\n Co Co16 1 0.9993 0.8988 0.3504 1\n Co Co17 1 0.0095 0.8886 0.8454 1\n Co Co18 1 0.9935 0.1097 0.1566 1\n Co Co19 1 0.9873 0.1144 0.6554 1\n O O20 1 0.2333 0.8594 0.0268 1\n O O21 1 0.2322 0.8665 0.5176 1\n O O22 1 0.7570 0.1326 0.4728 1\n O O23 1 0.7711 0.1378 0.9728 1\n O O24 1 0.7709 0.9459 0.1790 1\n O O25 1 0.7504 0.9479 0.6614 1\n O O26 1 0.2378 0.0440 0.3352 1\n O O27 1 0.2404 0.0507 0.8280 1\n O O28 1 0.7708 0.5445 0.0701 1\n O O29 1 0.7674 0.5484 0.5673 1\n O O30 1 0.2320 0.4501 0.4301 1\n O O31 1 0.2323 0.4528 0.9307 1\n O O32 1 0.2600 0.2298 0.1122 1\n O O33 1 0.2521 0.2295 0.6101 1\n O O34 1 0.7573 0.7731 0.3849 1\n O O35 1 0.7443 0.7688 0.8903 1\n O O36 1 0.2293 0.6675 0.2298 1\n O O37 1 0.2254 0.6691 0.7254 1\n O O38 1 0.7741 0.3318 0.2724 1\n O O39 1 0.7690 0.3358 0.7730 1\n", "output": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20\n_chemical_formula_sum \"Li10 Cr4 Co6 O20\"\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0518 0.3983 0.9879 1.0000\n Li Li2 1.0000 0.4037 0.3987 0.4946 1.0000\n Li Li3 1.0000 0.5015 0.4171 0.1050 1.0000\n Li Li4 1.0000 0.5879 0.2558 0.2110 1.0000\n Li Li5 1.0000 0.8763 0.5354 0.2608 1.0000\n Li Li6 1.0000 0.5002 0.5859 0.8994 1.0000\n Li Li7 1.0000 0.5117 0.7823 0.2034 1.0000\n Li Li8 1.0000 0.5140 0.7876 0.6983 1.0000\n Li Li9 1.0000 0.1820 0.1565 0.1636 1.0000\n Li Li10 1.0000 0.4848 0.2131 0.7981 1.0000\n Cr Cr1 1.0000 0.0053 0.6946 0.0553 1.0000\n Cr Cr2 1.0000 0.6748 0.6986 0.5525 1.0000\n Cr Cr3 1.0000 0.9993 0.3031 0.4498 1.0000\n Cr Cr4 1.0000 0.0007 0.3039 0.9493 1.0000\n Co Co1 1.0000 0.5332 0.9481 0.3722 1.0000\n Co Co2 1.0000 0.5021 0.9983 0.0009 1.0000\n Co Co3 1.0000 0.9296 0.0043 0.6117 1.0000\n Co Co4 1.0000 0.0095 0.8886 0.8454 1.0000\n Co Co5 1.0000 0.5776 0.2093 0.4032 1.0000\n Co Co6 1.0000 0.7211 0.0062 0.3875 1.0000\n O O1 1.0000 0.2333 0.8594 0.0268 1.0000\n O O2 1.0000 0.4958 0.7366 0.1960 1.0000\n O O3 1.0000 0.9779 0.0534 0.2765 1.0000\n O O4 1.0000 0.7711 0.1378 0.9728 1.0000\n O O5 1.0000 0.7709 0.9459 0.1790 1.0000\n O O6 1.0000 0.7504 0.9479 0.6614 1.0000\n O O7 1.0000 0.1401 0.9021 0.9841 1.0000\n O O8 1.0000 0.2404 0.0507 0.8280 1.0000\n O O9 1.0000 0.7708 0.5445 0.0701 1.0000\n O O10 1.0000 0.6511 0.4769 0.3904 1.0000\n O O11 1.0000 0.8130 0.3115 0.0870 1.0000\n O O12 1.0000 0.2323 0.4528 0.9307 1.0000\n O O13 1.0000 0.2600 0.2298 0.1122 1.0000\n O O14 1.0000 0.5982 0.9967 0.0336 1.0000\n O O15 1.0000 0.7573 0.7731 0.3849 1.0000\n O O16 1.0000 0.7443 0.7688 0.8903 1.0000\n O O17 1.0000 0.2293 0.6675 0.2298 1.0000\n O O18 1.0000 0.2254 0.6691 0.7254 1.0000\n O O19 1.0000 0.2442 0.3608 0.3442 1.0000\n O O20 1.0000 0.7690 0.3358 0.7730 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ca17c882-04ec-4c4d-9044-2f4f6071a6d7", "mp_id": "mp-17024", "action_prompt": "Rotate all surrounding atoms within 2.0213 angstrom of the center atom at index 20 by 234.6336 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2NbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NbN3\n_chemical_formula_sum 'Ba8 Nb4 N12'\n_cell_volume 494.1925\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0476 0.4444 0.1428 1\n Ba Ba1 1 0.4444 0.0476 0.6428 1\n Ba Ba2 1 0.9524 0.5556 0.8572 1\n Ba Ba3 1 0.5556 0.9524 0.3572 1\n Ba Ba4 1 0.1285 0.3556 0.5770 1\n Ba Ba5 1 0.6444 0.8715 0.9230 1\n Ba Ba6 1 0.8715 0.6444 0.4230 1\n Ba Ba7 1 0.3556 0.1285 0.0770 1\n Nb Nb8 1 0.2587 0.2639 0.3342 1\n Nb Nb9 1 0.7413 0.7361 0.6658 1\n Nb Nb10 1 0.7361 0.7413 0.1658 1\n Nb Nb11 1 0.2639 0.2587 0.8342 1\n N N12 1 0.1336 0.3126 0.9512 1\n N N13 1 0.6874 0.8664 0.5488 1\n N N14 1 0.8664 0.6874 0.0488 1\n N N15 1 0.3126 0.1336 0.4512 1\n N N16 1 0.9948 0.0052 0.7500 1\n N N17 1 0.0052 0.9948 0.2500 1\n N N18 1 0.4343 0.5657 0.7500 1\n N N19 1 0.5287 0.8439 0.1290 1\n N N20 1 0.8439 0.5287 0.6290 1\n N N21 1 0.4713 0.1561 0.8710 1\n N N22 1 0.1561 0.4713 0.3710 1\n N N23 1 0.5657 0.4343 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Ba8Nb4N12\n_chemical_formula_sum \"Ba8 Nb4 N12\"\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0476 0.4444 0.1428 1.0000\n Ba Ba2 1.0000 0.4444 0.0476 0.6428 1.0000\n Ba Ba3 1.0000 0.9524 0.5556 0.8572 1.0000\n Ba Ba4 1.0000 0.5556 0.9524 0.3572 1.0000\n Ba Ba5 1.0000 0.1285 0.3556 0.5770 1.0000\n Ba Ba6 1.0000 0.6444 0.8715 0.9230 1.0000\n Ba Ba7 1.0000 0.8715 0.6444 0.4230 1.0000\n Ba Ba8 1.0000 0.3556 0.1285 0.0770 1.0000\n Nb Nb1 1.0000 0.2587 0.2639 0.3342 1.0000\n Nb Nb2 1.0000 0.1653 0.6243 0.6658 1.0000\n Nb Nb3 1.0000 0.7361 0.7413 0.1658 1.0000\n Nb Nb4 1.0000 0.2639 0.2587 0.8342 1.0000\n N N1 1.0000 0.1336 0.3126 0.9512 1.0000\n N N2 1.0000 0.6874 0.8664 0.5488 1.0000\n N N3 1.0000 0.8664 0.6874 0.0488 1.0000\n N N4 1.0000 0.3126 0.1336 0.4512 1.0000\n N N5 1.0000 0.9948 0.0052 0.7500 1.0000\n N N6 1.0000 0.0052 0.9948 0.2500 1.0000\n N N7 1.0000 0.4343 0.5657 0.7500 1.0000\n N N8 1.0000 0.5287 0.8439 0.1290 1.0000\n N N9 1.0000 0.8439 0.5287 0.6290 1.0000\n N N10 1.0000 0.4713 0.1561 0.8710 1.0000\n N N11 1.0000 0.1561 0.4713 0.3710 1.0000\n N N12 1.0000 0.5657 0.4343 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c72c0e0d-77fb-4d33-8685-f80e07194387", "mp_id": "mp-17282", "action_prompt": "Rotate all surrounding atoms within 3.0551 angstrom of the center atom at index 17 by 184.3287 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrTh2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTh2Se5\n_chemical_formula_sum 'Sr4 Th8 Se20'\n_cell_volume 884.3924\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9659 0.5056 0.8258 1\n Sr Sr1 1 0.4659 0.4944 0.6742 1\n Sr Sr2 1 0.0341 0.4944 0.1742 1\n Sr Sr3 1 0.5341 0.5056 0.3258 1\n Th Th4 1 0.5738 0.2518 0.0083 1\n Th Th5 1 0.9262 0.2518 0.5083 1\n Th Th6 1 0.4262 0.7482 0.9917 1\n Th Th7 1 0.0738 0.7482 0.4917 1\n Th Th8 1 0.5178 0.0021 0.3205 1\n Th Th9 1 0.0178 0.9979 0.1795 1\n Th Th10 1 0.4822 0.9979 0.6795 1\n Th Th11 1 0.9822 0.0021 0.8205 1\n Se Se12 1 0.8396 0.9575 0.6014 1\n Se Se13 1 0.8283 0.7750 0.3149 1\n Se Se14 1 0.6717 0.7750 0.8149 1\n Se Se15 1 0.1717 0.2250 0.6851 1\n Se Se16 1 0.5429 0.2218 0.5017 1\n Se Se17 1 0.0429 0.7782 0.9983 1\n Se Se18 1 0.4571 0.7782 0.4983 1\n Se Se19 1 0.9571 0.2218 0.0017 1\n Se Se20 1 0.1973 0.7644 0.7167 1\n Se Se21 1 0.6973 0.2356 0.7833 1\n Se Se22 1 0.8027 0.2356 0.2833 1\n Se Se23 1 0.6604 0.9575 0.1014 1\n Se Se24 1 0.8284 0.5409 0.5892 1\n Se Se25 1 0.3284 0.4591 0.9108 1\n Se Se26 1 0.1716 0.4591 0.4108 1\n Se Se27 1 0.6716 0.5409 0.0892 1\n Se Se28 1 0.3027 0.7644 0.2167 1\n Se Se29 1 0.3396 0.0425 0.8986 1\n Se Se30 1 0.1604 0.0425 0.3986 1\n Se Se31 1 0.3283 0.2250 0.1851 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Th8Se20\n_chemical_formula_sum \"Sr4 Th8 Se20\"\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.9659 0.5056 0.8258 1.0000\n Sr Sr2 1.0000 0.4659 0.4944 0.6742 1.0000\n Sr Sr3 1.0000 0.0341 0.4944 0.1742 1.0000\n Sr Sr4 1.0000 0.5341 0.5056 0.3258 1.0000\n Th Th1 1.0000 0.5738 0.2518 0.0083 1.0000\n Th Th2 1.0000 0.9262 0.2518 0.5083 1.0000\n Th Th3 1.0000 0.4262 0.7482 0.9917 1.0000\n Th Th4 1.0000 0.0738 0.7482 0.4917 1.0000\n Th Th5 1.0000 0.5178 0.0021 0.3205 1.0000\n Th Th6 1.0000 0.0495 0.5561 0.1795 1.0000\n Th Th7 1.0000 0.4822 0.9979 0.6795 1.0000\n Th Th8 1.0000 0.1710 0.6159 0.8205 1.0000\n Se Se1 1.0000 0.8396 0.9575 0.6014 1.0000\n Se Se2 1.0000 0.8283 0.7750 0.3149 1.0000\n Se Se3 1.0000 0.6717 0.7750 0.8149 1.0000\n Se Se4 1.0000 0.1717 0.2250 0.6851 1.0000\n Se Se5 1.0000 0.5429 0.2218 0.5017 1.0000\n Se Se6 1.0000 0.0429 0.7782 0.9983 1.0000\n Se Se7 1.0000 0.4571 0.7782 0.4983 1.0000\n Se Se8 1.0000 0.9571 0.2218 0.0017 1.0000\n Se Se9 1.0000 0.1973 0.7644 0.7167 1.0000\n Se Se10 1.0000 0.6973 0.2356 0.7833 1.0000\n Se Se11 1.0000 0.8027 0.2356 0.2833 1.0000\n Se Se12 1.0000 0.6604 0.9575 0.1014 1.0000\n Se Se13 1.0000 0.8284 0.5409 0.5892 1.0000\n Se Se14 1.0000 0.3284 0.4591 0.9108 1.0000\n Se Se15 1.0000 0.1716 0.4591 0.4108 1.0000\n Se Se16 1.0000 0.6716 0.5409 0.0892 1.0000\n Se Se17 1.0000 0.3027 0.7644 0.2167 1.0000\n Se Se18 1.0000 0.3396 0.0425 0.8986 1.0000\n Se Se19 1.0000 0.1604 0.0425 0.3986 1.0000\n Se Se20 1.0000 0.3283 0.2250 0.1851 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "50ebbf7d-c6ca-4015-b5ae-49ca6a5c756a", "mp_id": "mp-17344", "action_prompt": "Rotate all surrounding atoms within 3.0040 angstrom of the center atom at index 14 by 160.1788 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbEr2Cu3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbEr2Cu3S5\n_chemical_formula_sum 'Rb2 Er4 Cu6 S10'\n_cell_volume 449.6486\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5655 0.4345 0.7500 1\n Rb Rb1 1 0.4345 0.5655 0.2500 1\n Er Er2 1 0.3079 0.6921 0.5929 1\n Er Er3 1 0.6921 0.3079 0.4071 1\n Er Er4 1 0.3079 0.6921 0.9071 1\n Er Er5 1 0.6921 0.3079 0.0929 1\n Cu Cu6 1 0.0840 0.9160 0.9634 1\n Cu Cu7 1 0.9160 0.0840 0.0366 1\n Cu Cu8 1 0.9160 0.0840 0.4634 1\n Cu Cu9 1 0.8453 0.1547 0.7500 1\n Cu Cu10 1 0.1547 0.8453 0.2500 1\n Cu Cu11 1 0.0840 0.9160 0.5366 1\n S S12 1 0.6683 0.3317 0.5694 1\n S S13 1 0.3317 0.6683 0.4306 1\n S S14 1 0.3317 0.6683 0.0694 1\n S S15 1 0.6683 0.3317 0.9306 1\n S S16 1 0.7382 0.2618 0.2500 1\n S S17 1 0.2618 0.7382 0.7500 1\n S S18 1 0.0619 0.9381 0.1133 1\n S S19 1 0.0619 0.9381 0.3867 1\n S S20 1 0.9381 0.0619 0.8867 1\n S S21 1 0.9381 0.0619 0.6133 1\n", "output": "data_image0\n_chemical_formula_structural Rb2Er4Cu6S10\n_chemical_formula_sum \"Rb2 Er4 Cu6 S10\"\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5655 0.4345 0.7500 1.0000\n Rb Rb2 1.0000 0.4345 0.5655 0.2500 1.0000\n Er Er1 1.0000 0.3079 0.6921 0.5929 1.0000\n Er Er2 1.0000 0.6921 0.3079 0.4071 1.0000\n Er Er3 1.0000 0.7475 0.6921 0.2747 1.0000\n Er Er4 1.0000 0.3785 0.3079 0.1469 1.0000\n Cu Cu1 1.0000 0.0840 0.9160 0.9634 1.0000\n Cu Cu2 1.0000 0.8410 0.0840 0.2617 1.0000\n Cu Cu3 1.0000 0.9160 0.0840 0.4634 1.0000\n Cu Cu4 1.0000 0.8453 0.1547 0.7500 1.0000\n Cu Cu5 1.0000 0.1547 0.8453 0.2500 1.0000\n Cu Cu6 1.0000 0.0840 0.9160 0.5366 1.0000\n S S1 1.0000 0.6683 0.3317 0.5694 1.0000\n S S2 1.0000 0.3317 0.6683 0.4306 1.0000\n S S3 1.0000 0.3317 0.6683 0.0694 1.0000\n S S4 1.0000 0.6683 0.3317 0.9306 1.0000\n S S5 1.0000 0.7382 0.2618 0.2500 1.0000\n S S6 1.0000 0.2618 0.7382 0.7500 1.0000\n S S7 1.0000 0.0619 0.9381 0.1133 1.0000\n S S8 1.0000 0.0619 0.9381 0.3867 1.0000\n S S9 1.0000 0.9381 0.0619 0.8867 1.0000\n S S10 1.0000 0.9381 0.0619 0.6133 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "572873c9-a2c7-4cc5-9356-bccd7dcdcb81", "mp_id": "mp-17676", "action_prompt": "Rotate all surrounding atoms within 2.9948 angstrom of the center atom at index 28 by 167.8323 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2SnS3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SnS3F2\n_chemical_formula_sum 'Sr8 Sn4 S12 F8'\n_cell_volume 693.0164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2469 0.4977 0.0737 1\n Sr Sr1 1 0.7469 0.0023 0.4263 1\n Sr Sr2 1 0.2531 0.9977 0.9263 1\n Sr Sr3 1 0.7531 0.5023 0.5737 1\n Sr Sr4 1 0.2469 0.4977 0.4263 1\n Sr Sr5 1 0.7469 0.0023 0.0737 1\n Sr Sr6 1 0.2531 0.9977 0.5737 1\n Sr Sr7 1 0.7531 0.5023 0.9263 1\n Sn Sn8 1 0.8430 0.4256 0.2500 1\n Sn Sn9 1 0.3430 0.0744 0.2500 1\n Sn Sn10 1 0.6570 0.9256 0.7500 1\n Sn Sn11 1 0.1570 0.5744 0.7500 1\n S S12 1 0.7435 0.5139 0.3669 1\n S S13 1 0.2435 0.9861 0.1331 1\n S S14 1 0.7565 0.0139 0.6331 1\n S S15 1 0.2565 0.4861 0.8669 1\n S S16 1 0.2513 0.4764 0.2500 1\n S S17 1 0.7513 0.0236 0.2500 1\n S S18 1 0.2487 0.9764 0.7500 1\n S S19 1 0.7487 0.5236 0.7500 1\n S S20 1 0.7435 0.5139 0.1331 1\n S S21 1 0.2435 0.9861 0.3669 1\n S S22 1 0.7565 0.0139 0.8669 1\n S S23 1 0.2565 0.4861 0.6331 1\n F F24 1 0.5009 0.7477 0.4998 1\n F F25 1 0.0009 0.7523 0.0002 1\n F F26 1 0.9991 0.2477 0.5002 1\n F F27 1 0.4991 0.2523 0.9998 1\n F F28 1 0.4991 0.2523 0.5002 1\n F F29 1 0.9991 0.2477 0.9998 1\n F F30 1 0.0009 0.7523 0.4998 1\n F F31 1 0.5009 0.7477 0.0002 1\n", "output": "data_image0\n_chemical_formula_structural Sr8Sn4S12F8\n_chemical_formula_sum \"Sr8 Sn4 S12 F8\"\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2469 0.4977 0.0737 1.0000\n Sr Sr2 1.0000 0.3063 0.0023 0.5890 1.0000\n Sr Sr3 1.0000 0.2531 0.9977 0.9263 1.0000\n Sr Sr4 1.0000 0.2017 0.5023 0.4453 1.0000\n Sr Sr5 1.0000 0.7951 0.4977 0.5558 1.0000\n Sr Sr6 1.0000 0.7469 0.0023 0.0737 1.0000\n Sr Sr7 1.0000 0.6904 0.9977 0.4121 1.0000\n Sr Sr8 1.0000 0.7531 0.5023 0.9263 1.0000\n Sn Sn1 1.0000 0.8430 0.4256 0.2500 1.0000\n Sn Sn2 1.0000 0.3430 0.0744 0.2500 1.0000\n Sn Sn3 1.0000 0.6570 0.9256 0.7500 1.0000\n Sn Sn4 1.0000 0.1570 0.5744 0.7500 1.0000\n S S1 1.0000 0.7435 0.5139 0.3669 1.0000\n S S2 1.0000 0.2435 0.9861 0.1331 1.0000\n S S3 1.0000 0.7565 0.0139 0.6331 1.0000\n S S4 1.0000 0.2565 0.4861 0.8669 1.0000\n S S5 1.0000 0.2513 0.4764 0.2500 1.0000\n S S6 1.0000 0.7513 0.0236 0.2500 1.0000\n S S7 1.0000 0.2487 0.9764 0.7500 1.0000\n S S8 1.0000 0.7487 0.5236 0.7500 1.0000\n S S9 1.0000 0.7435 0.5139 0.1331 1.0000\n S S10 1.0000 0.2435 0.9861 0.3669 1.0000\n S S11 1.0000 0.7565 0.0139 0.8669 1.0000\n S S12 1.0000 0.2565 0.4861 0.6331 1.0000\n F F1 1.0000 0.4976 0.7477 0.5008 1.0000\n F F2 1.0000 0.0009 0.7523 0.0002 1.0000\n F F3 1.0000 0.9991 0.2477 0.5002 1.0000\n F F4 1.0000 0.4991 0.2523 0.9998 1.0000\n F F5 1.0000 0.4991 0.2523 0.5002 1.0000\n F F6 1.0000 0.9991 0.2477 0.9998 1.0000\n F F7 1.0000 0.0009 0.7523 0.4998 1.0000\n F F8 1.0000 0.5009 0.7477 0.0002 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bb04d94e-3baa-4c83-8943-2b13d5c37f39", "mp_id": "mp-17770", "action_prompt": "Rotate all surrounding atoms within 3.2236 angstrom of the center atom at index 0 by 204.5648 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsPr(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPr(PO3)4\n_chemical_formula_sum 'Cs2 Pr2 P8 O24'\n_cell_volume 575.7145\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.6702 0.1746 0.3321 1\n Cs Cs1 1 0.3298 0.8254 0.8321 1\n Pr Pr2 1 0.7984 0.6976 0.4956 1\n Pr Pr3 1 0.2016 0.3024 0.9956 1\n P P4 1 0.6455 0.5436 0.8692 1\n P P5 1 0.3545 0.4564 0.3692 1\n P P6 1 0.0602 0.3742 0.6041 1\n P P7 1 0.9398 0.6258 0.1041 1\n P P8 1 0.3065 0.7731 0.4230 1\n P P9 1 0.6935 0.2269 0.9230 1\n P P10 1 0.0838 0.9297 0.2216 1\n P P11 1 0.9162 0.0703 0.7216 1\n O O12 1 0.8477 0.5941 0.2469 1\n O O13 1 0.1523 0.4059 0.7469 1\n O O14 1 0.2097 0.3618 0.4797 1\n O O15 1 0.7903 0.6382 0.9797 1\n O O16 1 0.2750 0.6122 0.3388 1\n O O17 1 0.7250 0.3878 0.8388 1\n O O18 1 0.5399 0.4906 0.4428 1\n O O19 1 0.4601 0.5094 0.9428 1\n O O20 1 0.5074 0.8168 0.4667 1\n O O21 1 0.4926 0.1832 0.9667 1\n O O22 1 0.0451 0.8015 0.0980 1\n O O23 1 0.9549 0.1985 0.5980 1\n O O24 1 0.0746 0.0896 0.8269 1\n O O25 1 0.9254 0.9104 0.3269 1\n O O26 1 0.1426 0.0778 0.1490 1\n O O27 1 0.8574 0.9222 0.6490 1\n O O28 1 0.9233 0.4693 0.5505 1\n O O29 1 0.0767 0.5307 0.0505 1\n O O30 1 0.7271 0.1126 0.7953 1\n O O31 1 0.2729 0.8874 0.2953 1\n O O32 1 0.3406 0.3673 0.2332 1\n O O33 1 0.6594 0.6327 0.7332 1\n O O34 1 0.8448 0.2322 0.0334 1\n O O35 1 0.1552 0.7678 0.5334 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Pr2P8O24\n_chemical_formula_sum \"Cs2 Pr2 P8 O24\"\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.6702 0.1746 0.3321 1.0000\n Cs Cs2 1.0000 0.3298 0.8254 0.8321 1.0000\n Pr Pr1 1.0000 0.7984 0.6976 0.4956 1.0000\n Pr Pr2 1.0000 0.2016 0.3024 0.9956 1.0000\n P P1 1.0000 0.6455 0.5436 0.8692 1.0000\n P P2 1.0000 0.3545 0.4564 0.3692 1.0000\n P P3 1.0000 0.0602 0.3742 0.6041 1.0000\n P P4 1.0000 0.9398 0.6258 0.1041 1.0000\n P P5 1.0000 0.3065 0.7731 0.4230 1.0000\n P P6 1.0000 0.6935 0.2269 0.9230 1.0000\n P P7 1.0000 0.0838 0.9297 0.2216 1.0000\n P P8 1.0000 0.9162 0.0703 0.7216 1.0000\n O O1 1.0000 0.8477 0.5941 0.2469 1.0000\n O O2 1.0000 0.1523 0.4059 0.7469 1.0000\n O O3 1.0000 0.2097 0.3618 0.4797 1.0000\n O O4 1.0000 0.7903 0.6382 0.9797 1.0000\n O O5 1.0000 0.2750 0.6122 0.3388 1.0000\n O O6 1.0000 0.7250 0.3878 0.8388 1.0000\n O O7 1.0000 0.5399 0.4906 0.4428 1.0000\n O O8 1.0000 0.4601 0.5094 0.9428 1.0000\n O O9 1.0000 0.5074 0.8168 0.4667 1.0000\n O O10 1.0000 0.4926 0.1832 0.9667 1.0000\n O O11 1.0000 0.0451 0.8015 0.0980 1.0000\n O O12 1.0000 0.2782 0.1985 0.1807 1.0000\n O O13 1.0000 0.0746 0.0896 0.8269 1.0000\n O O14 1.0000 0.7246 0.9104 0.3712 1.0000\n O O15 1.0000 0.1426 0.0778 0.1490 1.0000\n O O16 1.0000 0.8574 0.9222 0.6490 1.0000\n O O17 1.0000 0.9233 0.4693 0.5505 1.0000\n O O18 1.0000 0.0767 0.5307 0.0505 1.0000\n O O19 1.0000 0.7271 0.1126 0.7953 1.0000\n O O20 1.0000 0.2729 0.8874 0.2953 1.0000\n O O21 1.0000 0.3406 0.3673 0.2332 1.0000\n O O22 1.0000 0.6594 0.6327 0.7332 1.0000\n O O23 1.0000 0.6933 0.2322 0.6564 1.0000\n O O24 1.0000 0.1552 0.7678 0.5334 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b74e8e26-96a2-4435-8b18-9b0fb6308441", "mp_id": "mp-17838", "action_prompt": "Rotate all surrounding atoms within 3.5595 angstrom of the center atom at index 11 by 261.4428 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KTb3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTb3F10\n_chemical_formula_sum 'K2 Tb6 F20'\n_cell_volume 387.7626\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.2500 0.2500 1\n K K1 1 0.7500 0.7500 0.7500 1\n Tb Tb2 1 0.7601 0.7601 0.2399 1\n Tb Tb3 1 0.7601 0.2399 0.2399 1\n Tb Tb4 1 0.2399 0.7601 0.7601 1\n Tb Tb5 1 0.2399 0.7601 0.2399 1\n Tb Tb6 1 0.2399 0.2399 0.7601 1\n Tb Tb7 1 0.7601 0.2399 0.7601 1\n F F8 1 0.8878 0.8879 0.8879 1\n F F9 1 0.6634 0.1122 0.1122 1\n F F10 1 0.1122 0.1121 0.6636 1\n F F11 1 0.1122 0.6636 0.1121 1\n F F12 1 0.8878 0.8879 0.3364 1\n F F13 1 0.8878 0.3364 0.8879 1\n F F14 1 0.3366 0.8878 0.8878 1\n F F15 1 0.1122 0.1121 0.1121 1\n F F16 1 0.5000 0.1678 0.5000 1\n F F17 1 0.1680 0.4999 0.4999 1\n F F18 1 0.5000 0.1678 0.8321 1\n F F19 1 0.8320 0.5001 0.1679 1\n F F20 1 0.1680 0.4999 0.8321 1\n F F21 1 0.5000 0.5000 0.1679 1\n F F22 1 0.8320 0.1679 0.5001 1\n F F23 1 0.5000 0.8322 0.1679 1\n F F24 1 0.5000 0.5000 0.8321 1\n F F25 1 0.1680 0.8321 0.4999 1\n F F26 1 0.8320 0.5001 0.5001 1\n F F27 1 0.5000 0.8322 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural K2Tb6F20\n_chemical_formula_sum \"K2 Tb6 F20\"\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1915 0.3028 0.0916 1.0000\n K K2 1.0000 0.7500 0.7500 0.7500 1.0000\n Tb Tb1 1.0000 0.5258 0.5022 0.0136 1.0000\n Tb Tb2 1.0000 0.7601 0.2399 0.2399 1.0000\n Tb Tb3 1.0000 0.1886 0.8064 0.6212 1.0000\n Tb Tb4 1.0000 0.8133 0.7122 0.3836 1.0000\n Tb Tb5 1.0000 0.2399 0.2399 0.7601 1.0000\n Tb Tb6 1.0000 0.7601 0.2399 0.7601 1.0000\n F F1 1.0000 0.5781 0.6700 0.5416 1.0000\n F F2 1.0000 0.6634 0.1122 0.1122 1.0000\n F F3 1.0000 0.1122 0.1121 0.6636 1.0000\n F F4 1.0000 0.1122 0.6636 0.1121 1.0000\n F F5 1.0000 0.2402 0.5701 0.2898 1.0000\n F F6 1.0000 0.8878 0.3364 0.8879 1.0000\n F F7 1.0000 0.8828 0.8924 0.8739 1.0000\n F F8 1.0000 0.1122 0.1121 0.1121 1.0000\n F F9 1.0000 0.5000 0.1678 0.5000 1.0000\n F F10 1.0000 0.7427 0.5807 0.2578 1.0000\n F F11 1.0000 0.5000 0.1678 0.8321 1.0000\n F F12 1.0000 0.7744 0.2526 0.9103 1.0000\n F F13 1.0000 0.3439 0.6408 0.4095 1.0000\n F F14 1.0000 0.9579 0.3866 0.5082 1.0000\n F F15 1.0000 0.8320 0.1679 0.5001 1.0000\n F F16 1.0000 0.5000 0.8322 0.1679 1.0000\n F F17 1.0000 0.1604 0.5068 0.8116 1.0000\n F F18 1.0000 0.1680 0.8321 0.4999 1.0000\n F F19 1.0000 0.3756 0.3127 0.0620 1.0000\n F F20 1.0000 0.5000 0.8322 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "be08ba76-d6cd-45da-a88c-5b5908def697", "mp_id": "mp-17861", "action_prompt": "Rotate all surrounding atoms within 3.1622 angstrom of the center atom at index 11 by 124.0774 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tm3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3Sb\n_chemical_formula_sum 'Tm24 Sb8'\n_cell_volume 902.5701\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.2667 0.4242 0.5356 1\n Tm Tm1 1 0.7667 0.4644 0.9242 1\n Tm Tm2 1 0.7667 0.0356 0.5758 1\n Tm Tm3 1 0.2667 0.0758 0.9644 1\n Tm Tm4 1 0.7333 0.5758 0.4644 1\n Tm Tm5 1 0.2333 0.5356 0.0758 1\n Tm Tm6 1 0.2333 0.9644 0.4242 1\n Tm Tm7 1 0.7333 0.9242 0.0356 1\n Tm Tm8 1 0.9628 0.3952 0.2812 1\n Tm Tm9 1 0.4628 0.7188 0.8952 1\n Tm Tm10 1 0.4628 0.7812 0.6048 1\n Tm Tm11 1 0.9628 0.1048 0.2188 1\n Tm Tm12 1 0.0372 0.6048 0.7188 1\n Tm Tm13 1 0.5372 0.2812 0.1048 1\n Tm Tm14 1 0.5372 0.2188 0.3952 1\n Tm Tm15 1 0.0372 0.8952 0.7812 1\n Tm Tm16 1 0.7876 0.1668 0.8587 1\n Tm Tm17 1 0.2876 0.1413 0.6668 1\n Tm Tm18 1 0.2876 0.3587 0.8332 1\n Tm Tm19 1 0.7876 0.3332 0.6413 1\n Tm Tm20 1 0.2124 0.8332 0.1413 1\n Tm Tm21 1 0.7124 0.8587 0.3332 1\n Tm Tm22 1 0.7124 0.6413 0.1668 1\n Tm Tm23 1 0.2124 0.6668 0.3587 1\n Sb Sb24 1 0.0407 0.2929 0.0505 1\n Sb Sb25 1 0.5407 0.9494 0.7929 1\n Sb Sb26 1 0.5407 0.5505 0.7071 1\n Sb Sb27 1 0.0407 0.2071 0.4494 1\n Sb Sb28 1 0.9593 0.7071 0.9495 1\n Sb Sb29 1 0.4593 0.0506 0.2071 1\n Sb Sb30 1 0.4593 0.4495 0.2929 1\n Sb Sb31 1 0.9593 0.7929 0.5506 1\n", "output": "data_image0\n_chemical_formula_structural Tm24Sb8\n_chemical_formula_sum \"Tm24 Sb8\"\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.2667 0.4242 0.5356 1.0000\n Tm Tm2 1.0000 0.7667 0.4644 0.9242 1.0000\n Tm Tm3 1.0000 0.7667 0.0356 0.5758 1.0000\n Tm Tm4 1.0000 0.2667 0.0758 0.9644 1.0000\n Tm Tm5 1.0000 0.7333 0.5758 0.4644 1.0000\n Tm Tm6 1.0000 0.2333 0.5356 0.0758 1.0000\n Tm Tm7 1.0000 0.2333 0.9644 0.4242 1.0000\n Tm Tm8 1.0000 0.7333 0.9242 0.0356 1.0000\n Tm Tm9 1.0000 0.9628 0.3952 0.2812 1.0000\n Tm Tm10 1.0000 0.4628 0.7188 0.8952 1.0000\n Tm Tm11 1.0000 0.4628 0.7812 0.6048 1.0000\n Tm Tm12 1.0000 0.9628 0.1048 0.2188 1.0000\n Tm Tm13 1.0000 0.0372 0.6048 0.7188 1.0000\n Tm Tm14 1.0000 0.5372 0.2812 0.1048 1.0000\n Tm Tm15 1.0000 0.5372 0.2188 0.3952 1.0000\n Tm Tm16 1.0000 0.0372 0.8952 0.7812 1.0000\n Tm Tm17 1.0000 0.7876 0.1668 0.8587 1.0000\n Tm Tm18 1.0000 0.2876 0.1413 0.6668 1.0000\n Tm Tm19 1.0000 0.2876 0.3587 0.8332 1.0000\n Tm Tm20 1.0000 0.7876 0.3332 0.6413 1.0000\n Tm Tm21 1.0000 0.2124 0.8332 0.1413 1.0000\n Tm Tm22 1.0000 0.7124 0.8587 0.3332 1.0000\n Tm Tm23 1.0000 0.7124 0.6413 0.1668 1.0000\n Tm Tm24 1.0000 0.2124 0.6668 0.3587 1.0000\n Sb Sb1 1.0000 0.2011 0.2929 0.6957 1.0000\n Sb Sb2 1.0000 0.5407 0.9494 0.7929 1.0000\n Sb Sb3 1.0000 0.5407 0.5505 0.7071 1.0000\n Sb Sb4 1.0000 0.8607 0.2071 0.4722 1.0000\n Sb Sb5 1.0000 0.9593 0.7071 0.9495 1.0000\n Sb Sb6 1.0000 0.2254 0.0506 0.4343 1.0000\n Sb Sb7 1.0000 0.4593 0.4495 0.2929 1.0000\n Sb Sb8 1.0000 0.9593 0.7929 0.5506 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ac8e9624-dad5-4f28-91bd-c018d79e4bb7", "mp_id": "mp-18469", "action_prompt": "Rotate all surrounding atoms within 2.8791 angstrom of the center atom at index 35 by 58.5005 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrMgP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgP2O7\n_chemical_formula_sum 'Sr4 Mg4 P8 O28'\n_cell_volume 583.3164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1643 0.5097 0.7779 1\n Sr Sr1 1 0.6643 0.4903 0.7221 1\n Sr Sr2 1 0.8357 0.4903 0.2221 1\n Sr Sr3 1 0.3357 0.5097 0.2779 1\n Mg Mg4 1 0.3495 0.2148 0.6073 1\n Mg Mg5 1 0.1505 0.2148 0.1073 1\n Mg Mg6 1 0.6505 0.7852 0.3927 1\n Mg Mg7 1 0.8495 0.7852 0.8927 1\n P P8 1 0.9655 0.0758 0.6698 1\n P P9 1 0.2016 0.8326 0.9790 1\n P P10 1 0.5345 0.0758 0.1698 1\n P P11 1 0.0345 0.9242 0.3302 1\n P P12 1 0.7984 0.1674 0.0210 1\n P P13 1 0.2984 0.8326 0.4790 1\n P P14 1 0.7016 0.1674 0.5210 1\n P P15 1 0.4655 0.9242 0.8302 1\n O O16 1 0.0956 0.7695 0.9005 1\n O O17 1 0.5956 0.2305 0.5995 1\n O O18 1 0.9044 0.2305 0.0995 1\n O O19 1 0.4044 0.7695 0.4005 1\n O O20 1 0.1701 0.1155 0.9774 1\n O O21 1 0.6701 0.8845 0.5226 1\n O O22 1 0.8299 0.8845 0.0226 1\n O O23 1 0.3299 0.1155 0.4774 1\n O O24 1 0.1953 0.6060 0.0858 1\n O O25 1 0.6953 0.3940 0.4142 1\n O O26 1 0.8047 0.3940 0.9142 1\n O O27 1 0.3047 0.6060 0.5858 1\n O O28 1 0.3846 0.1895 0.7623 1\n O O29 1 0.8846 0.8105 0.7377 1\n O O30 1 0.6154 0.8105 0.2377 1\n O O31 1 0.1154 0.1895 0.2623 1\n O O32 1 0.1143 0.8242 0.4437 1\n O O33 1 0.6143 0.1758 0.0563 1\n O O34 1 0.8857 0.1758 0.5563 1\n O O35 1 0.3857 0.8242 0.9437 1\n O O36 1 0.8595 0.9756 0.3453 1\n O O37 1 0.3595 0.0244 0.1547 1\n O O38 1 0.1405 0.0244 0.6547 1\n O O39 1 0.6405 0.9756 0.8453 1\n O O40 1 0.0612 0.7067 0.2859 1\n O O41 1 0.5612 0.2933 0.2141 1\n O O42 1 0.9388 0.2933 0.7141 1\n O O43 1 0.4388 0.7067 0.7859 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Mg4P8O28\n_chemical_formula_sum \"Sr4 Mg4 P8 O28\"\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1643 0.5097 0.7779 1.0000\n Sr Sr2 1.0000 0.6643 0.4903 0.7221 1.0000\n Sr Sr3 1.0000 0.8357 0.4903 0.2221 1.0000\n Sr Sr4 1.0000 0.3357 0.5097 0.2779 1.0000\n Mg Mg1 1.0000 0.3495 0.2148 0.6073 1.0000\n Mg Mg2 1.0000 0.1505 0.2148 0.1073 1.0000\n Mg Mg3 1.0000 0.6505 0.7852 0.3927 1.0000\n Mg Mg4 1.0000 0.8495 0.7852 0.8927 1.0000\n P P1 1.0000 0.9655 0.0758 0.6698 1.0000\n P P2 1.0000 0.3128 0.0574 0.9790 1.0000\n P P3 1.0000 0.5345 0.0758 0.1698 1.0000\n P P4 1.0000 0.0345 0.9242 0.3302 1.0000\n P P5 1.0000 0.7984 0.1674 0.0210 1.0000\n P P6 1.0000 0.2984 0.8326 0.4790 1.0000\n P P7 1.0000 0.7016 0.1674 0.5210 1.0000\n P P8 1.0000 0.4220 0.8227 0.8302 1.0000\n O O1 1.0000 0.1815 0.2018 0.9005 1.0000\n O O2 1.0000 0.5956 0.2305 0.5995 1.0000\n O O3 1.0000 0.9044 0.2305 0.0995 1.0000\n O O4 1.0000 0.4044 0.7695 0.4005 1.0000\n O O5 1.0000 0.9039 0.7255 0.9774 1.0000\n O O6 1.0000 0.6701 0.8845 0.5226 1.0000\n O O7 1.0000 0.8299 0.8845 0.0226 1.0000\n O O8 1.0000 0.3299 0.1155 0.4774 1.0000\n O O9 1.0000 0.7135 0.3605 0.0858 1.0000\n O O10 1.0000 0.6953 0.3940 0.4142 1.0000\n O O11 1.0000 0.8047 0.3940 0.9142 1.0000\n O O12 1.0000 0.3047 0.6060 0.5858 1.0000\n O O13 1.0000 0.9427 0.5780 0.7623 1.0000\n O O14 1.0000 0.8846 0.8105 0.7377 1.0000\n O O15 1.0000 0.6154 0.8105 0.2377 1.0000\n O O16 1.0000 0.1154 0.1895 0.2623 1.0000\n O O17 1.0000 0.1143 0.8242 0.4437 1.0000\n O O18 1.0000 0.6143 0.1758 0.0563 1.0000\n O O19 1.0000 0.8857 0.1758 0.5563 1.0000\n O O20 1.0000 0.3857 0.8242 0.9437 1.0000\n O O21 1.0000 0.8595 0.9756 0.3453 1.0000\n O O22 1.0000 0.3595 0.0244 0.1547 1.0000\n O O23 1.0000 0.1405 0.0244 0.6547 1.0000\n O O24 1.0000 0.5495 0.6096 0.8453 1.0000\n O O25 1.0000 0.0612 0.7067 0.2859 1.0000\n O O26 1.0000 0.5612 0.2933 0.2141 1.0000\n O O27 1.0000 0.9388 0.2933 0.7141 1.0000\n O O28 1.0000 0.2659 0.7651 0.7859 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "829fe0ae-13fb-46e9-a378-6de167f59b12", "mp_id": "mp-18525", "action_prompt": "Rotate all surrounding atoms within 3.5562 angstrom of the center atom at index 6 by 305.2491 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TbMn2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMn2O5\n_chemical_formula_sum 'Tb4 Mn8 O20'\n_cell_volume 350.9676\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.3625 0.6714 1\n Tb Tb1 1 0.0000 0.6375 0.3286 1\n Tb Tb2 1 0.0000 0.8625 0.8286 1\n Tb Tb3 1 0.0000 0.1375 0.1714 1\n Mn Mn4 1 0.5000 0.0884 0.8495 1\n Mn Mn5 1 0.5000 0.9116 0.1505 1\n Mn Mn6 1 0.5000 0.5884 0.6505 1\n Mn Mn7 1 0.5000 0.4116 0.3495 1\n Mn Mn8 1 0.2545 0.5000 -0.0000 1\n Mn Mn9 1 0.7455 -0.0000 0.5000 1\n Mn Mn10 1 0.7455 0.5000 -0.0000 1\n Mn Mn11 1 0.2545 -0.0000 0.5000 1\n O O12 1 0.2445 0.8953 0.2936 1\n O O13 1 0.2445 0.1047 0.7064 1\n O O14 1 0.7555 0.3953 0.2064 1\n O O15 1 0.7555 0.6047 0.7936 1\n O O16 1 0.7555 0.1047 0.7064 1\n O O17 1 0.7555 0.8953 0.2936 1\n O O18 1 0.2445 0.6047 0.7936 1\n O O19 1 0.2445 0.3953 0.2064 1\n O O20 1 0.5000 0.3467 0.9339 1\n O O21 1 0.5000 0.6533 0.0661 1\n O O22 1 0.5000 0.8467 0.5661 1\n O O23 1 0.5000 0.1533 0.4339 1\n O O24 1 0.2724 -0.0000 -0.0000 1\n O O25 1 0.7276 0.5000 0.5000 1\n O O26 1 0.7276 -0.0000 -0.0000 1\n O O27 1 0.2724 0.5000 0.5000 1\n O O28 1 0.0000 0.1627 0.4444 1\n O O29 1 0.0000 0.8373 0.5556 1\n O O30 1 0.0000 0.6627 0.0556 1\n O O31 1 0.0000 0.3373 0.9444 1\n", "output": "data_image0\n_chemical_formula_structural Tb4Mn8O20\n_chemical_formula_sum \"Tb4 Mn8 O20\"\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.1859 0.3625 0.3893 1.0000\n Tb Tb2 1.0000 0.0000 0.6375 0.3286 1.0000\n Tb Tb3 1.0000 0.0000 0.8625 0.8286 1.0000\n Tb Tb4 1.0000 0.0000 0.1375 0.1714 1.0000\n Mn Mn1 1.0000 0.5000 0.0884 0.8495 1.0000\n Mn Mn2 1.0000 0.5000 0.9116 0.1505 1.0000\n Mn Mn3 1.0000 0.5000 0.5884 0.6505 1.0000\n Mn Mn4 1.0000 0.8673 0.4116 0.4768 1.0000\n Mn Mn5 1.0000 0.1521 0.5000 0.1409 1.0000\n Mn Mn6 1.0000 0.8253 0.0000 0.6978 1.0000\n Mn Mn7 1.0000 0.4354 0.5000 0.4092 1.0000\n Mn Mn8 1.0000 0.5420 0.0000 0.4295 1.0000\n O O1 1.0000 0.2445 0.8953 0.2936 1.0000\n O O2 1.0000 0.2445 0.1047 0.7064 1.0000\n O O3 1.0000 0.7555 0.3953 0.2064 1.0000\n O O4 1.0000 0.4728 0.6047 0.8728 1.0000\n O O5 1.0000 0.7555 0.1047 0.7064 1.0000\n O O6 1.0000 0.7555 0.8953 0.2936 1.0000\n O O7 1.0000 0.1779 0.6047 0.5934 1.0000\n O O8 1.0000 0.2445 0.3953 0.2064 1.0000\n O O9 1.0000 0.1542 0.3467 0.8141 1.0000\n O O10 1.0000 0.5000 0.6533 0.0661 1.0000\n O O11 1.0000 0.6030 0.8467 0.6018 1.0000\n O O12 1.0000 0.5000 0.1533 0.4339 1.0000\n O O13 1.0000 0.2724 0.0000 0.0000 1.0000\n O O14 1.0000 0.8150 0.5000 0.6880 1.0000\n O O15 1.0000 0.7276 0.0000 0.0000 1.0000\n O O16 1.0000 0.5523 0.5000 0.4393 1.0000\n O O17 1.0000 0.0000 0.1627 0.4444 1.0000\n O O18 1.0000 0.3272 0.8373 0.3224 1.0000\n O O19 1.0000 0.0000 0.6627 0.0556 1.0000\n O O20 1.0000 0.0000 0.3373 0.9444 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4273fbde-a144-45d1-9422-2a3438a047a8", "mp_id": "mp-18612", "action_prompt": "Rotate all surrounding atoms within 2.7950 angstrom of the center atom at index 15 by 208.3770 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2MoS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MoS4\n_chemical_formula_sum 'Rb8 Mo4 S16'\n_cell_volume 864.0736\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.4618 0.3320 1\n Rb Rb1 1 0.2500 0.3457 0.1052 1\n Rb Rb2 1 0.7500 0.6543 0.8948 1\n Rb Rb3 1 0.2500 0.8457 0.3948 1\n Rb Rb4 1 0.2500 0.0382 0.8320 1\n Rb Rb5 1 0.7500 0.9618 0.1680 1\n Rb Rb6 1 0.7500 0.1543 0.6052 1\n Rb Rb7 1 0.2500 0.5382 0.6680 1\n Mo Mo8 1 0.7500 0.7456 0.5734 1\n Mo Mo9 1 0.2500 0.2544 0.4266 1\n Mo Mo10 1 0.7500 0.2456 0.9266 1\n Mo Mo11 1 0.2500 0.7544 0.0734 1\n S S12 1 0.5003 0.1606 0.3556 1\n S S13 1 0.9997 0.1606 0.3556 1\n S S14 1 0.4997 0.8394 0.6444 1\n S S15 1 0.5003 0.6606 0.1444 1\n S S16 1 0.2500 0.9755 0.1053 1\n S S17 1 0.7500 0.0245 0.8947 1\n S S18 1 0.2500 0.4755 0.3947 1\n S S19 1 0.7500 0.5245 0.6053 1\n S S20 1 0.2500 0.7132 0.9018 1\n S S21 1 0.7500 0.2868 0.0982 1\n S S22 1 0.2500 0.2132 0.5982 1\n S S23 1 0.0003 0.8394 0.6444 1\n S S24 1 0.9997 0.6606 0.1444 1\n S S25 1 0.4997 0.3394 0.8556 1\n S S26 1 0.7500 0.7868 0.4018 1\n S S27 1 0.0003 0.3394 0.8556 1\n", "output": "data_image0\n_chemical_formula_structural Rb8Mo4S16\n_chemical_formula_sum \"Rb8 Mo4 S16\"\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.4618 0.3320 1.0000\n Rb Rb2 1.0000 0.2500 0.3457 0.1052 1.0000\n Rb Rb3 1.0000 0.7500 0.6543 0.8948 1.0000\n Rb Rb4 1.0000 0.2500 0.8457 0.3948 1.0000\n Rb Rb5 1.0000 0.2500 0.0382 0.8320 1.0000\n Rb Rb6 1.0000 0.7500 0.9618 0.1680 1.0000\n Rb Rb7 1.0000 0.7500 0.1543 0.6052 1.0000\n Rb Rb8 1.0000 0.2500 0.5382 0.6680 1.0000\n Mo Mo1 1.0000 0.7500 0.7456 0.5734 1.0000\n Mo Mo2 1.0000 0.2500 0.2544 0.4266 1.0000\n Mo Mo3 1.0000 0.7500 0.2456 0.9266 1.0000\n Mo Mo4 1.0000 0.7821 0.6642 0.0734 1.0000\n S S1 1.0000 0.5003 0.1606 0.3556 1.0000\n S S2 1.0000 0.9997 0.1606 0.3556 1.0000\n S S3 1.0000 0.4997 0.8394 0.6444 1.0000\n S S4 1.0000 0.5003 0.6606 0.1444 1.0000\n S S5 1.0000 0.2500 0.9755 0.1053 1.0000\n S S6 1.0000 0.7500 0.0245 0.8947 1.0000\n S S7 1.0000 0.2500 0.4755 0.3947 1.0000\n S S8 1.0000 0.7500 0.5245 0.6053 1.0000\n S S9 1.0000 0.2500 0.7132 0.9018 1.0000\n S S10 1.0000 0.7500 0.2868 0.0982 1.0000\n S S11 1.0000 0.2500 0.2132 0.5982 1.0000\n S S12 1.0000 0.0003 0.8394 0.6444 1.0000\n S S13 1.0000 0.9997 0.6606 0.1444 1.0000\n S S14 1.0000 0.4997 0.3394 0.8556 1.0000\n S S15 1.0000 0.7500 0.7868 0.4018 1.0000\n S S16 1.0000 0.0003 0.3394 0.8556 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0a2da06e-35f1-415b-8115-c7ad1e0b4757", "mp_id": "mp-18701", "action_prompt": "Rotate all surrounding atoms within 2.9195 angstrom of the center atom at index 13 by 152.4236 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3YRu2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3YRu2O9\n_chemical_formula_sum 'Ba6 Y2 Ru4 O18'\n_cell_volume 449.9883\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.5946 1\n Ba Ba1 1 0.6667 0.3333 0.0946 1\n Ba Ba2 1 0.6667 0.3333 0.4054 1\n Ba Ba3 1 0.3333 0.6667 0.9054 1\n Ba Ba4 1 0.0000 0.0000 0.7500 1\n Ba Ba5 1 0.0000 0.0000 0.2500 1\n Y Y6 1 0.0000 0.0000 0.0000 1\n Y Y7 1 0.0000 0.0000 0.5000 1\n Ru Ru8 1 0.6667 0.3333 0.6644 1\n Ru Ru9 1 0.3333 0.6667 0.1644 1\n Ru Ru10 1 0.6667 0.3333 0.8356 1\n Ru Ru11 1 0.3333 0.6667 0.3356 1\n O O12 1 0.1762 0.8238 0.0883 1\n O O13 1 0.1762 0.3525 0.0883 1\n O O14 1 0.6475 0.8238 0.0883 1\n O O15 1 0.3525 0.1762 0.5883 1\n O O16 1 0.8238 0.6475 0.9117 1\n O O17 1 0.8238 0.1762 0.5883 1\n O O18 1 0.8238 0.6475 0.5883 1\n O O19 1 0.1762 0.8238 0.4117 1\n O O20 1 0.6475 0.8238 0.4117 1\n O O21 1 0.3525 0.1762 0.9117 1\n O O22 1 0.8238 0.1762 0.9117 1\n O O23 1 0.1762 0.3525 0.4117 1\n O O24 1 0.4901 0.9802 0.2500 1\n O O25 1 0.5099 0.4901 0.7500 1\n O O26 1 0.9802 0.4901 0.7500 1\n O O27 1 0.0198 0.5099 0.2500 1\n O O28 1 0.4901 0.5099 0.2500 1\n O O29 1 0.5099 0.0198 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ba6Y2Ru4O18\n_chemical_formula_sum \"Ba6 Y2 Ru4 O18\"\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.5946 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.0946 1.0000\n Ba Ba3 1.0000 0.6667 0.3333 0.4054 1.0000\n Ba Ba4 1.0000 0.3333 0.6667 0.9054 1.0000\n Ba Ba5 1.0000 0.0000 0.0000 0.7500 1.0000\n Ba Ba6 1.0000 0.0000 0.0000 0.2500 1.0000\n Y Y1 1.0000 0.4737 0.6649 0.0000 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru1 1.0000 0.6667 0.3333 0.6644 1.0000\n Ru Ru2 1.0000 0.9110 0.0739 0.1644 1.0000\n Ru Ru3 1.0000 0.6667 0.3333 0.8356 1.0000\n Ru Ru4 1.0000 0.3333 0.6667 0.3356 1.0000\n O O1 1.0000 0.9243 0.8087 0.0883 1.0000\n O O2 1.0000 0.1762 0.3525 0.0883 1.0000\n O O3 1.0000 0.6325 0.0606 0.0883 1.0000\n O O4 1.0000 0.3525 0.1762 0.5883 1.0000\n O O5 1.0000 0.8238 0.6475 0.9117 1.0000\n O O6 1.0000 0.8238 0.1762 0.5883 1.0000\n O O7 1.0000 0.8238 0.6475 0.5883 1.0000\n O O8 1.0000 0.1762 0.8238 0.4117 1.0000\n O O9 1.0000 0.6475 0.8238 0.4117 1.0000\n O O10 1.0000 0.3525 0.1762 0.9117 1.0000\n O O11 1.0000 0.8238 0.1762 0.9117 1.0000\n O O12 1.0000 0.1762 0.3525 0.4117 1.0000\n O O13 1.0000 0.4901 0.9802 0.2500 1.0000\n O O14 1.0000 0.5099 0.4901 0.7500 1.0000\n O O15 1.0000 0.9802 0.4901 0.7500 1.0000\n O O16 1.0000 0.1889 0.0872 0.2500 1.0000\n O O17 1.0000 0.8977 0.3386 0.2500 1.0000\n O O18 1.0000 0.5099 0.0198 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d150a406-e9c4-41af-b6a3-e6207fb6aaeb", "mp_id": "mp-18713", "action_prompt": "Rotate all surrounding atoms within 3.7953 angstrom of the center atom at index 20 by 254.3042 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2Li(CuO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Li(CuO2)3\n_chemical_formula_sum 'Ba4 Li2 Cu6 O12'\n_cell_volume 343.0894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Ba Ba1 1 0.2500 0.2500 0.2500 1\n Ba Ba2 1 0.2302 0.7698 0.2302 1\n Ba Ba3 1 0.7698 0.2302 0.7698 1\n Li Li4 1 0.6658 0.6658 0.3342 1\n Li Li5 1 0.3342 0.3342 0.6658 1\n Cu Cu6 1 0.9959 0.3101 0.0041 1\n Cu Cu7 1 0.6899 0.0041 0.3101 1\n Cu Cu8 1 0.0041 0.6899 0.9959 1\n Cu Cu9 1 0.3101 0.9959 0.6899 1\n Cu Cu10 1 0.6791 0.3209 0.3209 1\n Cu Cu11 1 0.3209 0.6791 0.6791 1\n O O12 1 0.8972 0.2952 0.3227 1\n O O13 1 0.4848 0.3227 0.2952 1\n O O14 1 0.6773 0.5152 0.1028 1\n O O15 1 0.7048 0.1028 0.5152 1\n O O16 1 0.1028 0.7048 0.6773 1\n O O17 1 0.5152 0.6773 0.7048 1\n O O18 1 0.9216 0.6937 0.3063 1\n O O19 1 0.0784 0.3063 0.6937 1\n O O20 1 0.3227 0.4848 0.8972 1\n O O21 1 0.2952 0.8972 0.4848 1\n O O22 1 0.6937 0.9216 0.0784 1\n O O23 1 0.3063 0.0784 0.9216 1\n", "output": "data_image0\n_chemical_formula_structural Ba4Li2Cu6O12\n_chemical_formula_sum \"Ba4 Li2 Cu6 O12\"\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ba Ba2 1.0000 0.2355 0.8079 0.2500 1.0000\n Ba Ba3 1.0000 0.6689 0.0770 0.2302 1.0000\n Ba Ba4 1.0000 0.2199 0.8921 0.7698 1.0000\n Li Li1 1.0000 0.6658 0.6658 0.3342 1.0000\n Li Li2 1.0000 0.6841 0.2570 0.6658 1.0000\n Cu Cu1 1.0000 0.9959 0.3101 0.0041 1.0000\n Cu Cu2 1.0000 0.6899 0.0041 0.3101 1.0000\n Cu Cu3 1.0000 0.3616 0.2141 0.9959 1.0000\n Cu Cu4 1.0000 0.3101 0.9959 0.6899 1.0000\n Cu Cu5 1.0000 0.6032 0.5162 0.3209 1.0000\n Cu Cu6 1.0000 0.2856 0.4529 0.6791 1.0000\n O O1 1.0000 0.8972 0.2952 0.3227 1.0000\n O O2 1.0000 0.8444 0.2201 0.2952 1.0000\n O O3 1.0000 0.6773 0.5152 0.1028 1.0000\n O O4 1.0000 0.6614 0.5523 0.5152 1.0000\n O O5 1.0000 0.5057 0.1526 0.6773 1.0000\n O O6 1.0000 0.0444 0.7490 0.7048 1.0000\n O O7 1.0000 0.9048 0.0789 0.3063 1.0000\n O O8 1.0000 0.0784 0.3063 0.6937 1.0000\n O O9 1.0000 0.3227 0.4848 0.8972 1.0000\n O O10 1.0000 0.2274 0.4168 0.4848 1.0000\n O O11 1.0000 0.6937 0.9216 0.0784 1.0000\n O O12 1.0000 0.7944 0.2345 0.9216 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e6346995-7c47-4b5f-a342-9a14163a500f", "mp_id": "mp-18817", "action_prompt": "Rotate all surrounding atoms within 3.0220 angstrom of the center atom at index 6 by 75.2855 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO4\n_chemical_formula_sum 'Ni2 Se2 O8'\n_cell_volume 138.7849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 -0.0000 -0.0000 1\n Ni Ni1 1 0.0000 -0.0000 0.5000 1\n Se Se2 1 0.3513 0.6487 0.7500 1\n Se Se3 1 0.6487 0.3513 0.2500 1\n O O4 1 0.2278 0.2752 0.7500 1\n O O5 1 0.7722 0.7248 0.2500 1\n O O6 1 0.2752 0.2278 0.2500 1\n O O7 1 0.7248 0.7722 0.7500 1\n O O8 1 0.2449 0.7551 0.9707 1\n O O9 1 0.7551 0.2449 0.4707 1\n O O10 1 0.2449 0.7551 0.5293 1\n O O11 1 0.7551 0.2449 0.0293 1\n", "output": "data_image0\n_chemical_formula_structural Ni2Se2O8\n_chemical_formula_sum \"Ni2 Se2 O8\"\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.1951 0.5063 0.0281 1.0000\n Ni Ni2 1.0000 0.9359 0.8336 0.1551 1.0000\n Se Se1 1.0000 0.3513 0.6487 0.7500 1.0000\n Se Se2 1.0000 0.6132 0.2592 0.3359 1.0000\n O O1 1.0000 0.2278 0.2752 0.7500 1.0000\n O O2 1.0000 0.6293 0.3540 0.5956 1.0000\n O O3 1.0000 0.2752 0.2278 0.2500 1.0000\n O O4 1.0000 0.7248 0.7722 0.7500 1.0000\n O O5 1.0000 0.7196 0.3920 0.7997 1.0000\n O O6 1.0000 0.6357 0.9351 0.3180 1.0000\n O O7 1.0000 0.9485 0.9860 0.6876 1.0000\n O O8 1.0000 0.8646 0.5291 0.2058 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "979d1145-2cc1-43d2-a886-85456b8cafbf", "mp_id": "mp-18833", "action_prompt": "Rotate all surrounding atoms within 2.6033 angstrom of the center atom at index 12 by 231.9981 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Cr2O8\n_chemical_formula_sum 'Sr3 Cr2 O8'\n_cell_volume 180.3158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7968 0.7968 0.7968 1\n Sr Sr1 1 0.2032 0.2032 0.2032 1\n Sr Sr2 1 -0.0000 -0.0000 -0.0000 1\n Cr Cr3 1 0.5939 0.5939 0.5939 1\n Cr Cr4 1 0.4061 0.4061 0.4061 1\n O O5 1 0.2691 0.2691 0.7673 1\n O O6 1 0.2691 0.7673 0.2691 1\n O O7 1 0.7673 0.2691 0.2691 1\n O O8 1 0.2327 0.7309 0.7309 1\n O O9 1 0.7309 0.7309 0.2327 1\n O O10 1 0.3227 0.3227 0.3228 1\n O O11 1 0.7309 0.2327 0.7309 1\n O O12 1 0.6772 0.6772 0.6772 1\n", "output": "data_image0\n_chemical_formula_structural Sr3Cr2O8\n_chemical_formula_sum \"Sr3 Cr2 O8\"\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0762 0.4562 0.7510 1.0000\n Sr Sr2 1.0000 0.2032 0.2032 0.2032 1.0000\n Sr Sr3 1.0000 1.0000 1.0000 1.0000 1.0000\n Cr Cr1 1.0000 0.3993 0.8312 0.6259 1.0000\n Cr Cr2 1.0000 0.4061 0.4061 0.4061 1.0000\n O O1 1.0000 0.2691 0.2691 0.7673 1.0000\n O O2 1.0000 0.2691 0.7673 0.2691 1.0000\n O O3 1.0000 0.7673 0.2691 0.2691 1.0000\n O O4 1.0000 0.2327 0.7309 0.7309 1.0000\n O O5 1.0000 0.7309 0.7309 0.2327 1.0000\n O O6 1.0000 0.3227 0.3227 0.3228 1.0000\n O O7 1.0000 0.7309 0.2327 0.7309 1.0000\n O O8 1.0000 0.6772 0.6772 0.6772 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b5ebabd4-b3ca-449e-a4a2-585f217dacca", "mp_id": "mp-18848", "action_prompt": "Rotate all surrounding atoms within 3.1813 angstrom of the center atom at index 5 by 269.3170 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.4102\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2427 0.7573 0.2427 1\n O O5 1 0.2427 0.7573 0.7573 1\n O O6 1 0.7573 0.2427 0.2427 1\n O O7 1 0.7573 0.7573 0.2427 1\n O O8 1 0.7573 0.2427 0.7573 1\n O O9 1 0.2427 0.2427 0.7573 1\n", "output": "data_image0\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum \"Sr2 Mg1 W1 O6\"\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.4397 0.9516 0.1451 1.0000\n Sr Sr2 1.0000 0.9665 0.8748 0.3757 1.0000\n Mg Mg1 1.0000 0.2031 0.4132 0.7604 1.0000\n W W1 1.0000 0.7299 0.3363 0.9910 1.0000\n O O1 1.0000 0.8043 0.4787 0.0786 1.0000\n O O2 1.0000 0.2427 0.7573 0.7573 1.0000\n O O3 1.0000 0.7573 0.2427 0.2427 1.0000\n O O4 1.0000 0.0082 0.6888 0.4483 1.0000\n O O5 1.0000 0.6020 0.3477 0.4422 1.0000\n O O6 1.0000 0.3980 0.1376 0.0725 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c9a9ac3d-cbb8-4f89-9b1d-a1743c705018", "mp_id": "mp-18996", "action_prompt": "Rotate all surrounding atoms within 2.0663 angstrom of the center atom at index 17 by 162.2907 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlV3O8\n_chemical_formula_sum 'Tl2 V6 O16'\n_cell_volume 325.6037\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0254 0.0616 1\n Tl Tl1 1 0.7500 0.9746 0.9384 1\n V V2 1 0.9462 0.4439 0.3150 1\n V V3 1 0.4462 0.5561 0.6850 1\n V V4 1 0.2500 0.0730 0.5745 1\n V V5 1 0.7500 0.9270 0.4255 1\n V V6 1 0.0538 0.5561 0.6850 1\n V V7 1 0.5538 0.4439 0.3150 1\n O O8 1 0.4004 0.8807 0.7309 1\n O O9 1 0.5996 0.1193 0.2691 1\n O O10 1 0.0996 0.8807 0.7309 1\n O O11 1 0.9346 0.4211 0.8344 1\n O O12 1 0.7500 0.1190 0.5751 1\n O O13 1 0.2500 0.8810 0.4249 1\n O O14 1 0.5875 0.6827 0.4943 1\n O O15 1 0.4125 0.3173 0.5057 1\n O O16 1 0.0875 0.3173 0.5057 1\n O O17 1 0.9125 0.6827 0.4943 1\n O O18 1 0.0654 0.5789 0.1656 1\n O O19 1 0.2500 0.4108 0.7564 1\n O O20 1 0.5654 0.4211 0.8344 1\n O O21 1 0.9004 0.1193 0.2691 1\n O O22 1 0.4346 0.5789 0.1656 1\n O O23 1 0.7500 0.5892 0.2436 1\n", "output": "data_image0\n_chemical_formula_structural Tl2V6O16\n_chemical_formula_sum \"Tl2 V6 O16\"\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0254 0.0616 1.0000\n Tl Tl2 1.0000 0.7500 0.9746 0.9384 1.0000\n V V1 1.0000 0.9462 0.0059 0.6103 1.0000\n V V2 1.0000 0.4462 0.5561 0.6850 1.0000\n V V3 1.0000 0.2500 0.0730 0.5745 1.0000\n V V4 1.0000 0.7500 0.4724 0.6052 1.0000\n V V5 1.0000 0.0538 0.7175 0.2957 1.0000\n V V6 1.0000 0.5538 0.4439 0.3150 1.0000\n O O1 1.0000 0.4004 0.8807 0.7309 1.0000\n O O2 1.0000 0.5996 0.1193 0.2691 1.0000\n O O3 1.0000 0.0996 0.8807 0.7309 1.0000\n O O4 1.0000 0.9346 0.4211 0.8344 1.0000\n O O5 1.0000 0.7500 0.1190 0.5751 1.0000\n O O6 1.0000 0.2500 0.8810 0.4249 1.0000\n O O7 1.0000 0.5875 0.6827 0.4943 1.0000\n O O8 1.0000 0.4125 0.3173 0.5057 1.0000\n O O9 1.0000 0.0875 0.3173 0.5057 1.0000\n O O10 1.0000 0.9125 0.6827 0.4943 1.0000\n O O11 1.0000 0.0654 0.5789 0.1656 1.0000\n O O12 1.0000 0.2500 0.4108 0.7564 1.0000\n O O13 1.0000 0.5654 0.4211 0.8344 1.0000\n O O14 1.0000 0.9004 0.1193 0.2691 1.0000\n O O15 1.0000 0.4346 0.5789 0.1656 1.0000\n O O16 1.0000 0.7500 0.5892 0.2436 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "67204768-7b9f-4e93-8b7b-82ca11128db6", "mp_id": "mp-19070", "action_prompt": "Rotate all surrounding atoms within 2.5147 angstrom of the center atom at index 3 by 57.8580 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3Mn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Mn2O7\n_chemical_formula_sum 'Sr3 Mn2 O7'\n_cell_volume 152.6446\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.0000 1\n Sr Sr1 1 0.3170 0.3170 0.6341 1\n Sr Sr2 1 0.6830 0.6830 0.3659 1\n Mn Mn3 1 0.0973 0.0973 0.1946 1\n Mn Mn4 1 0.9027 0.9027 0.8054 1\n O O5 1 0.9042 0.4042 0.8085 1\n O O6 1 0.4042 0.9042 0.8085 1\n O O7 1 0.0958 0.5958 0.1915 1\n O O8 1 0.5958 0.0958 0.1915 1\n O O9 1 0.8074 0.8074 0.6148 1\n O O10 1 0.0000 0.0000 0.0000 1\n O O11 1 0.1926 0.1926 0.3852 1\n", "output": "data_image0\n_chemical_formula_structural Sr3Mn2O7\n_chemical_formula_sum \"Sr3 Mn2 O7\"\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr2 1.0000 0.3170 0.3170 0.6341 1.0000\n Sr Sr3 1.0000 0.6830 0.6830 0.3659 1.0000\n Mn Mn1 1.0000 0.0973 0.0973 0.1946 1.0000\n Mn Mn2 1.0000 0.9027 0.9027 0.8054 1.0000\n O O1 1.0000 0.9042 0.4042 0.8085 1.0000\n O O2 1.0000 0.4042 0.9042 0.8085 1.0000\n O O3 1.0000 0.5191 0.3618 0.1915 1.0000\n O O4 1.0000 0.3618 0.6724 0.1915 1.0000\n O O5 1.0000 0.8074 0.8074 0.6148 1.0000\n O O6 1.0000 1.0000 0.0000 0.0000 1.0000\n O O7 1.0000 0.1926 0.1926 0.3852 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7fb9c15e-e27c-4f00-b2a5-d7572ed81502", "mp_id": "mp-19087", "action_prompt": "Rotate all surrounding atoms within 2.5050 angstrom of the center atom at index 8 by 294.8643 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3Co2SbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Co2SbO6\n_chemical_formula_sum 'Na3 Co2 Sb1 O6'\n_cell_volume 138.2830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5008 0.5005 0.4994 1\n Na Na1 1 0.8260 0.4999 0.1740 1\n Na Na2 1 0.1731 0.4995 0.8268 1\n Co Co3 1 0.6651 0.0002 0.3331 1\n Co Co4 1 0.3338 0.9999 0.6664 1\n Sb Sb5 1 0.9995 0.9999 0.9993 1\n O O6 1 0.7552 0.2041 0.7537 1\n O O7 1 0.2478 0.7975 0.2474 1\n O O8 1 0.9305 0.7934 0.6151 1\n O O9 1 0.3833 0.2047 0.0678 1\n O O10 1 0.6169 0.7947 0.9321 1\n O O11 1 0.0679 0.2056 0.3848 1\n", "output": "data_image0\n_chemical_formula_structural Na3Co2SbO6\n_chemical_formula_sum \"Na3 Co2 Sb1 O6\"\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4145 0.6827 0.2643 1.0000\n Na Na2 1.0000 0.9184 0.9383 0.2142 1.0000\n Na Na3 1.0000 0.9061 0.4242 0.3130 1.0000\n Co Co1 1.0000 0.4140 0.4687 0.6699 1.0000\n Co Co2 1.0000 0.4114 0.8953 0.8578 1.0000\n Sb Sb1 1.0000 0.8938 0.6333 0.9084 1.0000\n O O1 1.0000 0.7552 0.2041 0.7537 1.0000\n O O2 1.0000 0.2478 0.7975 0.2474 1.0000\n O O3 1.0000 0.9305 0.7934 0.6151 1.0000\n O O4 1.0000 0.3833 0.2047 0.0678 1.0000\n O O5 1.0000 0.6169 0.7947 0.9321 1.0000\n O O6 1.0000 0.0679 0.2056 0.3848 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6e766645-0cdb-4765-b3e8-d51e1c34b3aa", "mp_id": "mp-19123", "action_prompt": "Rotate all surrounding atoms within 3.5946 angstrom of the center atom at index 3 by 230.3848 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2LiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiVO4\n_chemical_formula_sum 'Rb4 Li2 V2 O8'\n_cell_volume 269.6604\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3958 0.6042 0.5493 1\n Rb Rb1 1 0.6042 0.3958 0.0493 1\n Rb Rb2 1 0.0624 0.9376 0.4107 1\n Rb Rb3 1 0.9376 0.0624 0.9107 1\n Li Li4 1 0.2012 0.7988 0.8292 1\n Li Li5 1 0.7988 0.2012 0.3292 1\n V V6 1 0.6911 0.3089 0.6108 1\n V V7 1 0.3089 0.6911 0.1108 1\n O O8 1 0.1145 0.4064 0.2177 1\n O O9 1 0.8855 0.5936 0.7177 1\n O O10 1 0.3654 0.6346 0.9088 1\n O O11 1 0.6346 0.3654 0.4088 1\n O O12 1 0.5936 0.8855 0.2177 1\n O O13 1 0.4064 0.1145 0.7177 1\n O O14 1 0.8370 0.1630 0.5771 1\n O O15 1 0.1630 0.8370 0.0771 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Li2V2O8\n_chemical_formula_sum \"Rb4 Li2 V2 O8\"\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3958 0.6042 0.5493 1.0000\n Rb Rb2 1.0000 0.6042 0.3958 0.0493 1.0000\n Rb Rb3 1.0000 0.0624 0.9376 0.4107 1.0000\n Rb Rb4 1.0000 0.9376 0.0624 0.9107 1.0000\n Li Li1 1.0000 0.4227 0.4984 0.5855 1.0000\n Li Li2 1.0000 0.7988 0.2012 0.3292 1.0000\n V V1 1.0000 0.6911 0.3089 0.6108 1.0000\n V V2 1.0000 0.3089 0.6911 0.1108 1.0000\n O O1 1.0000 0.2966 0.0402 0.1764 1.0000\n O O2 1.0000 0.2308 0.5001 0.7616 1.0000\n O O3 1.0000 0.8030 0.6952 0.6188 1.0000\n O O4 1.0000 0.6346 0.3654 0.4088 1.0000\n O O5 1.0000 0.3060 0.7347 0.9309 1.0000\n O O6 1.0000 0.2214 0.8056 0.0071 1.0000\n O O7 1.0000 0.5070 0.6118 0.0719 1.0000\n O O8 1.0000 0.8253 0.6027 0.0454 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2e5a8089-38e4-41e4-b479-630a02aed753", "mp_id": "mp-19162", "action_prompt": "Rotate all surrounding atoms within 2.7634 angstrom of the center atom at index 1 by 238.1698 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVO4\n_chemical_formula_sum 'La2 V2 O8'\n_cell_volume 182.4062\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1250 0.8750 0.2500 1\n La La1 1 0.8750 0.1250 0.7500 1\n V V2 1 0.3750 0.6250 0.7500 1\n V V3 1 0.6250 0.3750 0.2500 1\n O O4 1 0.7923 0.7199 0.4277 1\n O O5 1 0.3646 0.7923 0.5723 1\n O O6 1 0.7199 0.7923 0.9277 1\n O O7 1 0.7923 0.3646 0.0723 1\n O O8 1 0.6354 0.2077 0.4277 1\n O O9 1 0.2077 0.2801 0.5723 1\n O O10 1 0.2077 0.6354 0.9277 1\n O O11 1 0.2801 0.2077 0.0723 1\n", "output": "data_image0\n_chemical_formula_structural La2V2O8\n_chemical_formula_sum \"La2 V2 O8\"\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.1250 0.8750 0.2500 1.0000\n La La2 1.0000 0.8750 0.1250 0.7500 1.0000\n V V1 1.0000 0.3750 0.6250 0.7500 1.0000\n V V2 1.0000 0.6250 0.3750 0.2500 1.0000\n O O1 1.0000 0.5351 0.8376 0.6631 1.0000\n O O2 1.0000 0.4062 0.5495 0.0867 1.0000\n O O3 1.0000 0.9702 0.4063 0.1558 1.0000\n O O4 1.0000 0.7994 0.8819 0.1069 1.0000\n O O5 1.0000 0.3060 0.3606 0.7334 1.0000\n O O6 1.0000 0.1771 0.0724 0.1570 1.0000\n O O7 1.0000 0.9127 0.0282 0.7132 1.0000\n O O8 1.0000 0.7420 0.5037 0.6643 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4ce1a62f-2b71-48f5-88e8-e0661fecc538", "mp_id": "mp-19426", "action_prompt": "Rotate all surrounding atoms within 2.5434 angstrom of the center atom at index 3 by 161.3087 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO4\n_chemical_formula_sum 'Ca2 W2 O8'\n_cell_volume 156.7562\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8751 0.6251 0.2501 1\n Ca Ca1 1 0.1249 0.3749 0.7499 1\n W W2 1 0.3748 0.1248 0.2496 1\n W W3 1 0.6252 0.8752 0.7504 1\n O O4 1 0.5571 0.7199 0.9232 1\n O O5 1 0.8661 0.2032 0.9232 1\n O O6 1 0.4429 0.2801 0.0768 1\n O O7 1 0.1339 0.7968 0.0768 1\n O O8 1 0.2197 0.3655 0.4228 1\n O O9 1 0.7031 0.0573 0.4227 1\n O O10 1 0.7803 0.6345 0.5772 1\n O O11 1 0.2969 0.9427 0.5773 1\n", "output": "data_image0\n_chemical_formula_structural Ca2W2O8\n_chemical_formula_sum \"Ca2 W2 O8\"\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8751 0.6251 0.2501 1.0000\n Ca Ca2 1.0000 0.1249 0.3749 0.7499 1.0000\n W W1 1.0000 0.3748 0.1248 0.2496 1.0000\n W W2 1.0000 0.6252 0.8752 0.7504 1.0000\n O O1 1.0000 0.7728 0.5747 0.6327 1.0000\n O O2 1.0000 0.4351 0.0122 0.5411 1.0000\n O O3 1.0000 0.4429 0.2801 0.0768 1.0000\n O O4 1.0000 0.1339 0.7968 0.0768 1.0000\n O O5 1.0000 0.2197 0.3655 0.4228 1.0000\n O O6 1.0000 0.7031 0.0573 0.4227 1.0000\n O O7 1.0000 0.3827 0.7673 0.8429 1.0000\n O O8 1.0000 0.9118 0.1472 0.9862 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "abc87099-4269-4bae-be71-31994cd512ad", "mp_id": "mp-19785", "action_prompt": "Rotate all surrounding atoms within 2.4021 angstrom of the center atom at index 7 by 312.3338 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HoFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoFeO3\n_chemical_formula_sum 'Ho4 Fe4 O12'\n_cell_volume 223.9373\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0196 0.9282 0.7500 1\n Ho Ho1 1 0.5196 0.5718 0.2500 1\n Ho Ho2 1 0.4804 0.4282 0.7500 1\n Ho Ho3 1 0.9804 0.0718 0.2500 1\n Fe Fe4 1 0.0000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 -0.0000 0.5000 1\n Fe Fe6 1 0.5000 -0.0000 0.0000 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.6891 0.3076 0.4395 1\n O O9 1 0.1891 0.1924 0.5605 1\n O O10 1 0.8109 0.8076 0.0605 1\n O O11 1 0.3109 0.6924 0.9395 1\n O O12 1 0.3109 0.6924 0.5605 1\n O O13 1 0.8109 0.8076 0.4395 1\n O O14 1 0.1891 0.1924 0.9395 1\n O O15 1 0.6891 0.3076 0.0605 1\n O O16 1 0.1190 0.4561 0.2500 1\n O O17 1 0.6190 0.0439 0.7500 1\n O O18 1 0.3810 0.9561 0.2500 1\n O O19 1 0.8810 0.5439 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ho4Fe4O12\n_chemical_formula_sum \"Ho4 Fe4 O12\"\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.0196 0.9282 0.7500 1.0000\n Ho Ho2 1.0000 0.5196 0.5718 0.2500 1.0000\n Ho Ho3 1.0000 0.4804 0.4282 0.7500 1.0000\n Ho Ho4 1.0000 0.9804 0.0718 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6891 0.3076 0.4395 1.0000\n O O2 1.0000 0.1891 0.1924 0.5605 1.0000\n O O3 1.0000 0.8109 0.6464 0.2082 1.0000\n O O4 1.0000 0.3109 0.6862 0.7374 1.0000\n O O5 1.0000 0.3109 0.6924 0.5605 1.0000\n O O6 1.0000 0.8109 0.8076 0.4395 1.0000\n O O7 1.0000 0.1891 0.3495 0.4653 1.0000\n O O8 1.0000 0.6891 0.3097 0.9360 1.0000\n O O9 1.0000 0.1190 0.2194 0.1445 1.0000\n O O10 1.0000 0.6190 0.0439 0.7500 1.0000\n O O11 1.0000 0.3810 0.9561 0.2500 1.0000\n O O12 1.0000 0.8810 0.7765 0.5290 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c34d6f24-640f-4066-b4c5-411bb2af3999", "mp_id": "mp-1987603", "action_prompt": "Rotate all surrounding atoms within 3.8712 angstrom of the center atom at index 3 by 113.1018 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_U\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U\n_chemical_formula_sum U16\n_cell_volume 886.8145\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6312 0.3688 0.7500 1\n U U1 1 0.8688 0.1312 0.2500 1\n U U2 1 0.3688 0.6312 0.2500 1\n U U3 1 0.1312 0.8688 0.7500 1\n U U4 1 0.8814 0.1186 0.7500 1\n U U5 1 0.6186 0.3814 0.2500 1\n U U6 1 0.1186 0.8814 0.2500 1\n U U7 1 0.3814 0.6186 0.7500 1\n U U8 1 0.0050 0.4950 0.7646 1\n U U9 1 0.5050 0.9950 0.7354 1\n U U10 1 0.4950 0.0050 0.2646 1\n U U11 1 0.9950 0.5050 0.2354 1\n U U12 1 0.7567 0.7433 0.7381 1\n U U13 1 0.2567 0.2433 0.7619 1\n U U14 1 0.7433 0.7567 0.2381 1\n U U15 1 0.2433 0.2567 0.2619 1\n", "output": "data_image0\n_chemical_formula_structural U16\n_chemical_formula_sum \"U16\"\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.6312 0.3688 0.7500 1.0000\n U U2 1.0000 0.8688 0.1312 0.2500 1.0000\n U U3 1.0000 0.3688 0.6312 0.2500 1.0000\n U U4 1.0000 0.1312 0.8688 0.7500 1.0000\n U U5 1.0000 0.0949 0.4213 0.7500 1.0000\n U U6 1.0000 0.6186 0.3814 0.2500 1.0000\n U U7 1.0000 0.1186 0.8814 0.2500 1.0000\n U U8 1.0000 0.7856 0.7196 0.7500 1.0000\n U U9 1.0000 0.8443 0.1069 0.7646 1.0000\n U U10 1.0000 0.0759 0.4829 0.7354 1.0000\n U U11 1.0000 0.4950 0.0051 0.2646 1.0000\n U U12 1.0000 0.9949 0.5050 0.2354 1.0000\n U U13 1.0000 0.7282 0.3328 0.7381 1.0000\n U U14 1.0000 0.4967 0.9568 0.7619 1.0000\n U U15 1.0000 0.7433 0.7567 0.2381 1.0000\n U U16 1.0000 0.2433 0.2567 0.2619 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8cc5604b-c972-48eb-83bf-6feb1c6ecd0a", "mp_id": "mp-19903", "action_prompt": "Rotate all surrounding atoms within 2.4390 angstrom of the center atom at index 1 by 208.9941 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V2Pb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Pb3O8\n_chemical_formula_sum 'V2 Pb3 O8'\n_cell_volume 197.9264\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5897 0.5971 0.2029 1\n V V1 1 0.4029 0.4103 0.7971 1\n Pb Pb2 1 0.1641 0.2812 0.3849 1\n Pb Pb3 1 0.7188 0.8359 0.6151 1\n Pb Pb4 1 0.9926 0.0074 -0.0000 1\n O O5 1 0.6764 0.7771 0.9594 1\n O O6 1 0.2229 0.3236 0.0406 1\n O O7 1 0.7561 0.6523 0.3284 1\n O O8 1 0.3477 0.2439 0.6716 1\n O O9 1 0.6601 0.2585 0.2355 1\n O O10 1 0.3020 0.7512 0.7051 1\n O O11 1 0.2488 0.6980 0.2949 1\n O O12 1 0.7415 0.3399 0.7645 1\n", "output": "data_image0\n_chemical_formula_structural V2Pb3O8\n_chemical_formula_sum \"V2 Pb3 O8\"\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5897 0.5971 0.2029 1.0000\n V V2 1.0000 0.4029 0.4103 0.7971 1.0000\n Pb Pb1 1.0000 0.1641 0.2812 0.3849 1.0000\n Pb Pb2 1.0000 0.7188 0.8359 0.6151 1.0000\n Pb Pb3 1.0000 0.9926 0.0074 0.0000 1.0000\n O O1 1.0000 0.6764 0.7771 0.9594 1.0000\n O O2 1.0000 0.5941 0.9695 0.5938 1.0000\n O O3 1.0000 0.7561 0.6523 0.3284 1.0000\n O O4 1.0000 0.1137 0.4496 0.9869 1.0000\n O O5 1.0000 0.6601 0.2585 0.2355 1.0000\n O O6 1.0000 0.5252 0.0968 0.7607 1.0000\n O O7 1.0000 0.2488 0.6980 0.2949 1.0000\n O O8 1.0000 0.6575 0.4407 0.8567 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e57a086d-3c4b-4b0b-a835-96ef9d2a7a19", "mp_id": "mp-19931", "action_prompt": "Rotate all surrounding atoms within 2.7659 angstrom of the center atom at index 6 by 230.0175 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2MgAlF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MgAlF7\n_chemical_formula_sum 'Na4 Mg2 Al2 F14'\n_cell_volume 270.2973\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9729 0.4141 0.8870 1\n Na Na1 1 0.0271 0.9141 0.4412 1\n Na Na2 1 0.0000 0.9201 0.9201 1\n Na Na3 1 0.5000 0.4201 0.9201 1\n Mg Mg4 1 0.5019 0.9097 0.9116 1\n Mg Mg5 1 0.4981 0.4097 0.4078 1\n Al Al6 1 0.0000 0.4098 0.4098 1\n Al Al7 1 0.5000 0.9098 0.4098 1\n F F8 1 0.5437 0.2073 0.5251 1\n F F9 1 0.4563 0.9814 0.6636 1\n F F10 1 0.1822 0.7073 0.6636 1\n F F11 1 0.8178 0.4814 0.5251 1\n F F12 1 0.5405 0.8374 0.1549 1\n F F13 1 0.4595 0.6144 0.2969 1\n F F14 1 0.1825 0.3374 0.2969 1\n F F15 1 0.8175 0.1144 0.1549 1\n F F16 1 0.3874 0.1590 0.0464 1\n F F17 1 0.6126 0.6590 0.7715 1\n F F18 1 0.1335 0.3247 0.6306 1\n F F19 1 0.8665 0.4971 0.1912 1\n F F20 1 0.1941 0.8247 0.1912 1\n F F21 1 0.8059 0.9971 0.6306 1\n", "output": "data_image0\n_chemical_formula_structural Na4Mg2Al2F14\n_chemical_formula_sum \"Na4 Mg2 Al2 F14\"\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9729 0.4141 0.8870 1.0000\n Na Na2 1.0000 0.0271 0.9141 0.4412 1.0000\n Na Na3 1.0000 0.0000 0.9201 0.9201 1.0000\n Na Na4 1.0000 0.5000 0.4201 0.9201 1.0000\n Mg Mg1 1.0000 0.5019 0.9097 0.9116 1.0000\n Mg Mg2 1.0000 0.4981 0.4097 0.4078 1.0000\n Al Al1 1.0000 1.0000 0.4098 0.4098 1.0000\n Al Al2 1.0000 0.5000 0.9098 0.4098 1.0000\n F F1 1.0000 0.5437 0.2073 0.5251 1.0000\n F F2 1.0000 0.4563 0.9814 0.6636 1.0000\n F F3 1.0000 0.8660 0.1578 0.6636 1.0000\n F F4 1.0000 0.2204 0.6445 0.5251 1.0000\n F F5 1.0000 0.5405 0.8374 0.1549 1.0000\n F F6 1.0000 0.4595 0.6144 0.2969 1.0000\n F F7 1.0000 0.4366 0.9447 0.2969 1.0000\n F F8 1.0000 0.7921 0.4257 0.1549 1.0000\n F F9 1.0000 0.3874 0.1590 0.0464 1.0000\n F F10 1.0000 0.6126 0.6590 0.7715 1.0000\n F F11 1.0000 0.5917 0.3954 0.6306 1.0000\n F F12 1.0000 0.0677 0.1918 0.1912 1.0000\n F F13 1.0000 0.1941 0.8247 0.1912 1.0000\n F F14 1.0000 0.8059 0.9971 0.6306 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cb7a5e0c-c90f-4a78-b477-d7f3e3fe4d90", "mp_id": "mp-20276", "action_prompt": "Rotate all surrounding atoms within 3.2038 angstrom of the center atom at index 15 by 295.3798 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_U2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2F9\n_chemical_formula_sum 'U4 F18'\n_cell_volume 300.4938\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0003 0.0007 0.6248 1\n U U1 1 -0.0006 0.6243 -0.0006 1\n U U2 1 0.6246 -0.0005 -0.0000 1\n U U3 1 0.3757 0.3752 0.3747 1\n F F4 1 0.7731 -0.0022 0.7728 1\n F F5 1 0.2248 -0.0001 0.2272 1\n F F6 1 -0.0000 0.2270 0.2249 1\n F F7 1 0.0022 0.7753 0.7751 1\n F F8 1 0.6504 0.6504 0.4142 1\n F F9 1 0.3499 0.7638 -0.0001 1\n F F10 1 0.7640 0.3499 0.0001 1\n F F11 1 -0.0016 0.7639 0.3499 1\n F F12 1 0.5842 0.2347 0.2361 1\n F F13 1 0.2364 0.5860 0.2348 1\n F F14 1 0.7653 0.0012 0.3497 1\n F F15 1 0.3510 0.0020 0.7654 1\n F F16 1 -0.0017 0.3476 0.7635 1\n F F17 1 0.4143 0.6491 0.6507 1\n F F18 1 0.6519 0.4157 0.6506 1\n F F19 1 0.2359 0.2359 0.5862 1\n F F20 1 0.2269 0.2271 -0.0003 1\n F F21 1 0.7730 0.7730 0.0002 1\n", "output": "data_image0\n_chemical_formula_structural U4F18\n_chemical_formula_sum \"U4 F18\"\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.1000 0.1475 0.7772 1.0000\n U U2 1.0000 0.9994 0.6243 0.9994 1.0000\n U U3 1.0000 0.7886 0.7055 0.7841 1.0000\n U U4 1.0000 0.3757 0.3752 0.3747 1.0000\n F F1 1.0000 0.0983 0.9410 0.8036 1.0000\n F F2 1.0000 0.2248 0.9999 0.2272 1.0000\n F F3 1.0000 1.0000 0.2270 0.2249 1.0000\n F F4 1.0000 0.2520 0.7271 0.5712 1.0000\n F F5 1.0000 0.6504 0.6504 0.4142 1.0000\n F F6 1.0000 0.4356 0.4814 0.5382 1.0000\n F F7 1.0000 0.4246 0.1315 0.1998 1.0000\n F F8 1.0000 0.5473 0.1600 0.5990 1.0000\n F F9 1.0000 0.0384 0.7756 0.0576 1.0000\n F F10 1.0000 0.2364 0.5860 0.2348 1.0000\n F F11 1.0000 0.7653 0.0012 0.3497 1.0000\n F F12 1.0000 0.3510 0.0020 0.7654 1.0000\n F F13 1.0000 0.9983 0.3476 0.7635 1.0000\n F F14 1.0000 0.7108 0.7369 0.4511 1.0000\n F F15 1.0000 0.6519 0.4157 0.6506 1.0000\n F F16 1.0000 0.4411 0.4114 0.0261 1.0000\n F F17 1.0000 0.1348 0.9715 0.9784 1.0000\n F F18 1.0000 0.7730 0.7730 0.0002 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dd5ec7bc-31f4-4b8f-b29e-d1d4fe142682", "mp_id": "mp-2030372", "action_prompt": "Rotate all surrounding atoms within 3.0049 angstrom of the center atom at index 6 by 96.3984 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(HO)3\n_chemical_formula_sum 'La2 H6 O6'\n_cell_volume 141.1659\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3391 0.6631 0.2153 1\n La La1 1 0.6731 0.3281 0.7144 1\n H H2 1 0.8686 0.7157 0.1677 1\n H H3 1 0.8652 0.1276 0.2237 1\n H H4 1 0.2810 0.1387 0.2333 1\n H H5 1 0.1431 0.2747 0.7501 1\n H H6 1 0.1468 0.8628 0.6918 1\n H H7 1 0.7311 0.8524 0.6850 1\n O O8 1 0.9243 0.6059 0.2202 1\n O O9 1 0.6979 0.0763 0.2258 1\n O O10 1 0.3957 0.3046 0.2057 1\n O O11 1 0.0884 0.3868 0.7147 1\n O O12 1 0.3141 0.9150 0.7087 1\n O O13 1 0.6179 0.6877 0.7286 1\n", "output": "data_image0\n_chemical_formula_structural La2H6O6\n_chemical_formula_sum \"La2 H6 O6\"\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6145 0.2086 0.4444 1.0000\n La La2 1.0000 0.6731 0.3281 0.7144 1.0000\n H H1 1.0000 0.1320 0.2340 0.5262 1.0000\n H H2 1.0000 0.8652 0.1276 0.2237 1.0000\n H H3 1.0000 0.8362 0.2629 0.6727 1.0000\n H H4 1.0000 0.4436 0.8980 0.8226 1.0000\n H H5 1.0000 0.1468 0.8628 0.6918 1.0000\n H H6 1.0000 0.7391 0.8687 0.6772 1.0000\n O O1 1.0000 0.2293 0.2126 0.3600 1.0000\n O O2 1.0000 0.6979 0.0763 0.2258 1.0000\n O O3 1.0000 0.3957 0.3046 0.2057 1.0000\n O O4 1.0000 0.3401 0.9077 0.9906 1.0000\n O O5 1.0000 0.2797 0.8449 0.7668 1.0000\n O O6 1.0000 0.6179 0.6877 0.7286 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5966b4f1-4a84-4129-bcb8-752432aa3968", "mp_id": "mp-20460", "action_prompt": "Rotate all surrounding atoms within 2.8970 angstrom of the center atom at index 5 by 54.6667 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO3\n_chemical_formula_sum 'Ni4 Se4 O12'\n_cell_volume 217.5614\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 -0.0000 0.0000 1\n Ni Ni1 1 1.0000 0.5000 0.0000 1\n Ni Ni2 1 1.0000 0.5000 0.5000 1\n Ni Ni3 1 0.5000 -0.0000 0.5000 1\n Se Se4 1 0.9802 0.0181 0.2500 1\n Se Se5 1 0.4802 0.4819 0.7500 1\n Se Se6 1 0.5198 0.5181 0.2500 1\n Se Se7 1 0.0198 0.9819 0.7500 1\n O O8 1 0.8607 0.1827 0.4261 1\n O O9 1 0.3607 0.3173 0.5739 1\n O O10 1 0.6393 0.6827 0.0739 1\n O O11 1 0.1393 0.8173 0.9261 1\n O O12 1 0.1393 0.8173 0.5739 1\n O O13 1 0.6393 0.6827 0.4261 1\n O O14 1 0.3607 0.3173 0.9261 1\n O O15 1 0.8607 0.1827 0.0739 1\n O O16 1 0.3253 0.0705 0.2500 1\n O O17 1 0.8253 0.4295 0.7500 1\n O O18 1 0.6747 0.9295 0.7500 1\n O O19 1 0.1747 0.5705 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Ni4Se4O12\n_chemical_formula_sum \"Ni4 Se4 O12\"\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 1.0000 0.5000 0.5000 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.9802 0.0181 0.2500 1.0000\n Se Se2 1.0000 0.4802 0.4819 0.7500 1.0000\n Se Se3 1.0000 0.5198 0.5181 0.2500 1.0000\n Se Se4 1.0000 0.0198 0.9819 0.7500 1.0000\n O O1 1.0000 0.8607 0.1827 0.4261 1.0000\n O O2 1.0000 0.3607 0.5701 0.5430 1.0000\n O O3 1.0000 0.6393 0.3023 0.4873 1.0000\n O O4 1.0000 0.1393 0.8173 0.9261 1.0000\n O O5 1.0000 0.1393 0.8173 0.5739 1.0000\n O O6 1.0000 0.6393 0.9355 0.6910 1.0000\n O O7 1.0000 0.3607 0.2033 0.7466 1.0000\n O O8 1.0000 0.8607 0.1827 0.0739 1.0000\n O O9 1.0000 0.3253 0.0705 0.2500 1.0000\n O O10 1.0000 0.8253 0.4516 0.7165 1.0000\n O O11 1.0000 0.6747 0.7408 0.0360 1.0000\n O O12 1.0000 0.1747 0.5705 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1395e828-8f5d-4dd4-829c-4c5ab540e523", "mp_id": "mp-20499", "action_prompt": "Rotate all surrounding atoms within 2.7640 angstrom of the center atom at index 12 by 47.6106 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sc2FeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2FeS4\n_chemical_formula_sum 'Sc4 Fe2 S8'\n_cell_volume 289.9323\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1250 0.1250 0.1250 1\n Sc Sc1 1 0.6250 0.1250 0.1250 1\n Sc Sc2 1 0.1250 0.1250 0.6250 1\n Sc Sc3 1 0.1250 0.6250 0.1250 1\n Fe Fe4 1 0.7500 0.7500 0.7500 1\n Fe Fe5 1 0.5000 0.5000 0.5000 1\n S S6 1 0.8785 0.3644 0.8785 1\n S S7 1 0.3715 0.3715 0.8856 1\n S S8 1 0.3715 0.3715 0.3715 1\n S S9 1 0.8856 0.3715 0.3715 1\n S S10 1 0.8785 0.8785 0.8785 1\n S S11 1 0.3644 0.8785 0.8785 1\n S S12 1 0.3715 0.8856 0.3715 1\n S S13 1 0.8785 0.8785 0.3644 1\n", "output": "data_image0\n_chemical_formula_structural Sc4Fe2S8\n_chemical_formula_sum \"Sc4 Fe2 S8\"\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.9678 0.8721 0.8837 1.0000\n Sc Sc2 1.0000 0.4557 0.0229 0.4314 1.0000\n Sc Sc3 1.0000 0.3176 0.0018 0.9947 1.0000\n Sc Sc4 1.0000 0.1250 0.6250 0.1250 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.5915 0.5140 0.4581 1.0000\n S S1 1.0000 0.8785 0.3644 0.8785 1.0000\n S S2 1.0000 0.3715 0.3715 0.8856 1.0000\n S S3 1.0000 0.3715 0.3715 0.3715 1.0000\n S S4 1.0000 0.8856 0.3715 0.3715 1.0000\n S S5 1.0000 0.8785 0.8785 0.8785 1.0000\n S S6 1.0000 0.3644 0.8785 0.8785 1.0000\n S S7 1.0000 0.3715 0.8856 0.3715 1.0000\n S S8 1.0000 0.8785 0.8785 0.3644 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "67dd77ee-63d3-4a54-88b6-6afbc0094776", "mp_id": "mp-2053129", "action_prompt": "Rotate all surrounding atoms within 3.5556 angstrom of the center atom at index 7 by 84.6990 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ErAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAsS\n_chemical_formula_sum 'Er4 As4 S4'\n_cell_volume 243.0878\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.2333 0.8540 1\n Er Er1 1 0.2500 0.2667 0.3540 1\n Er Er2 1 0.7500 0.7667 0.1460 1\n Er Er3 1 0.7500 0.7333 0.6460 1\n As As4 1 0.7500 0.2157 0.5019 1\n As As5 1 0.7500 0.2843 0.0019 1\n As As6 1 0.2500 0.7843 0.4981 1\n As As7 1 0.2500 0.7157 0.9981 1\n S S8 1 0.2500 0.2367 0.6872 1\n S S9 1 0.2500 0.2633 0.1872 1\n S S10 1 0.7500 0.7633 0.3128 1\n S S11 1 0.7500 0.7367 0.8128 1\n", "output": "data_image0\n_chemical_formula_structural Er4As4S4\n_chemical_formula_sum \"Er4 As4 S4\"\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.7656 0.6711 0.8540 1.0000\n Er Er2 1.0000 0.2500 0.2667 0.3540 1.0000\n Er Er3 1.0000 0.3474 0.2268 0.1460 1.0000\n Er Er4 1.0000 0.7500 0.7333 0.6460 1.0000\n As As1 1.0000 0.7500 0.2157 0.5019 1.0000\n As As2 1.0000 0.8629 0.1823 0.0019 1.0000\n As As3 1.0000 0.2500 0.7843 0.4981 1.0000\n As As4 1.0000 0.2500 0.7157 0.9981 1.0000\n S S1 1.0000 0.2500 0.2367 0.6872 1.0000\n S S2 1.0000 0.2500 0.2633 0.1872 1.0000\n S S3 1.0000 0.7500 0.7633 0.3128 1.0000\n S S4 1.0000 0.7500 0.7367 0.8128 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "86ce226b-9f32-4820-9e83-5cf0355f1885", "mp_id": "mp-20633", "action_prompt": "Rotate all surrounding atoms within 2.2454 angstrom of the center atom at index 5 by 144.2372 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb4 O8'\n_cell_volume 165.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5000 0.7500 0.8213 1\n Pb Pb1 1 -0.0000 0.2500 0.6787 1\n Pb Pb2 1 0.5000 0.2500 0.1787 1\n Pb Pb3 1 -0.0000 0.7500 0.3213 1\n O O4 1 0.2669 0.4278 0.9045 1\n O O5 1 0.7669 0.5722 0.5955 1\n O O6 1 0.2331 0.9278 0.5955 1\n O O7 1 0.7331 0.0722 0.9045 1\n O O8 1 0.2669 0.9278 0.0955 1\n O O9 1 0.7669 0.0722 0.4045 1\n O O10 1 0.2331 0.4278 0.4045 1\n O O11 1 0.7331 0.5722 0.0955 1\n", "output": "data_image0\n_chemical_formula_structural Pb4O8\n_chemical_formula_sum \"Pb4 O8\"\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.5000 0.5710 0.3165 1.0000\n Pb Pb2 1.0000 1.0000 0.8864 0.7018 1.0000\n Pb Pb3 1.0000 0.5000 0.2500 0.1787 1.0000\n Pb Pb4 1.0000 1.0000 0.2543 0.7222 1.0000\n O O1 1.0000 0.2669 0.4278 0.9045 1.0000\n O O2 1.0000 0.7669 0.5722 0.5955 1.0000\n O O3 1.0000 0.2331 0.9278 0.5955 1.0000\n O O4 1.0000 0.7331 0.0722 0.9045 1.0000\n O O5 1.0000 0.2669 0.9278 0.0955 1.0000\n O O6 1.0000 0.7669 0.0722 0.4045 1.0000\n O O7 1.0000 0.2331 0.4278 0.4045 1.0000\n O O8 1.0000 0.7331 0.5722 0.0955 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "33f6ddb8-78a6-4e94-9847-009c33713b12", "mp_id": "mp-21208", "action_prompt": "Rotate all surrounding atoms within 3.3212 angstrom of the center atom at index 9 by 252.3329 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RhF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhF3\n_chemical_formula_sum 'Rh3 F9'\n_cell_volume 159.3938\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.6667 0.3333 0.3394 1\n Rh Rh1 1 0.3333 0.6667 0.6606 1\n Rh Rh2 1 0.0000 0.0000 0.0000 1\n F F3 1 0.6662 0.9642 0.8218 1\n F F4 1 0.0358 0.7019 0.8218 1\n F F5 1 0.2981 0.3338 0.8218 1\n F F6 1 0.6531 0.6531 0.5000 1\n F F7 1 0.3469 0.0000 0.5000 1\n F F8 1 0.0000 0.3469 0.5000 1\n F F9 1 0.9642 0.6662 0.1782 1\n F F10 1 0.3338 0.2981 0.1782 1\n F F11 1 0.7019 0.0358 0.1782 1\n", "output": "data_image0\n_chemical_formula_structural Rh3F9\n_chemical_formula_sum \"Rh3 F9\"\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.8520 0.9115 0.3394 1.0000\n Rh Rh2 1.0000 0.3333 0.6667 0.6606 1.0000\n Rh Rh3 1.0000 0.0544 0.5628 0.0000 1.0000\n F F1 1.0000 0.6662 0.9642 0.8218 1.0000\n F F2 1.0000 0.7961 0.6965 0.8218 1.0000\n F F3 1.0000 0.2981 0.3338 0.8218 1.0000\n F F4 1.0000 0.2155 0.0053 0.5000 1.0000\n F F5 1.0000 0.7583 0.1811 0.5000 1.0000\n F F6 1.0000 0.4360 0.6483 0.5000 1.0000\n F F7 1.0000 0.9642 0.6662 0.1782 1.0000\n F F8 1.0000 0.0974 0.2690 0.1782 1.0000\n F F9 1.0000 0.4945 0.7993 0.1782 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "50a5c9bd-99b0-4d60-8315-14fbb8602cd3", "mp_id": "mp-21493", "action_prompt": "Rotate all surrounding atoms within 3.3621 angstrom of the center atom at index 7 by 251.6757 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_U2Ga8Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum 'U2 Ga8 Ru1'\n_cell_volume 203.8910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 0.0000 0.6911 1\n U U1 1 0.0000 0.0000 0.3089 1\n Ga Ga2 1 0.0000 0.5000 0.5000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n Ga Ga4 1 0.5000 0.5000 0.6910 1\n Ga Ga5 1 0.5000 0.5000 0.3090 1\n Ga Ga6 1 0.0000 0.5000 0.8767 1\n Ga Ga7 1 0.5000 0.0000 0.8767 1\n Ga Ga8 1 0.0000 0.5000 0.1233 1\n Ga Ga9 1 0.5000 0.0000 0.1233 1\n Ru Ru10 1 0.0000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum \"U2 Ga8 Ru1\"\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.1085 0.0000 0.7498 1.0000\n U U2 1.0000 0.0000 0.0000 0.3089 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.9516 0.5000 0.9350 1.0000\n Ga Ga4 1.0000 0.5000 0.5000 0.3090 1.0000\n Ga Ga5 1.0000 0.6572 0.5000 0.6914 1.0000\n Ga Ga6 1.0000 0.5000 0.0000 0.8767 1.0000\n Ga Ga7 1.0000 0.0000 0.5000 0.1233 1.0000\n Ga Ga8 1.0000 0.3326 0.0000 0.1135 1.0000\n Ru Ru1 1.0000 0.7898 0.0000 0.9671 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1fc5111c-67cb-476d-b6a5-928a0c58b919", "mp_id": "mp-21658", "action_prompt": "Rotate all surrounding atoms within 3.5482 angstrom of the center atom at index 3 by 130.0102 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm5Ga3\n_chemical_formula_sum 'Sm20 Ga12'\n_cell_volume 869.8398\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0926 0.5643 0.8964 1\n Sm Sm1 1 0.5926 0.4357 0.6036 1\n Sm Sm2 1 0.5643 0.4074 0.8964 1\n Sm Sm3 1 0.9357 0.0926 0.8964 1\n Sm Sm4 1 0.2500 0.2500 0.2206 1\n Sm Sm5 1 0.7500 0.7500 0.2794 1\n Sm Sm6 1 0.7500 0.7500 0.7794 1\n Sm Sm7 1 0.2500 0.2500 0.7206 1\n Sm Sm8 1 0.4074 0.9357 0.8964 1\n Sm Sm9 1 0.0643 0.5926 0.6036 1\n Sm Sm10 1 0.4357 0.9074 0.6036 1\n Sm Sm11 1 0.9074 0.0643 0.6036 1\n Sm Sm12 1 0.0643 0.9074 0.1036 1\n Sm Sm13 1 0.4357 0.5926 0.1036 1\n Sm Sm14 1 0.4074 0.5643 0.3964 1\n Sm Sm15 1 0.9074 0.4357 0.1036 1\n Sm Sm16 1 0.5926 0.0643 0.1036 1\n Sm Sm17 1 0.9357 0.4074 0.3964 1\n Sm Sm18 1 0.5643 0.0926 0.3964 1\n Sm Sm19 1 0.0926 0.9357 0.3964 1\n Ga Ga20 1 0.6307 0.1307 0.7500 1\n Ga Ga21 1 0.3693 0.6307 0.7500 1\n Ga Ga22 1 0.1307 0.8693 0.7500 1\n Ga Ga23 1 0.8693 0.3693 0.7500 1\n Ga Ga24 1 0.3693 0.8693 0.2500 1\n Ga Ga25 1 0.6307 0.3693 0.2500 1\n Ga Ga26 1 0.8693 0.1307 0.2500 1\n Ga Ga27 1 0.1307 0.6307 0.2500 1\n Ga Ga28 1 0.7500 0.7500 0.9937 1\n Ga Ga29 1 0.2500 0.2500 0.5063 1\n Ga Ga30 1 0.2500 0.2500 0.0063 1\n Ga Ga31 1 0.7500 0.7500 0.4937 1\n", "output": "data_image0\n_chemical_formula_structural Sm20Ga12\n_chemical_formula_sum \"Sm20 Ga12\"\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0926 0.5643 0.8964 1.0000\n Sm Sm2 1.0000 0.5926 0.4357 0.6036 1.0000\n Sm Sm3 1.0000 0.5643 0.4074 0.8964 1.0000\n Sm Sm4 1.0000 0.9357 0.0926 0.8964 1.0000\n Sm Sm5 1.0000 0.2500 0.2500 0.2206 1.0000\n Sm Sm6 1.0000 0.7500 0.7500 0.2794 1.0000\n Sm Sm7 1.0000 0.7500 0.8362 0.2432 1.0000\n Sm Sm8 1.0000 0.2500 0.2500 0.7206 1.0000\n Sm Sm9 1.0000 0.4074 0.9357 0.8964 1.0000\n Sm Sm10 1.0000 0.0643 0.5926 0.6036 1.0000\n Sm Sm11 1.0000 0.4357 0.9074 0.6036 1.0000\n Sm Sm12 1.0000 0.9074 0.0643 0.6036 1.0000\n Sm Sm13 1.0000 0.0643 0.6948 0.7428 1.0000\n Sm Sm14 1.0000 0.4357 0.5926 0.1036 1.0000\n Sm Sm15 1.0000 0.4074 0.5643 0.3964 1.0000\n Sm Sm16 1.0000 0.9074 0.4357 0.1036 1.0000\n Sm Sm17 1.0000 0.5926 0.0643 0.1036 1.0000\n Sm Sm18 1.0000 0.9357 0.4074 0.3964 1.0000\n Sm Sm19 1.0000 0.5643 0.0926 0.3964 1.0000\n Sm Sm20 1.0000 0.0926 0.9357 0.3964 1.0000\n Ga Ga1 1.0000 0.6307 0.2761 0.0063 1.0000\n Ga Ga2 1.0000 0.3693 0.6307 0.7500 1.0000\n Ga Ga3 1.0000 0.1307 0.8012 0.3114 1.0000\n Ga Ga4 1.0000 0.8693 0.1227 0.1049 1.0000\n Ga Ga5 1.0000 0.3693 0.8693 0.2500 1.0000\n Ga Ga6 1.0000 0.6307 0.3693 0.2500 1.0000\n Ga Ga7 1.0000 0.8693 0.1307 0.2500 1.0000\n Ga Ga8 1.0000 0.1307 0.6307 0.2500 1.0000\n Ga Ga9 1.0000 0.7500 0.5318 0.1055 1.0000\n Ga Ga10 1.0000 0.2500 0.2500 0.5063 1.0000\n Ga Ga11 1.0000 0.2500 0.2556 0.5338 1.0000\n Ga Ga12 1.0000 0.7500 0.7500 0.4937 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ff60a55f-edf7-4762-b13e-6c77976420b8", "mp_id": "mp-21799", "action_prompt": "Rotate all surrounding atoms within 3.5899 angstrom of the center atom at index 8 by 233.4823 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ta5P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5P3\n_chemical_formula_sum 'Ta40 P24'\n_cell_volume 1007.9660\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.8785 0.7246 1\n Ta Ta1 1 0.7500 0.4436 0.6526 1\n Ta Ta2 1 0.7500 0.0564 0.1526 1\n Ta Ta3 1 0.2500 0.9436 0.8474 1\n Ta Ta4 1 0.2500 0.6911 0.4551 1\n Ta Ta5 1 0.7500 0.3089 0.5449 1\n Ta Ta6 1 0.7500 0.1911 0.0449 1\n Ta Ta7 1 0.2500 0.8089 0.9551 1\n Ta Ta8 1 0.2500 0.5564 0.3474 1\n Ta Ta9 1 0.7500 0.5843 0.5369 1\n Ta Ta10 1 0.7500 0.9157 0.0369 1\n Ta Ta11 1 0.2500 0.0843 0.9631 1\n Ta Ta12 1 0.2500 0.1081 0.4999 1\n Ta Ta13 1 0.7500 0.8919 0.5001 1\n Ta Ta14 1 0.7500 0.6081 0.0001 1\n Ta Ta15 1 0.2500 0.3919 0.9999 1\n Ta Ta16 1 0.2500 0.5437 0.8233 1\n Ta Ta17 1 0.7500 0.4563 0.1767 1\n Ta Ta18 1 0.7500 0.0437 0.6767 1\n Ta Ta19 1 0.2500 0.9563 0.3233 1\n Ta Ta20 1 0.2500 0.1556 0.7607 1\n Ta Ta21 1 0.7500 0.8444 0.2393 1\n Ta Ta22 1 0.7500 0.6556 0.7393 1\n Ta Ta23 1 0.2500 0.3444 0.2607 1\n Ta Ta24 1 0.2500 0.4157 0.4631 1\n Ta Ta25 1 0.7500 0.1215 0.2754 1\n Ta Ta26 1 0.7500 0.3785 0.7754 1\n Ta Ta27 1 0.2500 0.6215 0.2246 1\n Ta Ta28 1 0.2500 0.6584 0.6381 1\n Ta Ta29 1 0.7500 0.3416 0.3619 1\n Ta Ta30 1 0.7500 0.1584 0.8619 1\n Ta Ta31 1 0.2500 0.8416 0.1381 1\n Ta Ta32 1 0.2500 0.2158 0.6246 1\n Ta Ta33 1 0.7500 0.7842 0.3754 1\n Ta Ta34 1 0.7500 0.7158 0.8754 1\n Ta Ta35 1 0.2500 0.2842 0.1246 1\n Ta Ta36 1 0.2500 0.9353 0.5994 1\n Ta Ta37 1 0.7500 0.0647 0.4006 1\n Ta Ta38 1 0.7500 0.4353 0.9006 1\n Ta Ta39 1 0.2500 0.5647 0.0994 1\n P P40 1 0.2500 0.5864 0.9267 1\n P P41 1 0.7500 0.4136 0.0733 1\n P P42 1 0.7500 0.0864 0.5733 1\n P P43 1 0.2500 0.9136 0.4267 1\n P P44 1 0.2500 0.3160 0.8439 1\n P P45 1 0.7500 0.6840 0.1561 1\n P P46 1 0.7500 0.8160 0.6561 1\n P P47 1 0.2500 0.1840 0.3439 1\n P P48 1 0.2500 0.7552 0.8021 1\n P P49 1 0.7500 0.2448 0.1979 1\n P P50 1 0.7500 0.2552 0.6979 1\n P P51 1 0.2500 0.7448 0.3021 1\n P P52 1 0.2500 0.4979 0.7211 1\n P P53 1 0.7500 0.5021 0.2789 1\n P P54 1 0.7500 0.9979 0.7789 1\n P P55 1 0.2500 0.0022 0.2211 1\n P P56 1 0.2500 0.4497 0.5779 1\n P P57 1 0.7500 0.5503 0.4221 1\n P P58 1 0.7500 0.9497 0.9221 1\n P P59 1 0.2500 0.0503 0.0779 1\n P P60 1 0.2500 0.7510 0.5492 1\n P P61 1 0.7500 0.2490 0.4508 1\n P P62 1 0.7500 0.2510 0.9508 1\n P P63 1 0.2500 0.7490 0.0492 1\n", "output": "data_image0\n_chemical_formula_structural Ta40P24\n_chemical_formula_sum \"Ta40 P24\"\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.8785 0.7246 1.0000\n Ta Ta2 1.0000 0.7500 0.4436 0.6526 1.0000\n Ta Ta3 1.0000 0.7500 0.0564 0.1526 1.0000\n Ta Ta4 1.0000 0.2500 0.9436 0.8474 1.0000\n Ta Ta5 1.0000 0.6036 0.6911 0.2833 1.0000\n Ta Ta6 1.0000 0.7500 0.3089 0.5449 1.0000\n Ta Ta7 1.0000 0.7500 0.1911 0.0449 1.0000\n Ta Ta8 1.0000 0.2500 0.8089 0.9551 1.0000\n Ta Ta9 1.0000 0.2500 0.5564 0.3474 1.0000\n Ta Ta10 1.0000 0.7500 0.5843 0.5369 1.0000\n Ta Ta11 1.0000 0.7500 0.9157 0.0369 1.0000\n Ta Ta12 1.0000 0.2500 0.0843 0.9631 1.0000\n Ta Ta13 1.0000 0.2500 0.1081 0.4999 1.0000\n Ta Ta14 1.0000 0.7500 0.8919 0.5001 1.0000\n Ta Ta15 1.0000 0.7500 0.6081 0.0001 1.0000\n Ta Ta16 1.0000 0.2500 0.3919 0.9999 1.0000\n Ta Ta17 1.0000 0.2500 0.5437 0.8233 1.0000\n Ta Ta18 1.0000 0.7500 0.4563 0.1767 1.0000\n Ta Ta19 1.0000 0.7500 0.0437 0.6767 1.0000\n Ta Ta20 1.0000 0.2500 0.9563 0.3233 1.0000\n Ta Ta21 1.0000 0.2500 0.1556 0.7607 1.0000\n Ta Ta22 1.0000 0.7500 0.8444 0.2393 1.0000\n Ta Ta23 1.0000 0.7500 0.6556 0.7393 1.0000\n Ta Ta24 1.0000 0.7703 0.3444 0.3990 1.0000\n Ta Ta25 1.0000 0.5556 0.4157 0.2786 1.0000\n Ta Ta26 1.0000 0.7500 0.1215 0.2754 1.0000\n Ta Ta27 1.0000 0.7500 0.3785 0.7754 1.0000\n Ta Ta28 1.0000 0.9875 0.6215 0.4205 1.0000\n Ta Ta29 1.0000 0.2500 0.6584 0.6381 1.0000\n Ta Ta30 1.0000 0.8654 0.3416 0.3926 1.0000\n Ta Ta31 1.0000 0.7500 0.1584 0.8619 1.0000\n Ta Ta32 1.0000 0.2500 0.8416 0.1381 1.0000\n Ta Ta33 1.0000 0.2500 0.2158 0.6246 1.0000\n Ta Ta34 1.0000 0.7843 0.7842 0.3845 1.0000\n Ta Ta35 1.0000 0.7500 0.7158 0.8754 1.0000\n Ta Ta36 1.0000 0.2500 0.2842 0.1246 1.0000\n Ta Ta37 1.0000 0.2500 0.9353 0.5994 1.0000\n Ta Ta38 1.0000 0.7500 0.0647 0.4006 1.0000\n Ta Ta39 1.0000 0.7500 0.4353 0.9006 1.0000\n Ta Ta40 1.0000 0.2500 0.5647 0.0994 1.0000\n P P1 1.0000 0.2500 0.5864 0.9267 1.0000\n P P2 1.0000 0.7500 0.4136 0.0733 1.0000\n P P3 1.0000 0.7500 0.0864 0.5733 1.0000\n P P4 1.0000 0.2500 0.9136 0.4267 1.0000\n P P5 1.0000 0.2500 0.3160 0.8439 1.0000\n P P6 1.0000 0.7500 0.6840 0.1561 1.0000\n P P7 1.0000 0.7500 0.8160 0.6561 1.0000\n P P8 1.0000 0.2500 0.1840 0.3439 1.0000\n P P9 1.0000 0.2500 0.7552 0.8021 1.0000\n P P10 1.0000 0.7500 0.2448 0.1979 1.0000\n P P11 1.0000 0.7500 0.2552 0.6979 1.0000\n P P12 1.0000 0.5221 0.7448 0.3744 1.0000\n P P13 1.0000 0.2500 0.4979 0.7211 1.0000\n P P14 1.0000 0.3635 0.5021 0.4419 1.0000\n P P15 1.0000 0.7500 0.9979 0.7789 1.0000\n P P16 1.0000 0.2500 0.0021 0.2211 1.0000\n P P17 1.0000 0.2500 0.4497 0.5779 1.0000\n P P18 1.0000 0.5040 0.5503 0.3567 1.0000\n P P19 1.0000 0.7500 0.9497 0.9221 1.0000\n P P20 1.0000 0.2500 0.0503 0.0779 1.0000\n P P21 1.0000 0.2500 0.7510 0.5492 1.0000\n P P22 1.0000 0.7500 0.2490 0.4508 1.0000\n P P23 1.0000 0.7500 0.2510 0.9508 1.0000\n P P24 1.0000 0.2500 0.7490 0.0492 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ee8b761a-e3f6-41d4-b294-eb4f3db44eaa", "mp_id": "mp-22042", "action_prompt": "Rotate all surrounding atoms within 2.2050 angstrom of the center atom at index 20 by 149.6147 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiCo2P3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCo2P3O10\n_chemical_formula_sum 'Li2 Co4 P6 O20'\n_cell_volume 358.6778\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5699 0.9633 0.3361 1\n Co Co3 1 0.0699 0.0367 0.6640 1\n Co Co4 1 0.4301 0.0367 0.6640 1\n Co Co5 1 0.9301 0.9633 0.3361 1\n P P6 1 0.2500 0.4575 0.8554 1\n P P7 1 0.7500 0.5425 0.1446 1\n P P8 1 0.2500 0.3283 0.1774 1\n P P9 1 0.7500 0.6717 0.8226 1\n P P10 1 0.2500 0.6054 0.4614 1\n P P11 1 0.7500 0.3946 0.5386 1\n O O12 1 0.9003 0.2239 0.5180 1\n O O13 1 0.7500 0.2423 0.2394 1\n O O14 1 0.6006 0.7166 0.1584 1\n O O15 1 0.1006 0.2834 0.8416 1\n O O16 1 0.3994 0.2834 0.8416 1\n O O17 1 0.8994 0.7166 0.1584 1\n O O18 1 0.2500 0.5492 0.0241 1\n O O19 1 0.7500 0.4508 0.9759 1\n O O20 1 0.2500 0.7577 0.7606 1\n O O21 1 0.4003 0.7761 0.4820 1\n O O22 1 0.0997 0.7761 0.4820 1\n O O23 1 0.5997 0.2239 0.5180 1\n O O24 1 0.7500 0.6972 0.4474 1\n O O25 1 0.2500 0.3028 0.5526 1\n O O26 1 0.5995 0.8415 0.8138 1\n O O27 1 0.2500 0.5644 0.2876 1\n O O28 1 0.9005 0.8415 0.8138 1\n O O29 1 0.4005 0.1585 0.1862 1\n O O30 1 0.0995 0.1585 0.1862 1\n O O31 1 0.7500 0.4356 0.7124 1\n", "output": "data_image0\n_chemical_formula_structural Li2Co4P6O20\n_chemical_formula_sum \"Li2 Co4 P6 O20\"\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5699 0.9633 0.3361 1.0000\n Co Co2 1.0000 0.0699 0.5263 0.6482 1.0000\n Co Co3 1.0000 0.4301 0.5263 0.6482 1.0000\n Co Co4 1.0000 0.9301 0.9633 0.3361 1.0000\n P P1 1.0000 0.2500 0.9433 0.6067 1.0000\n P P2 1.0000 0.7500 0.5425 0.1446 1.0000\n P P3 1.0000 0.2500 0.3283 0.1774 1.0000\n P P4 1.0000 0.7500 0.6717 0.8226 1.0000\n P P5 1.0000 0.2500 0.6054 0.4614 1.0000\n P P6 1.0000 0.7500 0.3946 0.5386 1.0000\n O O1 1.0000 0.9003 0.2239 0.5180 1.0000\n O O2 1.0000 0.7500 0.2423 0.2394 1.0000\n O O3 1.0000 0.6006 0.7166 0.1584 1.0000\n O O4 1.0000 0.1006 0.2834 0.8416 1.0000\n O O5 1.0000 0.3994 0.2834 0.8416 1.0000\n O O6 1.0000 0.8994 0.7166 0.1584 1.0000\n O O7 1.0000 0.2500 0.5492 0.0241 1.0000\n O O8 1.0000 0.7500 0.4508 0.9759 1.0000\n O O9 1.0000 0.2500 0.7577 0.7606 1.0000\n O O10 1.0000 0.4003 0.7761 0.4820 1.0000\n O O11 1.0000 0.0997 0.7761 0.4820 1.0000\n O O12 1.0000 0.5997 0.2239 0.5180 1.0000\n O O13 1.0000 0.7500 0.6972 0.4474 1.0000\n O O14 1.0000 0.2500 0.3028 0.5526 1.0000\n O O15 1.0000 0.5995 0.8415 0.8138 1.0000\n O O16 1.0000 0.2500 0.5644 0.2876 1.0000\n O O17 1.0000 0.9005 0.8415 0.8138 1.0000\n O O18 1.0000 0.4005 0.1585 0.1862 1.0000\n O O19 1.0000 0.0995 0.1585 0.1862 1.0000\n O O20 1.0000 0.7500 0.4356 0.7124 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c6c399b0-77c2-48a8-bc3a-99723d923e8e", "mp_id": "mp-2206289", "action_prompt": "Rotate all surrounding atoms within 2.1763 angstrom of the center atom at index 10 by 151.5045 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al11TlO17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al11TlO17\n_chemical_formula_sum 'Al22 Tl2 O34'\n_cell_volume 619.1690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3351 0.1681 0.6051 1\n Al Al1 1 0.3351 0.1681 0.8949 1\n Al Al2 1 0.6675 0.3338 0.3249 1\n Al Al3 1 0.6673 0.3339 0.4751 1\n Al Al4 1 0.6675 0.3338 0.1751 1\n Al Al5 1 0.0008 0.0008 0.5000 1\n Al Al6 1 0.0008 0.0008 0.0000 1\n Al Al7 1 0.6673 0.3339 0.0249 1\n Al Al8 1 0.8332 0.1680 0.8949 1\n Al Al9 1 0.8332 0.1680 0.6051 1\n Al Al10 1 0.8333 0.6662 0.8949 1\n Al Al11 1 0.8333 0.6662 0.6051 1\n Al Al12 1 0.1681 0.3351 0.1051 1\n Al Al13 1 0.1681 0.3351 0.3949 1\n Al Al14 1 0.1680 0.8332 0.1051 1\n Al Al15 1 0.3338 0.6675 0.8249 1\n Al Al16 1 0.3338 0.6675 0.6751 1\n Al Al17 1 0.3339 0.6673 0.5249 1\n Al Al18 1 0.3339 0.6673 0.9751 1\n Al Al19 1 0.1680 0.8332 0.3949 1\n Al Al20 1 0.6662 0.8333 0.3949 1\n Al Al21 1 0.6662 0.8333 0.1051 1\n Tl Tl22 1 0.6683 0.3366 0.7500 1\n Tl Tl23 1 0.3366 0.6683 0.2500 1\n O O24 1 0.3143 0.1574 0.4510 1\n O O25 1 0.3143 0.1574 0.0490 1\n O O26 1 0.5018 0.0033 0.6433 1\n O O27 1 0.5018 0.0033 0.8567 1\n O O28 1 0.6665 0.3333 0.2500 1\n O O29 1 0.8439 0.1574 0.0490 1\n O O30 1 0.6672 0.3340 0.5546 1\n O O31 1 0.0008 0.0006 0.3604 1\n O O32 1 0.0008 0.0006 0.1396 1\n O O33 1 0.0006 0.0008 0.8604 1\n O O34 1 0.0006 0.0008 0.6396 1\n O O35 1 0.6672 0.3340 0.9454 1\n O O36 1 0.5018 0.4997 0.6432 1\n O O37 1 0.8439 0.1574 0.4510 1\n O O38 1 0.5018 0.4997 0.8568 1\n O O39 1 0.1574 0.3143 0.9510 1\n O O40 1 0.1574 0.3143 0.5490 1\n O O41 1 0.9982 0.4996 0.6432 1\n O O42 1 0.9982 0.4996 0.8568 1\n O O43 1 0.0033 0.5018 0.3567 1\n O O44 1 0.0033 0.5018 0.1433 1\n O O45 1 0.8439 0.6871 0.4510 1\n O O46 1 0.8439 0.6871 0.0490 1\n O O47 1 0.4997 0.5018 0.1432 1\n O O48 1 0.3333 0.6665 0.7500 1\n O O49 1 0.3340 0.6672 0.0546 1\n O O50 1 0.4997 0.5018 0.3568 1\n O O51 1 0.1574 0.8439 0.5490 1\n O O52 1 0.1574 0.8439 0.9510 1\n O O53 1 0.3340 0.6672 0.4454 1\n O O54 1 0.4996 0.9982 0.3568 1\n O O55 1 0.4996 0.9982 0.1432 1\n O O56 1 0.6871 0.8439 0.9510 1\n O O57 1 0.6871 0.8439 0.5490 1\n", "output": "data_image0\n_chemical_formula_structural Al22Tl2O34\n_chemical_formula_sum \"Al22 Tl2 O34\"\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3351 0.1681 0.6051 1.0000\n Al Al2 1.0000 0.3351 0.1681 0.8949 1.0000\n Al Al3 1.0000 0.6675 0.3338 0.3249 1.0000\n Al Al4 1.0000 0.6673 0.3339 0.4751 1.0000\n Al Al5 1.0000 0.6675 0.3338 0.1751 1.0000\n Al Al6 1.0000 0.0008 0.0008 0.5000 1.0000\n Al Al7 1.0000 0.0008 0.0008 0.0000 1.0000\n Al Al8 1.0000 0.6673 0.3339 0.0249 1.0000\n Al Al9 1.0000 0.8332 0.1680 0.8949 1.0000\n Al Al10 1.0000 0.8332 0.1680 0.6051 1.0000\n Al Al11 1.0000 0.8333 0.6662 0.8949 1.0000\n Al Al12 1.0000 0.8333 0.6662 0.6051 1.0000\n Al Al13 1.0000 0.1681 0.3351 0.1051 1.0000\n Al Al14 1.0000 0.1681 0.3351 0.3949 1.0000\n Al Al15 1.0000 0.1680 0.8332 0.1051 1.0000\n Al Al16 1.0000 0.3338 0.6675 0.8249 1.0000\n Al Al17 1.0000 0.3338 0.6675 0.6751 1.0000\n Al Al18 1.0000 0.3339 0.6673 0.5249 1.0000\n Al Al19 1.0000 0.3339 0.6673 0.9751 1.0000\n Al Al20 1.0000 0.1680 0.8332 0.3949 1.0000\n Al Al21 1.0000 0.6662 0.8333 0.3949 1.0000\n Al Al22 1.0000 0.6662 0.8333 0.1051 1.0000\n Tl Tl1 1.0000 0.6683 0.3366 0.7500 1.0000\n Tl Tl2 1.0000 0.3366 0.6683 0.2500 1.0000\n O O1 1.0000 0.3143 0.1574 0.4510 1.0000\n O O2 1.0000 0.3143 0.1574 0.0490 1.0000\n O O3 1.0000 0.5018 0.0033 0.6433 1.0000\n O O4 1.0000 0.5018 0.0033 0.8567 1.0000\n O O5 1.0000 0.6665 0.3333 0.2500 1.0000\n O O6 1.0000 0.8439 0.1574 0.0490 1.0000\n O O7 1.0000 0.6672 0.3340 0.5546 1.0000\n O O8 1.0000 0.0008 0.0006 0.3604 1.0000\n O O9 1.0000 0.0008 0.0006 0.1396 1.0000\n O O10 1.0000 0.7023 0.9756 0.8604 1.0000\n O O11 1.0000 0.0006 0.0008 0.6396 1.0000\n O O12 1.0000 0.1165 0.9582 0.9454 1.0000\n O O13 1.0000 0.5018 0.4997 0.6432 1.0000\n O O14 1.0000 0.8439 0.1574 0.4510 1.0000\n O O15 1.0000 0.1250 0.6758 0.8568 1.0000\n O O16 1.0000 0.1574 0.3143 0.9510 1.0000\n O O17 1.0000 0.1574 0.3143 0.5490 1.0000\n O O18 1.0000 0.9982 0.4996 0.6432 1.0000\n O O19 1.0000 0.8255 0.9493 0.8568 1.0000\n O O20 1.0000 0.0033 0.5018 0.3567 1.0000\n O O21 1.0000 0.0033 0.5018 0.1433 1.0000\n O O22 1.0000 0.8439 0.6871 0.4510 1.0000\n O O23 1.0000 0.8439 0.6871 0.0490 1.0000\n O O24 1.0000 0.4997 0.5018 0.1432 1.0000\n O O25 1.0000 0.3333 0.6665 0.7500 1.0000\n O O26 1.0000 0.3340 0.6672 0.0546 1.0000\n O O27 1.0000 0.4997 0.5018 0.3568 1.0000\n O O28 1.0000 0.1574 0.8439 0.5490 1.0000\n O O29 1.0000 0.1432 0.0888 0.9510 1.0000\n O O30 1.0000 0.3340 0.6672 0.4454 1.0000\n O O31 1.0000 0.4996 0.9982 0.3568 1.0000\n O O32 1.0000 0.4996 0.9982 0.1432 1.0000\n O O33 1.0000 0.8236 0.3805 0.9510 1.0000\n O O34 1.0000 0.6871 0.8439 0.5490 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0ddb48de-b434-4866-a0e1-53fe42761a0c", "mp_id": "mp-22076", "action_prompt": "Rotate all surrounding atoms within 3.7666 angstrom of the center atom at index 20 by 123.9113 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaFe(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFe(WO4)2\n_chemical_formula_sum 'Na2 Fe2 W4 O16'\n_cell_volume 296.7493\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6877 0.7500 0.5000 1\n Na Na1 1 0.3123 0.2500 0.5000 1\n Fe Fe2 1 0.6608 0.7500 0.0000 1\n Fe Fe3 1 0.3392 0.2500 0.0000 1\n W W4 1 0.1763 0.7605 0.7644 1\n W W5 1 0.1763 0.7395 0.2356 1\n W W6 1 0.8237 0.2395 0.2356 1\n W W7 1 0.8237 0.2605 0.7644 1\n O O8 1 0.1248 0.0774 0.8749 1\n O O9 1 0.1248 0.4226 0.1251 1\n O O10 1 0.8752 0.9226 0.1251 1\n O O11 1 0.8752 0.5774 0.8749 1\n O O12 1 0.0906 0.4486 0.6710 1\n O O13 1 0.0906 0.0514 0.3290 1\n O O14 1 0.9094 0.5514 0.3290 1\n O O15 1 0.9094 0.9486 0.6710 1\n O O16 1 0.3751 0.5915 0.8925 1\n O O17 1 0.3751 0.9085 0.1075 1\n O O18 1 0.6249 0.4085 0.1075 1\n O O19 1 0.6249 0.0915 0.8925 1\n O O20 1 0.6233 0.3785 0.6459 1\n O O21 1 0.6233 0.1215 0.3541 1\n O O22 1 0.3767 0.6215 0.3541 1\n O O23 1 0.3767 0.8785 0.6459 1\n", "output": "data_image0\n_chemical_formula_structural Na2Fe2W4O16\n_chemical_formula_sum \"Na2 Fe2 W4 O16\"\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7956 0.7418 0.7584 1.0000\n Na Na2 1.0000 0.0051 0.2476 0.5772 1.0000\n Fe Fe1 1.0000 0.6608 0.7500 0.0000 1.0000\n Fe Fe2 1.0000 0.3392 0.2500 0.0000 1.0000\n W W1 1.0000 0.7035 0.7732 0.3641 1.0000\n W W2 1.0000 0.1763 0.7395 0.2356 1.0000\n W W3 1.0000 0.8237 0.2395 0.2356 1.0000\n W W4 1.0000 0.3423 0.2633 0.6765 1.0000\n O O1 1.0000 0.1248 0.0774 0.8749 1.0000\n O O2 1.0000 0.1248 0.4226 0.1251 1.0000\n O O3 1.0000 0.8752 0.9226 0.1251 1.0000\n O O4 1.0000 0.1560 0.5848 0.6398 1.0000\n O O5 1.0000 0.8847 0.4580 0.3749 1.0000\n O O6 1.0000 0.0906 0.0514 0.3290 1.0000\n O O7 1.0000 0.9159 0.5314 0.9608 1.0000\n O O8 1.0000 0.4279 0.9454 0.7700 1.0000\n O O9 1.0000 0.4099 0.6075 0.3886 1.0000\n O O10 1.0000 0.3751 0.9085 0.1075 1.0000\n O O11 1.0000 0.6249 0.4085 0.1075 1.0000\n O O12 1.0000 0.2705 0.1037 0.5091 1.0000\n O O13 1.0000 0.6233 0.3785 0.6459 1.0000\n O O14 1.0000 0.0398 0.1070 0.8087 1.0000\n O O15 1.0000 0.1773 0.6108 0.6897 1.0000\n O O16 1.0000 0.7609 0.8823 0.5269 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "14e2b210-bfed-4fe1-bdd9-996288b2fe5a", "mp_id": "mp-2215910", "action_prompt": "Rotate all surrounding atoms within 2.2464 angstrom of the center atom at index 10 by 210.1149 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2(FeO2)4\n_chemical_formula_sum 'Mg1 Zn2 Fe4 O8'\n_cell_volume 167.0660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1250 0.1250 0.1250 1\n Zn Zn1 1 0.1250 0.6250 0.6250 1\n Zn Zn2 1 0.6250 0.1250 0.6250 1\n Fe Fe3 1 0.9419 0.9419 0.0125 1\n Fe Fe4 1 0.3081 0.3081 0.2375 1\n Fe Fe5 1 0.6250 0.6250 0.1250 1\n Fe Fe6 1 0.6250 0.6250 0.6250 1\n O O7 1 0.3989 0.3989 0.4076 1\n O O8 1 0.3880 0.3880 0.8576 1\n O O9 1 0.3942 0.8772 0.3512 1\n O O10 1 0.8772 0.3942 0.3512 1\n O O11 1 0.3728 0.8558 0.8988 1\n O O12 1 0.8558 0.3728 0.8988 1\n O O13 1 0.8620 0.8620 0.3924 1\n O O14 1 0.8511 0.8511 0.8424 1\n", "output": "data_image0\n_chemical_formula_structural MgZn2Fe4O8\n_chemical_formula_sum \"Mg1 Zn2 Fe4 O8\"\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5632 0.7348 0.2033 1.0000\n Zn Zn1 1.0000 0.1250 0.6250 0.6250 1.0000\n Zn Zn2 1.0000 0.6250 0.1250 0.6250 1.0000\n Fe Fe1 1.0000 0.9419 0.9419 0.0125 1.0000\n Fe Fe2 1.0000 0.2988 0.0741 0.8841 1.0000\n Fe Fe3 1.0000 0.7945 0.4142 0.7075 1.0000\n Fe Fe4 1.0000 0.8699 0.8166 0.0956 1.0000\n O O1 1.0000 0.3989 0.3989 0.4076 1.0000\n O O2 1.0000 0.3880 0.3880 0.8576 1.0000\n O O3 1.0000 0.3942 0.8772 0.3512 1.0000\n O O4 1.0000 0.8772 0.3942 0.3512 1.0000\n O O5 1.0000 0.3728 0.8558 0.8988 1.0000\n O O6 1.0000 0.8558 0.3728 0.8988 1.0000\n O O7 1.0000 0.8620 0.8620 0.3924 1.0000\n O O8 1.0000 0.8511 0.8511 0.8424 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6a1d8b77-5e61-4caa-8f0d-245339d904e7", "mp_id": "mp-2217621", "action_prompt": "Rotate all surrounding atoms within 2.7038 angstrom of the center atom at index 9 by 109.9756 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2Mg(TiS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Mg(TiS3)2\n_chemical_formula_sum 'Ba2 Mg1 Ti2 S6'\n_cell_volume 313.9967\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.7500 1\n Ba Ba1 1 0.6667 0.3333 0.2500 1\n Mg Mg2 1 0.0000 0.0000 0.2500 1\n Ti Ti3 1 0.0000 0.0000 0.9141 1\n Ti Ti4 1 0.0000 0.0000 0.5859 1\n S S5 1 0.8350 0.1650 0.7500 1\n S S6 1 0.6362 0.8181 0.2500 1\n S S7 1 0.1819 0.3638 0.2500 1\n S S8 1 0.8350 0.6699 0.7500 1\n S S9 1 0.1819 0.8181 0.2500 1\n S S10 1 0.3301 0.1650 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ba2MgTi2S6\n_chemical_formula_sum \"Ba2 Mg1 Ti2 S6\"\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.2500 1.0000\n Mg Mg1 1.0000 0.6952 0.0000 0.4566 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.9141 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.5859 1.0000\n S S1 1.0000 0.8350 0.1650 0.7500 1.0000\n S S2 1.0000 0.6362 0.8181 0.2500 1.0000\n S S3 1.0000 0.1819 0.3638 0.2500 1.0000\n S S4 1.0000 0.8350 0.6699 0.7500 1.0000\n S S5 1.0000 0.1819 0.8181 0.2500 1.0000\n S S6 1.0000 0.3301 0.1650 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7afce825-2c26-47a3-9677-af7165b53e9b", "mp_id": "mp-2217707", "action_prompt": "Rotate all surrounding atoms within 3.0687 angstrom of the center atom at index 3 by 123.5858 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2MgVMoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgVMoO6\n_chemical_formula_sum 'Ba2 Mg1 V1 Mo1 O6'\n_cell_volume 163.4923\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.1990 0.1990 0.4031 1\n Ba Ba1 1 0.7378 0.7378 0.7865 1\n Mg Mg2 1 0.3656 0.3656 0.9032 1\n V V3 1 0.9932 0.9932 0.0205 1\n Mo Mo4 1 0.5226 0.5226 0.4321 1\n O O5 1 0.7645 0.2645 0.2066 1\n O O6 1 0.7513 0.2560 0.7367 1\n O O7 1 0.7645 0.7645 0.2066 1\n O O8 1 0.2560 0.7513 0.7367 1\n O O9 1 0.2645 0.7645 0.2066 1\n O O10 1 0.2560 0.2560 0.7367 1\n", "output": "data_image0\n_chemical_formula_structural Ba2MgVMoO6\n_chemical_formula_sum \"Ba2 Mg1 V1 Mo1 O6\"\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.1990 0.1990 0.4031 1.0000\n Ba Ba2 1.0000 0.7378 0.7378 0.7865 1.0000\n Mg Mg1 1.0000 0.3656 0.3656 0.9032 1.0000\n V V1 1.0000 0.9932 0.9932 0.0205 1.0000\n Mo Mo1 1.0000 0.5226 0.5226 0.4321 1.0000\n O O1 1.0000 0.5975 0.3975 0.4074 1.0000\n O O2 1.0000 0.1869 0.8785 0.2429 1.0000\n O O3 1.0000 0.8583 0.9934 0.7900 1.0000\n O O4 1.0000 0.9500 0.4782 0.6218 1.0000\n O O5 1.0000 0.3583 0.9934 0.7900 1.0000\n O O6 1.0000 0.6917 0.8785 0.2429 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5bfb6cce-152a-4346-9e6e-24b91ce8cccc", "mp_id": "mp-2217878", "action_prompt": "Rotate all surrounding atoms within 2.1537 angstrom of the center atom at index 6 by 162.5974 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn2Al2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum 'Mg1 Mn2 Al2 O6'\n_cell_volume 112.3301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.6246 0.3782 0.8698 1\n Mn Mn2 1 0.3754 0.6218 0.1302 1\n Al Al3 1 0.8237 0.1757 0.4722 1\n Al Al4 1 0.1763 0.8243 0.5278 1\n O O5 1 0.9599 0.8104 0.7296 1\n O O6 1 0.5816 0.0433 0.7287 1\n O O7 1 0.1911 0.4202 0.7311 1\n O O8 1 0.8089 0.5798 0.2689 1\n O O9 1 0.4184 0.9567 0.2713 1\n O O10 1 0.0401 0.1896 0.2704 1\n", "output": "data_image0\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6\"\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6945 0.4874 0.0000 1.0000\n Mn Mn1 1.0000 0.5015 0.5654 0.8698 1.0000\n Mn Mn2 1.0000 0.3754 0.6218 0.1302 1.0000\n Al Al1 1.0000 0.2211 0.1876 0.4722 1.0000\n Al Al2 1.0000 0.5306 0.1878 0.5278 1.0000\n O O1 1.0000 0.9599 0.8104 0.7296 1.0000\n O O2 1.0000 0.5816 0.0433 0.7287 1.0000\n O O3 1.0000 0.1911 0.4202 0.7311 1.0000\n O O4 1.0000 0.8089 0.5798 0.2689 1.0000\n O O5 1.0000 0.4184 0.9567 0.2713 1.0000\n O O6 1.0000 0.0401 0.1896 0.2704 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "343805a1-5f0a-442a-8588-829e974ecdff", "mp_id": "mp-2218067", "action_prompt": "Rotate all surrounding atoms within 2.9550 angstrom of the center atom at index 7 by 201.7567 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCu2(GeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(GeO3)2\n_chemical_formula_sum 'Mg1 Cu2 Ge2 O6'\n_cell_volume 144.3268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.6034 0.2500 1\n Cu Cu1 1 0.0000 0.4971 0.5347 1\n Cu Cu2 1 0.0000 0.4971 0.9653 1\n Ge Ge3 1 0.5000 0.0971 0.2500 1\n Ge Ge4 1 0.5000 0.9024 0.7500 1\n O O5 1 0.0000 0.8703 0.2500 1\n O O6 1 0.0000 0.0832 0.7500 1\n O O7 1 0.5000 0.3193 0.4092 1\n O O8 1 0.5000 0.7116 0.5805 1\n O O9 1 0.5000 0.3193 0.0908 1\n O O10 1 0.5000 0.7116 0.9195 1\n", "output": "data_image0\n_chemical_formula_structural MgCu2Ge2O6\n_chemical_formula_sum \"Mg1 Cu2 Ge2 O6\"\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3156 0.0554 0.2500 1.0000\n Cu Cu1 1.0000 0.8490 0.0483 0.5347 1.0000\n Cu Cu2 1.0000 0.0000 0.4971 0.9653 1.0000\n Ge Ge1 1.0000 0.6442 0.5256 0.2500 1.0000\n Ge Ge2 1.0000 0.5000 0.9024 0.7500 1.0000\n O O1 1.0000 0.0000 0.8703 0.2500 1.0000\n O O2 1.0000 0.0000 0.0832 0.7500 1.0000\n O O3 1.0000 0.5000 0.3193 0.4092 1.0000\n O O4 1.0000 0.2453 0.9549 0.5805 1.0000\n O O5 1.0000 0.5000 0.3193 0.0908 1.0000\n O O6 1.0000 0.5000 0.7116 0.9195 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e9629aee-5322-485b-981d-0c2a187d3c53", "mp_id": "mp-2218172", "action_prompt": "Rotate all surrounding atoms within 3.3286 angstrom of the center atom at index 2 by 181.8985 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCo(WO4)2\n_chemical_formula_sum 'Mg1 Co1 W2 O8'\n_cell_volume 156.2788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Co Co1 1 0.5000 -0.0000 0.0000 1\n W W2 1 0.2417 0.4255 0.7094 1\n W W3 1 0.7583 0.5745 0.2906 1\n O O4 1 0.6509 0.7238 0.5259 1\n O O5 1 0.1752 0.7623 0.3058 1\n O O6 1 0.2637 0.7346 0.7922 1\n O O7 1 0.3048 0.2447 0.9340 1\n O O8 1 0.3491 0.2762 0.4741 1\n O O9 1 0.8248 0.2377 0.6942 1\n O O10 1 0.6952 0.7553 0.0660 1\n O O11 1 0.7363 0.2654 0.2078 1\n", "output": "data_image0\n_chemical_formula_structural MgCoW2O8\n_chemical_formula_sum \"Mg1 Co1 W2 O8\"\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4550 0.9097 0.9057 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n W W1 1.0000 0.2417 0.4255 0.7094 1.0000\n W W2 1.0000 0.7724 0.3905 0.1170 1.0000\n O O1 1.0000 0.1116 0.6435 0.8866 1.0000\n O O2 1.0000 0.5637 0.5809 0.1205 1.0000\n O O3 1.0000 0.5850 0.7706 0.6306 1.0000\n O O4 1.0000 0.0440 0.3458 0.4801 1.0000\n O O5 1.0000 0.9025 0.1725 0.9399 1.0000\n O O6 1.0000 0.4504 0.2351 0.7060 1.0000\n O O7 1.0000 0.6952 0.7553 0.0660 1.0000\n O O8 1.0000 0.7363 0.2654 0.2078 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7ab5d707-4d6a-4258-8691-e66660621476", "mp_id": "mp-2218202", "action_prompt": "Rotate all surrounding atoms within 2.8608 angstrom of the center atom at index 11 by 91.1518 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV3(OF)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3(OF)4\n_chemical_formula_sum 'Mg1 V3 O4 F4'\n_cell_volume 146.7803\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4462 0.0942 0.7500 1\n V V1 1 0.0346 0.8401 0.7500 1\n V V2 1 0.4107 0.3863 0.7500 1\n V V3 1 0.5504 0.6363 0.2500 1\n O O4 1 0.2784 0.4864 0.2500 1\n O O5 1 0.3655 0.7374 0.7500 1\n O O6 1 0.6902 0.5292 0.7500 1\n O O7 1 0.8616 0.7580 0.2500 1\n F F8 1 0.1561 0.2332 0.7500 1\n F F9 1 0.2734 0.9819 0.2500 1\n F F10 1 0.5750 0.2378 0.2500 1\n F F11 1 0.7899 0.0011 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural MgV3O4F4\n_chemical_formula_sum \"Mg1 V3 O4 F4\"\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9808 0.1699 0.7500 1.0000\n V V1 1.0000 0.4815 0.3542 0.7500 1.0000\n V V2 1.0000 0.4107 0.3863 0.7500 1.0000\n V V3 1.0000 0.5504 0.6363 0.2500 1.0000\n O O1 1.0000 0.2784 0.4864 0.2500 1.0000\n O O2 1.0000 0.3655 0.7374 0.7500 1.0000\n O O3 1.0000 0.6902 0.5292 0.7500 1.0000\n O O4 1.0000 0.3067 0.9442 0.2500 1.0000\n F F1 1.0000 0.1561 0.2332 0.7500 1.0000\n F F2 1.0000 0.7628 0.2312 0.2500 1.0000\n F F3 1.0000 0.5750 0.2378 0.2500 1.0000\n F F4 1.0000 0.7899 0.0011 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "52b5d946-4cfe-4377-94a1-e15f1c946a27", "mp_id": "mp-2218885", "action_prompt": "Rotate all surrounding atoms within 1.5733 angstrom of the center atom at index 8 by 252.4801 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(PO4)2\n_chemical_formula_sum 'Mg1 Mn2 P2 O8'\n_cell_volume 152.5257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6772 0.6688 0.2500 1\n Mn Mn1 1 0.0088 0.0076 0.5163 1\n Mn Mn2 1 0.0088 0.0076 0.9837 1\n P P3 1 0.3502 0.3499 0.2500 1\n P P4 1 0.6442 0.6433 0.7500 1\n O O5 1 0.6931 0.2490 0.2500 1\n O O6 1 0.7484 0.7477 0.5486 1\n O O7 1 0.2494 0.2512 0.0555 1\n O O8 1 0.2494 0.2512 0.4445 1\n O O9 1 0.7682 0.3115 0.7500 1\n O O10 1 0.3114 0.7673 0.7500 1\n O O11 1 0.7484 0.7477 0.9514 1\n O O12 1 0.2508 0.6917 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural MgMn2P2O8\n_chemical_formula_sum \"Mg1 Mn2 P2 O8\"\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6772 0.6688 0.2500 1.0000\n Mn Mn1 1.0000 0.0088 0.0076 0.5163 1.0000\n Mn Mn2 1.0000 0.0088 0.0076 0.9837 1.0000\n P P1 1.0000 0.3617 0.0780 0.2500 1.0000\n P P2 1.0000 0.6442 0.6433 0.7500 1.0000\n O O1 1.0000 0.6931 0.2490 0.2500 1.0000\n O O2 1.0000 0.7484 0.7477 0.5486 1.0000\n O O3 1.0000 0.2494 0.2512 0.0555 1.0000\n O O4 1.0000 0.2494 0.2512 0.4445 1.0000\n O O5 1.0000 0.7682 0.3115 0.7500 1.0000\n O O6 1.0000 0.3114 0.7673 0.7500 1.0000\n O O7 1.0000 0.7484 0.7477 0.9514 1.0000\n O O8 1.0000 0.2508 0.6917 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c71c1952-b95a-484c-b7f6-6b6954f5f8a1", "mp_id": "mp-2218969", "action_prompt": "Rotate all surrounding atoms within 2.9347 angstrom of the center atom at index 9 by 273.3037 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu2MgV2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2MgV2O8\n_chemical_formula_sum 'Eu2 Mg1 V2 O8'\n_cell_volume 192.7940\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.1547 0.8453 0.2500 1\n Eu Eu1 1 0.8759 0.1241 0.7500 1\n Mg Mg2 1 0.8643 0.1357 0.2500 1\n V V3 1 0.3768 0.6232 0.7500 1\n V V4 1 0.6063 0.3937 0.2500 1\n O O5 1 0.7873 0.7467 0.4109 1\n O O6 1 0.3736 0.7991 0.5873 1\n O O7 1 0.7255 0.8033 0.9553 1\n O O8 1 0.8022 0.3527 0.0933 1\n O O9 1 0.6473 0.1978 0.4067 1\n O O10 1 0.1967 0.2745 0.5447 1\n O O11 1 0.2009 0.6264 0.9127 1\n O O12 1 0.2533 0.2127 0.0891 1\n", "output": "data_image0\n_chemical_formula_structural Eu2MgV2O8\n_chemical_formula_sum \"Eu2 Mg1 V2 O8\"\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.5680 0.9898 0.2500 1.0000\n Eu Eu2 1.0000 0.5205 0.1773 0.7500 1.0000\n Mg Mg1 1.0000 0.4528 0.7928 0.2500 1.0000\n V V1 1.0000 0.3768 0.6232 0.7500 1.0000\n V V2 1.0000 0.8582 0.2280 0.2500 1.0000\n O O1 1.0000 0.7873 0.7467 0.4109 1.0000\n O O2 1.0000 0.3736 0.7991 0.5873 1.0000\n O O3 1.0000 0.7255 0.8033 0.9553 1.0000\n O O4 1.0000 0.6971 0.8588 0.0933 1.0000\n O O5 1.0000 0.6473 0.1978 0.4067 1.0000\n O O6 1.0000 0.1967 0.2745 0.5447 1.0000\n O O7 1.0000 0.2009 0.6264 0.9127 1.0000\n O O8 1.0000 0.7870 0.3910 0.0891 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8ac03aa6-20b6-4b0a-8bfb-19aabe042e0e", "mp_id": "mp-2219052", "action_prompt": "Rotate all surrounding atoms within 3.3087 angstrom of the center atom at index 6 by 148.3512 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMnV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnV3O8\n_chemical_formula_sum 'Mg1 Mn1 V3 O8'\n_cell_volume 214.3246\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9177 0.3735 0.5056 1\n Mn Mn1 1 0.9016 0.8719 0.4902 1\n V V2 1 0.0801 0.1074 0.0095 1\n V V3 1 0.4145 0.6413 0.4985 1\n V V4 1 0.5821 0.3769 0.9991 1\n O O5 1 0.9976 0.1259 0.3362 1\n O O6 1 0.0986 0.6063 0.4509 1\n O O7 1 0.3931 0.1829 0.9754 1\n O O8 1 0.5155 0.5788 0.8183 1\n O O9 1 0.6080 0.4450 0.3363 1\n O O10 1 0.5455 0.8472 0.4278 1\n O O11 1 0.8833 0.3031 0.8616 1\n O O12 1 0.0103 0.9066 0.8493 1\n", "output": "data_image0\n_chemical_formula_structural MgMnV3O8\n_chemical_formula_sum \"Mg1 Mn1 V3 O8\"\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8939 0.7798 0.2437 1.0000\n Mn Mn1 1.0000 0.9306 0.3675 0.5996 1.0000\n V V1 1.0000 0.0801 0.1074 0.0095 1.0000\n V V2 1.0000 0.4191 0.5578 0.4340 1.0000\n V V3 1.0000 0.5821 0.3769 0.9991 1.0000\n O O1 1.0000 0.9976 0.1259 0.3362 1.0000\n O O2 1.0000 0.0986 0.6063 0.4509 1.0000\n O O3 1.0000 0.3931 0.1829 0.9754 1.0000\n O O4 1.0000 0.5193 0.4821 0.1150 1.0000\n O O5 1.0000 0.5887 0.7876 0.4390 1.0000\n O O6 1.0000 0.5707 0.4132 0.6365 1.0000\n O O7 1.0000 0.8833 0.3031 0.8616 1.0000\n O O8 1.0000 0.0495 0.1944 0.3135 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6a5da7ce-14be-4392-b7bd-d98072961dca", "mp_id": "mp-2219166", "action_prompt": "Rotate all surrounding atoms within 2.8122 angstrom of the center atom at index 2 by 295.3390 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMnCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnCo3O8\n_chemical_formula_sum 'Mg1 Mn1 Co3 O8'\n_cell_volume 144.0194\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n O O5 1 0.2581 0.2556 0.7826 1\n O O6 1 0.7176 0.2309 0.7965 1\n O O7 1 0.2556 0.7339 0.7885 1\n O O8 1 0.7138 0.7268 0.8128 1\n O O9 1 0.2862 0.2732 0.1872 1\n O O10 1 0.7444 0.2661 0.2115 1\n O O11 1 0.2824 0.7691 0.2035 1\n O O12 1 0.7419 0.7444 0.2174 1\n", "output": "data_image0\n_chemical_formula_structural MgMnCo3O8\n_chemical_formula_sum \"Mg1 Mn1 Co3 O8\"\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7868 0.2512 0.7858 1.0000\n O O2 1.0000 0.2550 0.2337 0.7736 1.0000\n O O3 1.0000 0.2556 0.7339 0.7885 1.0000\n O O4 1.0000 0.2744 0.2886 0.2287 1.0000\n O O5 1.0000 0.4180 0.8514 0.3776 1.0000\n O O6 1.0000 0.7444 0.2661 0.2115 1.0000\n O O7 1.0000 0.4373 0.9063 0.8326 1.0000\n O O8 1.0000 0.9055 0.8888 0.8204 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "13f1f6da-8258-4eb5-86f0-40efe12833e6", "mp_id": "mp-2219262", "action_prompt": "Rotate all surrounding atoms within 3.5976 angstrom of the center atom at index 2 by 145.4375 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTe2Mo2W2(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W2(Se2S)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W2 Se4 S2'\n_cell_volume 366.3777\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6475 0.2196 0.8820 1\n Te Te1 1 0.3334 0.6667 0.7074 1\n Te Te2 1 0.3334 0.6667 0.6077 1\n Mo Mo3 1 0.3334 0.6667 0.0939 1\n Mo Mo4 1 0.6667 0.3334 0.6576 1\n W W5 1 0.3333 0.6666 0.4696 1\n W W6 1 0.6667 0.3334 0.2818 1\n Se Se7 1 0.3334 0.6667 0.3259 1\n Se Se8 1 0.6666 0.3333 0.0501 1\n Se Se9 1 0.6666 0.3333 0.1377 1\n Se Se10 1 0.3334 0.6667 0.2378 1\n S S11 1 0.6666 0.3333 0.4296 1\n S S12 1 0.6667 0.3333 0.5097 1\n", "output": "data_image0\n_chemical_formula_structural MgTe2Mo2W2Se4S2\n_chemical_formula_sum \"Mg1 Te2 Mo2 W2 Se4 S2\"\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6475 0.2196 0.8820 1.0000\n Te Te1 1.0000 0.3334 0.6667 0.7074 1.0000\n Te Te2 1.0000 0.3334 0.6667 0.6077 1.0000\n Mo Mo1 1.0000 0.3334 0.6667 0.0939 1.0000\n Mo Mo2 1.0000 0.7839 0.5678 0.5523 1.0000\n W W1 1.0000 0.3333 0.6666 0.4696 1.0000\n W W2 1.0000 0.6667 0.3334 0.2818 1.0000\n Se Se1 1.0000 0.3334 0.6667 0.3259 1.0000\n Se Se2 1.0000 0.6666 0.3333 0.0501 1.0000\n Se Se3 1.0000 0.6666 0.3333 0.1377 1.0000\n Se Se4 1.0000 0.3334 0.6667 0.2378 1.0000\n S S1 1.0000 0.6666 0.3333 0.4296 1.0000\n S S2 1.0000 0.6667 0.3333 0.5097 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "90a341a0-9021-43c8-8e79-f33350938f43", "mp_id": "mp-2219466", "action_prompt": "Rotate all surrounding atoms within 1.5102 angstrom of the center atom at index 3 by 227.7880 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgNb2(BO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNb2(BO4)2\n_chemical_formula_sum 'Mg1 Nb2 B2 O8'\n_cell_volume 137.1154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Nb Nb1 1 0.1149 0.9038 0.2889 1\n Nb Nb2 1 0.8851 0.0962 0.7111 1\n B B3 1 0.6321 0.4117 0.2796 1\n B B4 1 0.3679 0.5883 0.7204 1\n O O5 1 0.8081 0.4429 0.1348 1\n O O6 1 0.7246 0.8178 0.9313 1\n O O7 1 0.2754 0.1822 0.0687 1\n O O8 1 0.1919 0.5571 0.8652 1\n O O9 1 0.2178 0.2812 0.5633 1\n O O10 1 0.6135 0.1822 0.4068 1\n O O11 1 0.7822 0.7188 0.4367 1\n O O12 1 0.3865 0.8178 0.5932 1\n", "output": "data_image0\n_chemical_formula_structural MgNb2B2O8\n_chemical_formula_sum \"Mg1 Nb2 B2 O8\"\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.1149 0.9038 0.2889 1.0000\n Nb Nb2 1.0000 0.8851 0.0962 0.7111 1.0000\n B B1 1.0000 0.6321 0.4117 0.2796 1.0000\n B B2 1.0000 0.3679 0.5883 0.7204 1.0000\n O O1 1.0000 0.8025 0.6329 0.5619 1.0000\n O O2 1.0000 0.7246 0.8178 0.9313 1.0000\n O O3 1.0000 0.2754 0.1822 0.0687 1.0000\n O O4 1.0000 0.1919 0.5571 0.8652 1.0000\n O O5 1.0000 0.2178 0.2812 0.5633 1.0000\n O O6 1.0000 0.6135 0.1822 0.4068 1.0000\n O O7 1.0000 0.6043 0.5747 0.1126 1.0000\n O O8 1.0000 0.3865 0.8178 0.5932 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e1294325-d277-4115-83e0-2fc4d2814881", "mp_id": "mp-2222780", "action_prompt": "Rotate all surrounding atoms within 3.1318 angstrom of the center atom at index 0 by 111.6323 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTl2(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTl2(SbO3)2\n_chemical_formula_sum 'Mg1 Tl2 Sb2 O6'\n_cell_volume 190.7509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Tl Tl1 1 0.6238 0.6238 0.6238 1\n Tl Tl2 1 0.3762 0.3762 0.3762 1\n Sb Sb3 1 0.8317 0.8317 0.8317 1\n Sb Sb4 1 0.1683 0.1683 0.1683 1\n O O5 1 0.8369 0.4448 0.0637 1\n O O6 1 0.4448 0.0637 0.8369 1\n O O7 1 0.0637 0.8369 0.4448 1\n O O8 1 0.1631 0.5552 0.9363 1\n O O9 1 0.9363 0.1631 0.5552 1\n O O10 1 0.5552 0.9363 0.1631 1\n", "output": "data_image0\n_chemical_formula_structural MgTl2Sb2O6\n_chemical_formula_sum \"Mg1 Tl2 Sb2 O6\"\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Tl Tl1 1.0000 0.6238 0.6238 0.6238 1.0000\n Tl Tl2 1.0000 0.3762 0.3762 0.3762 1.0000\n Sb Sb1 1.0000 0.8317 0.8317 0.8317 1.0000\n Sb Sb2 1.0000 0.1683 0.1683 0.1683 1.0000\n O O1 1.0000 0.3111 0.0090 0.0637 1.0000\n O O2 1.0000 0.8676 0.8207 0.8369 1.0000\n O O3 1.0000 0.5007 0.8968 0.4448 1.0000\n O O4 1.0000 0.4235 0.3284 0.9363 1.0000\n O O5 1.0000 0.2339 0.4406 0.5552 1.0000\n O O6 1.0000 0.8670 0.5167 0.1631 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "74412983-6dac-4978-8503-49f786e5dbf3", "mp_id": "mp-2223884", "action_prompt": "Rotate all surrounding atoms within 3.0974 angstrom of the center atom at index 4 by 143.5185 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTe2Mo2W(SeS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W(SeS)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W1 Se2 S2'\n_cell_volume 366.7458\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0004 0.4487 1\n Te Te1 1 0.6666 0.3334 0.5351 1\n Te Te2 1 0.6667 0.3333 0.6363 1\n Mo Mo3 1 0.3333 0.6666 0.1156 1\n Mo Mo4 1 0.6667 0.3332 0.3390 1\n W W5 1 0.3333 0.6667 0.5859 1\n Se Se6 1 0.6666 0.3333 0.0715 1\n Se Se7 1 0.6667 0.3332 0.1597 1\n S S8 1 0.3334 0.6664 0.3798 1\n S S9 1 0.3333 0.6666 0.2991 1\n", "output": "data_image0\n_chemical_formula_structural MgTe2Mo2WSe2S2\n_chemical_formula_sum \"Mg1 Te2 Mo2 W1 Se2 S2\"\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0004 0.4487 1.0000\n Te Te1 1.0000 0.6666 0.3334 0.5351 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.6363 1.0000\n Mo Mo1 1.0000 0.3333 0.6666 0.1156 1.0000\n Mo Mo2 1.0000 0.6667 0.3332 0.3390 1.0000\n W W1 1.0000 0.3333 0.6667 0.5859 1.0000\n Se Se1 1.0000 0.6666 0.3333 0.0715 1.0000\n Se Se2 1.0000 0.6667 0.3332 0.1597 1.0000\n S S1 1.0000 0.1908 0.3816 0.2910 1.0000\n S S2 1.0000 0.8783 0.7563 0.3559 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1b37691a-336e-484a-b525-c7f5e3342bc3", "mp_id": "mp-2224443", "action_prompt": "Rotate all surrounding atoms within 3.7615 angstrom of the center atom at index 0 by 72.7560 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV4O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4O5F7\n_chemical_formula_sum 'Mg1 V4 O5 F7'\n_cell_volume 214.7171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0549 0.9059 0.3490 1\n V V1 1 0.7134 0.5361 0.2348 1\n V V2 1 0.4995 0.9752 0.5151 1\n V V3 1 0.2960 0.4846 0.7496 1\n V V4 1 0.0404 0.0087 0.0025 1\n O O5 1 0.9586 0.2289 0.1402 1\n O O6 1 0.4926 0.7648 0.3763 1\n O O7 1 0.4138 0.7618 0.0627 1\n O O8 1 0.4296 0.7069 0.6744 1\n O O9 1 0.4658 0.2054 0.6301 1\n F F10 1 0.9500 0.7316 0.5526 1\n F F11 1 0.9565 0.7402 0.1947 1\n F F12 1 0.5989 0.2127 0.3355 1\n F F13 1 0.5928 0.2246 0.9276 1\n F F14 1 0.0345 0.7539 0.8690 1\n F F15 1 0.0676 0.2826 0.8250 1\n F F16 1 0.0603 0.2262 0.4325 1\n", "output": "data_image0\n_chemical_formula_structural MgV4O5F7\n_chemical_formula_sum \"Mg1 V4 O5 F7\"\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0549 0.9059 0.3490 1.0000\n V V1 1.0000 0.3389 0.3429 0.2348 1.0000\n V V2 1.0000 0.8275 0.3767 0.5151 1.0000\n V V3 1.0000 0.3723 0.6609 0.7496 1.0000\n V V4 1.0000 0.1545 0.2693 0.0025 1.0000\n O O1 1.0000 0.6485 0.3833 0.1402 1.0000\n O O2 1.0000 0.1004 0.2453 0.3763 1.0000\n O O3 1.0000 0.2000 0.2761 0.0627 1.0000\n O O4 1.0000 0.1078 0.0179 0.6744 1.0000\n O O5 1.0000 0.6748 0.6535 0.6301 1.0000\n F F1 1.0000 0.9829 0.6403 0.5526 1.0000\n F F2 1.0000 0.0594 0.7886 0.1947 1.0000\n F F3 1.0000 0.7065 0.9122 0.3355 1.0000\n F F4 1.0000 0.5928 0.2246 0.9276 1.0000\n F F5 1.0000 0.0345 0.7539 0.8690 1.0000\n F F6 1.0000 0.0676 0.2826 0.8250 1.0000\n F F7 1.0000 0.7989 0.3115 0.4325 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3aba3aba-8965-4084-bef1-a9e31678e94b", "mp_id": "mp-2224447", "action_prompt": "Rotate all surrounding atoms within 2.4610 angstrom of the center atom at index 0 by 252.0996 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV3OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3OF11\n_chemical_formula_sum 'Mg1 V3 O1 F11'\n_cell_volume 225.8487\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1893 0.4910 0.0978 1\n V V1 1 0.0113 0.9992 0.0385 1\n V V2 1 0.3730 0.1582 0.5992 1\n V V3 1 0.6381 0.8279 0.4071 1\n O O4 1 0.1646 0.9902 0.3274 1\n F F5 1 0.0618 0.7050 0.9003 1\n F F6 1 0.2805 0.4185 0.4571 1\n F F7 1 0.2059 0.1856 0.8819 1\n F F8 1 0.4710 0.8623 0.6545 1\n F F9 1 0.4307 0.6854 0.1481 1\n F F10 1 0.5580 0.3120 0.8512 1\n F F11 1 0.5527 0.1075 0.3438 1\n F F12 1 0.7836 0.8601 0.1391 1\n F F13 1 0.7128 0.5765 0.4929 1\n F F14 1 0.8459 0.9877 0.6703 1\n F F15 1 0.9547 0.2961 0.1071 1\n", "output": "data_image0\n_chemical_formula_structural MgV3OF11\n_chemical_formula_sum \"Mg1 V3 O1 F11\"\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1893 0.4910 0.0978 1.0000\n V V1 1.0000 0.0113 0.9992 0.0385 1.0000\n V V2 1.0000 0.3730 0.1581 0.5992 1.0000\n V V3 1.0000 0.6381 0.8279 0.4071 1.0000\n O O1 1.0000 0.1646 0.9902 0.3274 1.0000\n F F1 1.0000 0.9209 0.0486 0.6981 1.0000\n F F2 1.0000 0.2628 0.8113 0.1104 1.0000\n F F3 1.0000 0.2072 0.2519 0.2929 1.0000\n F F4 1.0000 0.4710 0.8623 0.6545 1.0000\n F F5 1.0000 0.3730 0.4499 0.8667 1.0000\n F F6 1.0000 0.5580 0.3120 0.8512 1.0000\n F F7 1.0000 0.5527 0.1075 0.3438 1.0000\n F F8 1.0000 0.7836 0.8601 0.1391 1.0000\n F F9 1.0000 0.7128 0.5765 0.4929 1.0000\n F F10 1.0000 0.8459 0.9877 0.6703 1.0000\n F F11 1.0000 0.0063 0.5804 0.3179 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "56a2fe40-8fe8-4639-8f90-41ab7c29617a", "mp_id": "mp-22248", "action_prompt": "Rotate all surrounding atoms within 2.6474 angstrom of the center atom at index 11 by 162.8314 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu(BO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(BO2)3\n_chemical_formula_sum 'Eu2 B6 O12'\n_cell_volume 201.7130\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.7884 0.2116 0.7500 1\n Eu Eu1 1 0.2116 0.7884 0.2500 1\n B B2 1 0.7733 0.2267 0.2500 1\n B B3 1 0.2267 0.7733 0.7500 1\n B B4 1 0.3355 0.2025 0.5909 1\n B B5 1 0.7975 0.6645 0.9091 1\n B B6 1 0.6645 0.7975 0.4091 1\n B B7 1 0.2025 0.3355 0.0909 1\n O O8 1 0.7761 0.0164 0.2082 1\n O O9 1 0.1989 0.3769 0.5111 1\n O O10 1 0.6231 0.8011 0.9889 1\n O O11 1 0.8011 0.6231 0.4889 1\n O O12 1 0.2204 0.5785 0.9937 1\n O O13 1 0.4215 0.7796 0.5063 1\n O O14 1 0.7796 0.4215 0.0063 1\n O O15 1 0.5785 0.2204 0.4937 1\n O O16 1 0.2239 0.9836 0.7918 1\n O O17 1 0.0164 0.7761 0.7082 1\n O O18 1 0.3769 0.1989 0.0111 1\n O O19 1 0.9836 0.2239 0.2918 1\n", "output": "data_image0\n_chemical_formula_structural Eu2B6O12\n_chemical_formula_sum \"Eu2 B6 O12\"\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.9909 0.4121 0.2281 1.0000\n Eu Eu2 1.0000 0.1864 0.5135 0.9658 1.0000\n B B1 1.0000 0.7733 0.2267 0.2500 1.0000\n B B2 1.0000 0.2267 0.7733 0.7500 1.0000\n B B3 1.0000 0.3355 0.2025 0.5909 1.0000\n B B4 1.0000 0.7975 0.6645 0.9091 1.0000\n B B5 1.0000 0.8409 0.7174 0.6175 1.0000\n B B6 1.0000 0.2025 0.3355 0.0909 1.0000\n O O1 1.0000 0.9792 0.7677 0.8556 1.0000\n O O2 1.0000 0.1989 0.3769 0.5111 1.0000\n O O3 1.0000 0.6231 0.8011 0.9889 1.0000\n O O4 1.0000 0.8011 0.6231 0.4889 1.0000\n O O5 1.0000 0.2204 0.5785 0.9937 1.0000\n O O6 1.0000 0.0599 0.7436 0.5998 1.0000\n O O7 1.0000 0.7796 0.4215 0.0063 1.0000\n O O8 1.0000 0.5785 0.2204 0.4937 1.0000\n O O9 1.0000 0.2239 0.9836 0.7918 1.0000\n O O10 1.0000 0.0164 0.7761 0.7082 1.0000\n O O11 1.0000 0.3769 0.1989 0.0111 1.0000\n O O12 1.0000 0.9836 0.2239 0.2918 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1c7cb7ff-6602-48ea-9f13-49fbd9ba336f", "mp_id": "mp-2224811", "action_prompt": "Rotate all surrounding atoms within 2.8210 angstrom of the center atom at index 7 by 165.7552 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2Mg(BiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(BiO4)2\n_chemical_formula_sum 'Sm2 Mg1 Bi2 O8'\n_cell_volume 192.0220\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.3710 0.1222 0.7599 1\n Sm Sm1 1 0.6265 0.8789 0.2483 1\n Mg Mg2 1 0.6764 0.4290 0.1479 1\n Bi Bi3 1 0.0766 0.3288 0.3475 1\n Bi Bi4 1 0.9118 0.6631 0.6785 1\n O O5 1 0.6054 0.2719 0.9347 1\n O O6 1 0.3324 0.0904 0.4060 1\n O O7 1 0.7624 0.5085 0.4058 1\n O O8 1 0.9786 0.2519 0.1064 1\n O O9 1 0.9616 0.7984 0.9341 1\n O O10 1 0.2190 0.4545 0.5683 1\n O O11 1 0.7140 0.9819 0.5678 1\n O O12 1 0.4158 0.6479 0.1066 1\n", "output": "data_image0\n_chemical_formula_structural Sm2MgBi2O8\n_chemical_formula_sum \"Sm2 Mg1 Bi2 O8\"\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8378 0.4909 0.7599 1.0000\n Sm Sm2 1.0000 0.9639 0.2396 0.2483 1.0000\n Mg Mg1 1.0000 0.1432 0.7976 0.1479 1.0000\n Bi Bi1 1.0000 0.5056 0.5762 0.3475 1.0000\n Bi Bi2 1.0000 0.2875 0.1455 0.6785 1.0000\n O O1 1.0000 0.6054 0.2719 0.9347 1.0000\n O O2 1.0000 0.3324 0.0904 0.4060 1.0000\n O O3 1.0000 0.7624 0.5085 0.4058 1.0000\n O O4 1.0000 0.9786 0.2519 0.1064 1.0000\n O O5 1.0000 0.9616 0.7984 0.9341 1.0000\n O O6 1.0000 0.1012 0.2870 0.5683 1.0000\n O O7 1.0000 0.5085 0.8724 0.5678 1.0000\n O O8 1.0000 0.4158 0.6479 0.1066 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "83ef7924-7111-485d-b643-f98ce217d758", "mp_id": "mp-2224860", "action_prompt": "Rotate all surrounding atoms within 3.6059 angstrom of the center atom at index 40 by 228.8651 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe4(PO3)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(PO3)12\n_chemical_formula_sum 'Mg1 Fe4 P12 O36'\n_cell_volume 671.7862\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4810 0.5908 0.9484 1\n Fe Fe1 1 0.8654 0.6485 0.3591 1\n Fe Fe2 1 0.6494 0.3402 0.8191 1\n Fe Fe3 1 0.3690 0.8607 0.6359 1\n Fe Fe4 1 0.1270 0.1418 0.1523 1\n P P5 1 0.6937 0.9859 0.8199 1\n P P6 1 0.7051 0.3109 0.4326 1\n P P7 1 0.8146 0.6975 0.9561 1\n P P8 1 0.8217 0.0139 0.3054 1\n P P9 1 0.0309 0.6819 0.6905 1\n P P10 1 0.1689 0.5081 0.2156 1\n P P11 1 0.2003 0.1827 0.5524 1\n P P12 1 0.2914 0.7942 0.0663 1\n P P13 1 0.3050 0.4931 0.6666 1\n P P14 1 0.4455 0.3323 0.1962 1\n P P15 1 0.5439 0.8279 0.3108 1\n P P16 1 0.9740 0.1774 0.8090 1\n O O17 1 0.6420 0.6944 0.3588 1\n O O18 1 0.9630 0.7052 0.8576 1\n O O19 1 0.8976 0.8801 0.3816 1\n O O20 1 0.9003 0.6327 0.5834 1\n O O21 1 0.0477 0.2039 0.6480 1\n O O22 1 0.0881 0.3710 0.1435 1\n O O23 1 0.0934 0.1266 0.9248 1\n O O24 1 0.0912 0.5980 0.3366 1\n O O25 1 0.1269 0.8178 0.6542 1\n O O26 1 0.1380 0.5347 0.7281 1\n O O27 1 0.1510 0.1477 0.3908 1\n O O28 1 0.1953 0.9153 0.1329 1\n O O29 1 0.2154 0.6234 0.0816 1\n O O30 1 0.2659 0.3580 0.5499 1\n O O31 1 0.3150 0.0900 0.6376 1\n O O32 1 0.3458 0.7848 0.9060 1\n O O33 1 0.3369 0.4588 0.2764 1\n O O34 1 0.3499 0.1963 0.1415 1\n O O35 1 0.3992 0.4331 0.8011 1\n O O36 1 0.4275 0.8950 0.4090 1\n O O37 1 0.3759 0.6250 0.5882 1\n O O38 1 0.4566 0.7664 0.1544 1\n O O39 1 0.5494 0.2764 0.3330 1\n O O40 1 0.8830 0.3167 0.8484 1\n O O41 1 0.5377 0.4167 0.0826 1\n O O42 1 0.6059 0.8989 0.6980 1\n O O43 1 0.9050 0.0878 0.1785 1\n O O44 1 0.6527 0.9612 0.2432 1\n O O45 1 0.6581 0.3431 0.5895 1\n O O46 1 0.6935 0.5909 0.8808 1\n O O47 1 0.7454 0.8675 0.9527 1\n O O48 1 0.7820 0.1425 0.4301 1\n O O49 1 0.8056 0.4229 0.3528 1\n O O50 1 0.8604 0.6672 0.1170 1\n O O51 1 0.8604 0.0343 0.7601 1\n O O52 1 0.6204 0.1214 0.8956 1\n", "output": "data_image0\n_chemical_formula_structural MgFe4P12O36\n_chemical_formula_sum \"Mg1 Fe4 P12 O36\"\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4810 0.5908 0.9484 1.0000\n Fe Fe1 1.0000 0.8654 0.6485 0.3591 1.0000\n Fe Fe2 1.0000 0.0538 0.3380 0.6950 1.0000\n Fe Fe3 1.0000 0.3690 0.8607 0.6359 1.0000\n Fe Fe4 1.0000 0.1270 0.1418 0.1523 1.0000\n P P1 1.0000 0.0365 0.9842 0.7222 1.0000\n P P2 1.0000 0.7051 0.3109 0.4326 1.0000\n P P3 1.0000 0.8505 0.6933 0.7211 1.0000\n P P4 1.0000 0.8217 0.0139 0.3054 1.0000\n P P5 1.0000 0.0309 0.6819 0.6905 1.0000\n P P6 1.0000 0.1689 0.5081 0.2156 1.0000\n P P7 1.0000 0.2003 0.1827 0.5524 1.0000\n P P8 1.0000 0.2914 0.7942 0.0663 1.0000\n P P9 1.0000 0.3050 0.4931 0.6666 1.0000\n P P10 1.0000 0.4455 0.3323 0.1962 1.0000\n P P11 1.0000 0.5439 0.8279 0.3108 1.0000\n P P12 1.0000 0.8532 0.1798 0.9438 1.0000\n O O1 1.0000 0.6420 0.6944 0.3588 1.0000\n O O2 1.0000 0.8322 0.7059 0.8983 1.0000\n O O3 1.0000 0.8976 0.8801 0.3816 1.0000\n O O4 1.0000 0.9003 0.6327 0.5834 1.0000\n O O5 1.0000 0.5635 0.1989 0.3668 1.0000\n O O6 1.0000 0.9275 0.3816 0.7396 1.0000\n O O7 1.0000 0.3211 0.1140 0.2123 1.0000\n O O8 1.0000 0.0912 0.5980 0.3366 1.0000\n O O9 1.0000 0.1269 0.8178 0.6542 1.0000\n O O10 1.0000 0.4508 0.5285 0.3764 1.0000\n O O11 1.0000 0.1510 0.1477 0.3908 1.0000\n O O12 1.0000 0.1953 0.9153 0.1329 1.0000\n O O13 1.0000 0.2154 0.6234 0.0816 1.0000\n O O14 1.0000 0.2659 0.3580 0.5499 1.0000\n O O15 1.0000 0.3150 0.0900 0.6376 1.0000\n O O16 1.0000 0.3458 0.7848 0.9060 1.0000\n O O17 1.0000 0.3369 0.4588 0.2764 1.0000\n O O18 1.0000 0.3499 0.1963 0.1415 1.0000\n O O19 1.0000 0.3992 0.4331 0.8011 1.0000\n O O20 1.0000 0.4275 0.8950 0.4090 1.0000\n O O21 1.0000 0.3759 0.6250 0.5882 1.0000\n O O22 1.0000 0.4566 0.7664 0.1544 1.0000\n O O23 1.0000 0.5494 0.2764 0.3330 1.0000\n O O24 1.0000 0.8830 0.3167 0.8484 1.0000\n O O25 1.0000 0.5377 0.4167 0.0826 1.0000\n O O26 1.0000 0.6059 0.8989 0.6980 1.0000\n O O27 1.0000 0.3785 0.1081 0.3236 1.0000\n O O28 1.0000 0.6527 0.9612 0.2432 1.0000\n O O29 1.0000 0.2243 0.3479 0.8581 1.0000\n O O30 1.0000 0.9830 0.5874 0.6836 1.0000\n O O31 1.0000 0.7454 0.8675 0.9527 1.0000\n O O32 1.0000 0.7820 0.1425 0.4301 1.0000\n O O33 1.0000 0.8056 0.4229 0.3528 1.0000\n O O34 1.0000 0.8604 0.6672 0.1170 1.0000\n O O35 1.0000 0.9601 0.0367 0.8941 1.0000\n O O36 1.0000 0.0097 0.1166 0.6230 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2ff5a0a0-c63a-4ba3-aff7-e4d80d241a6e", "mp_id": "mp-2225000", "action_prompt": "Rotate all surrounding atoms within 3.7306 angstrom of the center atom at index 10 by 239.2246 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe5CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe5CuO8\n_chemical_formula_sum 'Mg1 Fe5 Cu1 O8'\n_cell_volume 172.8405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7841 0.7840 0.2098 1\n Fe Fe1 1 0.0807 0.0807 0.9031 1\n Fe Fe2 1 0.1165 0.6415 0.6176 1\n Fe Fe3 1 0.6415 0.1165 0.6176 1\n Fe Fe4 1 0.5697 0.5697 0.1513 1\n Fe Fe5 1 0.5720 0.5720 0.6987 1\n Cu Cu6 1 0.2254 0.2254 0.2759 1\n O O7 1 0.3547 0.3547 0.4380 1\n O O8 1 0.3628 0.3629 0.8716 1\n O O9 1 0.3992 0.8173 0.4040 1\n O O10 1 0.8173 0.3992 0.4040 1\n O O11 1 0.4422 0.8568 0.8449 1\n O O12 1 0.8567 0.4422 0.8449 1\n O O13 1 0.8991 0.8991 0.3660 1\n O O14 1 0.8988 0.8988 0.8318 1\n", "output": "data_image0\n_chemical_formula_structural MgFe5CuO8\n_chemical_formula_sum \"Mg1 Fe5 Cu1 O8\"\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7015 0.6714 0.5773 1.0000\n Fe Fe1 1.0000 0.1847 0.5271 0.4468 1.0000\n Fe Fe2 1.0000 0.9485 0.8957 0.7880 1.0000\n Fe Fe3 1.0000 0.9928 0.2862 0.0639 1.0000\n Fe Fe4 1.0000 0.1405 0.5425 0.2401 1.0000\n Fe Fe5 1.0000 0.5445 0.7160 0.2288 1.0000\n Cu Cu1 1.0000 0.6094 0.4042 0.6926 1.0000\n O O1 1.0000 0.2074 0.5219 0.8925 1.0000\n O O2 1.0000 0.7242 0.6626 0.8935 1.0000\n O O3 1.0000 0.7820 0.8847 0.1842 1.0000\n O O4 1.0000 0.8173 0.3992 0.4040 1.0000\n O O5 1.0000 0.4422 0.8568 0.8449 1.0000\n O O6 1.0000 0.2681 0.5613 0.4562 1.0000\n O O7 1.0000 0.3308 0.7799 0.7550 1.0000\n O O8 1.0000 0.8275 0.9264 0.7418 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ab5b2ce7-0c1d-448e-93b0-c27117b70dba", "mp_id": "mp-2228328", "action_prompt": "Rotate all surrounding atoms within 3.5328 angstrom of the center atom at index 16 by 111.5580 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn6(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O5F)2\n_chemical_formula_sum 'Mg1 Mn6 O10 F2'\n_cell_volume 214.9117\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8283 0.6636 0.5118 1\n Mn Mn1 1 0.0443 0.0311 0.0105 1\n Mn Mn2 1 0.3427 0.1551 0.5104 1\n Mn Mn3 1 0.0250 0.4971 0.5107 1\n Mn Mn4 1 0.6403 0.3031 0.0112 1\n Mn Mn5 1 0.3282 0.6810 0.0107 1\n Mn Mn6 1 0.6280 0.8315 0.5117 1\n O O7 1 0.1573 0.0588 0.5103 1\n O O8 1 0.0292 0.3213 0.0107 1\n O O9 1 0.9690 0.6629 0.0113 1\n O O10 1 0.6324 0.0125 0.0116 1\n O O11 1 0.5232 0.2854 0.5110 1\n O O12 1 0.2110 0.6274 0.5106 1\n O O13 1 0.4445 0.7077 0.5108 1\n O O14 1 0.7587 0.3639 0.5114 1\n O O15 1 0.6914 0.6778 0.0114 1\n O O16 1 0.3478 0.9792 0.0104 1\n F F17 1 0.3264 0.3539 0.0105 1\n F F18 1 0.9037 0.9639 0.5114 1\n", "output": "data_image0\n_chemical_formula_structural MgMn6O10F2\n_chemical_formula_sum \"Mg1 Mn6 O10 F2\"\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8283 0.6636 0.5118 1.0000\n Mn Mn1 1.0000 0.9767 0.5418 0.0105 1.0000\n Mn Mn2 1.0000 0.8582 0.0605 0.5104 1.0000\n Mn Mn3 1.0000 0.0250 0.4971 0.5107 1.0000\n Mn Mn4 1.0000 0.7545 0.5783 0.0113 1.0000\n Mn Mn5 1.0000 0.1821 0.0366 0.0107 1.0000\n Mn Mn6 1.0000 0.6280 0.8315 0.5117 1.0000\n O O1 1.0000 0.9203 0.3612 0.5103 1.0000\n O O2 1.0000 0.0292 0.3213 0.0107 1.0000\n O O3 1.0000 0.9690 0.6629 0.0113 1.0000\n O O4 1.0000 0.5858 0.6168 0.0116 1.0000\n O O5 1.0000 0.8196 0.7644 0.5110 1.0000\n O O6 1.0000 0.2258 0.2260 0.5106 1.0000\n O O7 1.0000 0.1230 0.8508 0.5108 1.0000\n O O8 1.0000 0.7587 0.3639 0.5114 1.0000\n O O9 1.0000 0.6914 0.6778 0.0114 1.0000\n O O10 1.0000 0.3478 0.9792 0.0104 1.0000\n F F1 1.0000 0.9876 0.0685 0.0105 1.0000\n F F2 1.0000 0.9037 0.9639 0.5114 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "12eef8fc-b868-4174-8ff2-ec4c21af54dd", "mp_id": "mp-2228374", "action_prompt": "Rotate all surrounding atoms within 3.0672 angstrom of the center atom at index 0 by 241.2244 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr4Mg(Co2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Mg(Co2O5)2\n_chemical_formula_sum 'Sr4 Mg1 Co4 O10'\n_cell_volume 285.2552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5788 0.0881 0.1733 1\n Sr Sr1 1 0.8888 0.4189 0.7626 1\n Sr Sr2 1 0.1597 0.6860 0.1663 1\n Sr Sr3 1 0.3297 0.8206 0.7708 1\n Mg Mg4 1 0.9557 0.4759 0.3213 1\n Co Co5 1 0.7470 0.8204 0.5160 1\n Co Co6 1 0.9637 0.0278 0.9601 1\n Co Co7 1 0.2536 0.1171 0.5198 1\n Co Co8 1 0.4900 0.4437 0.9621 1\n O O9 1 0.6056 0.5589 0.3265 1\n O O10 1 0.3219 0.3453 0.7216 1\n O O11 1 0.5731 0.1178 0.5019 1\n O O12 1 0.8506 0.8292 0.7103 1\n O O13 1 0.8437 0.3693 0.0903 1\n O O14 1 0.2463 0.2437 0.9639 1\n O O15 1 0.0464 0.1472 0.3357 1\n O O16 1 0.7592 0.8011 0.9653 1\n O O17 1 0.0992 0.8090 0.4897 1\n O O18 1 0.2736 0.7610 0.9925 1\n", "output": "data_image0\n_chemical_formula_structural Sr4MgCo4O10\n_chemical_formula_sum \"Sr4 Mg1 Co4 O10\"\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5788 0.0881 0.1733 1.0000\n Sr Sr2 1.0000 0.8888 0.4189 0.7626 1.0000\n Sr Sr3 1.0000 0.1597 0.6860 0.1663 1.0000\n Sr Sr4 1.0000 0.3297 0.8206 0.7708 1.0000\n Mg Mg1 1.0000 0.2257 0.3428 0.3213 1.0000\n Co Co1 1.0000 0.7470 0.8204 0.5160 1.0000\n Co Co2 1.0000 0.9637 0.0278 0.9601 1.0000\n Co Co3 1.0000 0.2536 0.1171 0.5198 1.0000\n Co Co4 1.0000 0.4900 0.4437 0.9621 1.0000\n O O1 1.0000 0.3888 0.0083 0.3265 1.0000\n O O2 1.0000 0.3219 0.3453 0.7216 1.0000\n O O3 1.0000 0.5731 0.1178 0.5019 1.0000\n O O4 1.0000 0.8506 0.8292 0.7103 1.0000\n O O5 1.0000 0.0158 0.2138 0.0903 1.0000\n O O6 1.0000 0.9545 0.9590 0.9639 1.0000\n O O7 1.0000 0.1408 0.6418 0.3357 1.0000\n O O8 1.0000 0.1189 0.2425 0.9653 1.0000\n O O9 1.0000 0.0992 0.8090 0.4897 1.0000\n O O10 1.0000 0.5177 0.8318 0.9925 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d1284a54-0817-4e86-95a6-488c242b292d", "mp_id": "mp-2228437", "action_prompt": "Rotate all surrounding atoms within 3.0006 angstrom of the center atom at index 12 by 98.8881 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTi4Bi2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi4Bi2O11\n_chemical_formula_sum 'Mg1 Ti4 Bi2 O11'\n_cell_volume 240.9496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.5000 1\n Ti Ti1 1 0.6431 0.2133 0.5005 1\n Ti Ti2 1 0.3569 0.7867 0.4995 1\n Ti Ti3 1 0.6587 0.8667 0.8159 1\n Ti Ti4 1 0.3413 0.1333 0.1841 1\n Bi Bi5 1 0.1128 0.6520 0.1224 1\n Bi Bi6 1 0.8872 0.3480 0.8776 1\n O O7 1 0.7103 0.6328 0.9466 1\n O O8 1 0.2897 0.3672 0.0534 1\n O O9 1 0.6451 0.0547 0.6550 1\n O O10 1 0.3549 0.9453 0.3450 1\n O O11 1 0.4823 0.3977 0.6376 1\n O O12 1 0.5177 0.6023 0.3624 1\n O O13 1 0.7930 0.1691 0.2449 1\n O O14 1 0.2070 0.8309 0.7551 1\n O O15 1 0.1477 0.2702 0.4344 1\n O O16 1 0.8523 0.7298 0.5656 1\n O O17 1 0.5000 0.0000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural MgTi4Bi2O11\n_chemical_formula_sum \"Mg1 Ti4 Bi2 O11\"\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4747 0.5131 0.1102 1.0000\n Ti Ti1 1.0000 0.6431 0.2133 0.5005 1.0000\n Ti Ti2 1.0000 0.1434 0.7920 0.3412 1.0000\n Ti Ti3 1.0000 0.6587 0.8667 0.8159 1.0000\n Ti Ti4 1.0000 0.3413 0.1333 0.1841 1.0000\n Bi Bi1 1.0000 0.1749 0.6505 0.1685 1.0000\n Bi Bi2 1.0000 0.8872 0.3480 0.8776 1.0000\n O O1 1.0000 0.7103 0.6328 0.9466 1.0000\n O O2 1.0000 0.2897 0.3672 0.0534 1.0000\n O O3 1.0000 0.6451 0.0547 0.6550 1.0000\n O O4 1.0000 0.3819 0.9446 0.3650 1.0000\n O O5 1.0000 0.0540 0.4084 0.3198 1.0000\n O O6 1.0000 0.5177 0.6023 0.3624 1.0000\n O O7 1.0000 0.7930 0.1691 0.2449 1.0000\n O O8 1.0000 0.2070 0.8309 0.7551 1.0000\n O O9 1.0000 0.1477 0.2702 0.4344 1.0000\n O O10 1.0000 0.8472 0.7300 0.5619 1.0000\n O O11 1.0000 0.5000 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a538dc00-a3f7-4a26-a572-67713285db15", "mp_id": "mp-2228500", "action_prompt": "Rotate all surrounding atoms within 2.5589 angstrom of the center atom at index 4 by 263.2659 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrMg(NiO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg(NiO2)4\n_chemical_formula_sum 'Sr1 Mg1 Ni4 O8'\n_cell_volume 164.7357\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5013 0.4986 0.5013 1\n Mg Mg1 1 0.8641 0.8287 0.8641 1\n Ni Ni2 1 0.0048 0.0123 0.0048 1\n Ni Ni3 1 0.4969 0.0013 0.4969 1\n Ni Ni4 1 0.4929 0.5013 0.0038 1\n Ni Ni5 1 0.0038 0.5013 0.4929 1\n O O6 1 0.7831 0.2240 0.7831 1\n O O7 1 0.2219 0.2395 0.7222 1\n O O8 1 0.2224 0.7606 0.2224 1\n O O9 1 0.7222 0.2395 0.2219 1\n O O10 1 0.2682 0.2904 0.2682 1\n O O11 1 0.7342 0.7159 0.7342 1\n O O12 1 0.7820 0.7646 0.2542 1\n O O13 1 0.2542 0.7646 0.7820 1\n", "output": "data_image0\n_chemical_formula_structural SrMgNi4O8\n_chemical_formula_sum \"Sr1 Mg1 Ni4 O8\"\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5013 0.4986 0.5013 1.0000\n Mg Mg1 1.0000 0.8641 0.8287 0.8641 1.0000\n Ni Ni1 1.0000 0.0048 0.0123 0.0048 1.0000\n Ni Ni2 1.0000 0.4969 0.0013 0.4969 1.0000\n Ni Ni3 1.0000 0.4929 0.5013 0.0038 1.0000\n Ni Ni4 1.0000 0.0038 0.5013 0.4929 1.0000\n O O1 1.0000 0.5999 0.5118 0.7831 1.0000\n O O2 1.0000 0.2219 0.2395 0.7222 1.0000\n O O3 1.0000 0.7289 0.3675 0.2224 1.0000\n O O4 1.0000 0.3834 0.1995 0.2219 1.0000\n O O5 1.0000 0.1881 0.6558 0.2682 1.0000\n O O6 1.0000 0.1648 0.2124 0.7342 1.0000\n O O7 1.0000 0.7820 0.7646 0.2542 1.0000\n O O8 1.0000 0.9515 0.7004 0.7820 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8e390436-a5b8-4f10-b103-0bd742d7685d", "mp_id": "mp-2228706", "action_prompt": "Rotate all surrounding atoms within 3.0407 angstrom of the center atom at index 12 by 133.0214 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb4MgMo2(SO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4MgMo2(SO)4\n_chemical_formula_sum 'Rb4 Mg1 Mo2 S4 O4'\n_cell_volume 424.3402\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3792 0.3481 0.6598 1\n Rb Rb1 1 0.1883 0.7194 0.8402 1\n Rb Rb2 1 0.6343 0.6860 0.3445 1\n Rb Rb3 1 0.8416 0.2898 0.1555 1\n Mg Mg4 1 0.3981 0.1481 0.2500 1\n Mo Mo5 1 0.8953 0.1453 0.7500 1\n Mo Mo6 1 0.1077 0.8577 0.2500 1\n S S7 1 0.2860 0.2926 0.9909 1\n S S8 1 0.8017 0.2951 0.5091 1\n S S9 1 0.7310 0.7500 0.0331 1\n S S10 1 0.2169 0.6979 0.4669 1\n O O11 1 0.8774 0.9149 0.6792 1\n O O12 1 0.7357 0.1982 0.8208 1\n O O13 1 0.1888 0.1162 0.3180 1\n O O14 1 0.2983 0.8709 0.1820 1\n", "output": "data_image0\n_chemical_formula_structural Rb4MgMo2S4O4\n_chemical_formula_sum \"Rb4 Mg1 Mo2 S4 O4\"\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.9963 0.3645 0.7288 1.0000\n Rb Rb2 1.0000 0.1883 0.7194 0.8402 1.0000\n Rb Rb3 1.0000 0.6343 0.6860 0.3445 1.0000\n Rb Rb4 1.0000 0.5371 0.6580 0.7028 1.0000\n Mg Mg1 1.0000 0.3981 0.1481 0.2500 1.0000\n Mo Mo1 1.0000 0.7924 0.2131 0.0350 1.0000\n Mo Mo2 1.0000 0.1077 0.8577 0.2500 1.0000\n S S1 1.0000 0.2860 0.2926 0.9909 1.0000\n S S2 1.0000 0.8017 0.2951 0.5091 1.0000\n S S3 1.0000 0.7310 0.7500 0.0331 1.0000\n S S4 1.0000 0.2169 0.6979 0.4669 1.0000\n O O1 1.0000 0.8774 0.9149 0.6792 1.0000\n O O2 1.0000 0.7357 0.1982 0.8208 1.0000\n O O3 1.0000 0.1888 0.1162 0.3180 1.0000\n O O4 1.0000 0.2983 0.8709 0.1820 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4c03e986-7ac4-47ec-b7a0-fdd7abf9880c", "mp_id": "mp-2228915", "action_prompt": "Rotate all surrounding atoms within 3.3030 angstrom of the center atom at index 10 by 189.9098 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgV5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV5O12\n_chemical_formula_sum 'Mg1 V5 O12'\n_cell_volume 256.2516\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0792 0.0648 0.7592 1\n V V1 1 0.2040 0.5827 0.7662 1\n V V2 1 0.3868 0.7786 0.2612 1\n V V3 1 0.6092 0.1923 0.7642 1\n V V4 1 0.7840 0.3746 0.2545 1\n V V5 1 0.9140 0.8965 0.2755 1\n O O6 1 0.0402 0.8080 0.6175 1\n O O7 1 0.0737 0.3613 0.7681 1\n O O8 1 0.1797 0.9411 0.1491 1\n O O9 1 0.3690 0.6267 0.5441 1\n O O10 1 0.3818 0.0760 0.7464 1\n O O11 1 0.3595 0.6259 0.0574 1\n O O12 1 0.6326 0.3573 0.9611 1\n O O13 1 0.6233 0.8982 0.2880 1\n O O14 1 0.6256 0.3316 0.4645 1\n O O15 1 0.8046 0.0228 0.8894 1\n O O16 1 0.8947 0.6062 0.2306 1\n O O17 1 0.9562 0.1832 0.3593 1\n", "output": "data_image0\n_chemical_formula_structural MgV5O12\n_chemical_formula_sum \"Mg1 V5 O12\"\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6932 0.0566 0.7984 1.0000\n V V1 1.0000 0.2040 0.5827 0.7662 1.0000\n V V2 1.0000 0.4175 0.5782 0.2141 1.0000\n V V3 1.0000 0.1731 0.2093 0.6836 1.0000\n V V4 1.0000 0.7840 0.3746 0.2545 1.0000\n V V5 1.0000 0.9140 0.8965 0.2755 1.0000\n O O1 1.0000 0.8462 0.7372 0.9542 1.0000\n O O2 1.0000 0.7561 0.3553 0.7970 1.0000\n O O3 1.0000 0.6399 0.6851 0.3665 1.0000\n O O4 1.0000 0.3690 0.6267 0.5440 1.0000\n O O5 1.0000 0.3818 0.0760 0.7464 1.0000\n O O6 1.0000 0.3786 0.3419 0.4081 1.0000\n O O7 1.0000 0.2169 0.4549 0.4972 1.0000\n O O8 1.0000 0.2018 0.7189 0.1411 1.0000\n O O9 1.0000 0.1262 0.2266 0.9640 1.0000\n O O10 1.0000 0.9639 0.1002 0.5213 1.0000\n O O11 1.0000 0.8947 0.6062 0.2306 1.0000\n O O12 1.0000 0.7387 0.0507 0.9895 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8bdd986a-d4eb-48d4-a46a-75a240dd1b19", "mp_id": "mp-2228929", "action_prompt": "Rotate all surrounding atoms within 2.1858 angstrom of the center atom at index 14 by 194.5298 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2Mg(NiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mg(NiO2)5\n_chemical_formula_sum 'Na2 Mg1 Ni5 O10'\n_cell_volume 192.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8873 0.9978 0.4072 1\n Na Na1 1 0.7274 0.5735 0.2530 1\n Mg Mg2 1 0.3115 0.7851 0.8468 1\n Ni Ni3 1 0.9918 0.0133 0.9885 1\n Ni Ni4 1 0.1890 0.4130 0.1926 1\n Ni Ni5 1 0.3831 0.8141 0.3931 1\n Ni Ni6 1 0.5745 0.2093 0.6144 1\n Ni Ni7 1 0.7876 0.6097 0.7984 1\n O O8 1 0.2441 0.0738 0.0500 1\n O O9 1 0.1366 0.7581 0.3245 1\n O O10 1 0.3337 0.0980 0.5537 1\n O O11 1 0.4376 0.5289 0.2415 1\n O O12 1 0.0498 0.7303 0.8353 1\n O O13 1 0.9320 0.3238 0.1182 1\n O O14 1 0.5015 0.5504 0.7289 1\n O O15 1 0.6294 0.8864 0.4695 1\n O O16 1 0.8264 0.2913 0.6625 1\n O O17 1 0.7622 0.9072 0.9618 1\n", "output": "data_image0\n_chemical_formula_structural Na2MgNi5O10\n_chemical_formula_sum \"Na2 Mg1 Ni5 O10\"\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8873 0.9978 0.4072 1.0000\n Na Na2 1.0000 0.7274 0.5735 0.2530 1.0000\n Mg Mg1 1.0000 0.7932 0.3279 0.8468 1.0000\n Ni Ni1 1.0000 0.9918 0.0133 0.9885 1.0000\n Ni Ni2 1.0000 0.1890 0.4130 0.1926 1.0000\n Ni Ni3 1.0000 0.4344 0.4941 0.3931 1.0000\n Ni Ni4 1.0000 0.3021 0.9247 0.6144 1.0000\n Ni Ni5 1.0000 0.2936 0.3447 0.7984 1.0000\n O O1 1.0000 0.2441 0.0738 0.0500 1.0000\n O O2 1.0000 0.1366 0.7581 0.3245 1.0000\n O O3 1.0000 0.3337 0.0980 0.5537 1.0000\n O O4 1.0000 0.4376 0.5289 0.2415 1.0000\n O O5 1.0000 0.0498 0.7303 0.8353 1.0000\n O O6 1.0000 0.9320 0.3238 0.1182 1.0000\n O O7 1.0000 0.5015 0.5504 0.7289 1.0000\n O O8 1.0000 0.6294 0.8864 0.4695 1.0000\n O O9 1.0000 0.8264 0.2913 0.6625 1.0000\n O O10 1.0000 0.7622 0.9072 0.9618 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b929dc08-1c67-41cf-854c-fd9cb8eb70c4", "mp_id": "mp-2229660", "action_prompt": "Rotate all surrounding atoms within 3.8625 angstrom of the center atom at index 2 by 196.5066 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na6MgMo2(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6MgMo2(NO3)2\n_chemical_formula_sum 'Na6 Mg1 Mo2 N2 O6'\n_cell_volume 268.9129\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5423 0.8321 0.0000 1\n Na Na1 1 0.4871 0.3196 0.2624 1\n Na Na2 1 0.4871 0.3196 0.7376 1\n Na Na3 1 0.0375 0.7072 0.8039 1\n Na Na4 1 0.9794 0.0795 0.5000 1\n Na Na5 1 0.0375 0.7072 0.1961 1\n Mg Mg6 1 0.8915 0.5386 0.5000 1\n Mo Mo7 1 0.4776 0.8056 0.5000 1\n Mo Mo8 1 0.9925 0.2056 0.0000 1\n N N9 1 0.6947 0.1681 0.0000 1\n N N10 1 0.1571 0.7529 0.5000 1\n O O11 1 0.6660 0.6414 0.6955 1\n O O12 1 0.0676 0.3448 0.7764 1\n O O13 1 0.0676 0.3448 0.2235 1\n O O14 1 0.6660 0.6414 0.3045 1\n O O15 1 0.1413 0.9504 0.0000 1\n O O16 1 0.5662 0.0993 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Na6MgMo2N2O6\n_chemical_formula_sum \"Na6 Mg1 Mo2 N2 O6\"\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5543 0.5982 0.3122 1.0000\n Na Na2 1.0000 0.4886 0.1714 0.1934 1.0000\n Na Na3 1.0000 0.4871 0.3196 0.7376 1.0000\n Na Na4 1.0000 0.0447 0.9687 0.5737 1.0000\n Na Na5 1.0000 0.9756 0.4757 0.0277 1.0000\n Na Na6 1.0000 0.0375 0.7072 0.1961 1.0000\n Mg Mg1 1.0000 0.8964 0.0355 0.9088 1.0000\n Mo Mo1 1.0000 0.4875 0.7795 0.8397 1.0000\n Mo Mo2 1.0000 0.9925 0.1989 0.4744 1.0000\n N N1 1.0000 0.6941 0.2349 0.4841 1.0000\n N N2 1.0000 0.1660 0.8301 0.8533 1.0000\n O O1 1.0000 0.6722 0.9979 0.6947 1.0000\n O O2 1.0000 0.0680 0.3075 0.6939 1.0000\n O O3 1.0000 0.0676 0.3448 0.2235 1.0000\n O O4 1.0000 0.6660 0.6414 0.3045 1.0000\n O O5 1.0000 0.1555 0.4848 0.2816 1.0000\n O O6 1.0000 0.5628 0.4567 0.0225 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c55f44ca-0e9f-4e36-b159-41cb28d6dd33", "mp_id": "mp-2230032", "action_prompt": "Rotate all surrounding atoms within 2.1732 angstrom of the center atom at index 0 by 307.3345 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe4(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(TeO6)2\n_chemical_formula_sum 'Mg1 Fe4 Te2 O12'\n_cell_volume 246.4289\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8103 0.8112 0.5000 1\n Fe Fe1 1 0.0895 0.0899 0.3164 1\n Fe Fe2 1 0.4959 0.4968 0.8412 1\n Fe Fe3 1 0.0895 0.0899 0.6836 1\n Fe Fe4 1 0.4960 0.4969 0.1587 1\n Te Te5 1 0.9270 0.9283 -0.0000 1\n Te Te6 1 0.4739 0.4744 0.5000 1\n O O7 1 0.6400 0.6412 0.6521 1\n O O8 1 0.3257 0.3255 0.6632 1\n O O9 1 0.6400 0.6412 0.3479 1\n O O10 1 0.1792 0.8039 0.1562 1\n O O11 1 0.8040 0.1811 0.1561 1\n O O12 1 0.8040 0.1811 0.8439 1\n O O13 1 0.3529 0.3526 0.0000 1\n O O14 1 0.1833 0.7911 0.5000 1\n O O15 1 0.7910 0.1843 0.5000 1\n O O16 1 0.1792 0.8039 0.8438 1\n O O17 1 0.3256 0.3255 0.3368 1\n O O18 1 0.6983 0.7007 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural MgFe4Te2O12\n_chemical_formula_sum \"Mg1 Fe4 Te2 O12\"\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8103 0.8112 0.5000 1.0000\n Fe Fe1 1.0000 0.0895 0.0899 0.3164 1.0000\n Fe Fe2 1.0000 0.4959 0.4968 0.8412 1.0000\n Fe Fe3 1.0000 0.0895 0.0899 0.6836 1.0000\n Fe Fe4 1.0000 0.4960 0.4969 0.1587 1.0000\n Te Te1 1.0000 0.9270 0.9283 1.0000 1.0000\n Te Te2 1.0000 0.4739 0.4744 0.5000 1.0000\n O O1 1.0000 0.5351 0.8803 0.6521 1.0000\n O O2 1.0000 0.3257 0.3255 0.6632 1.0000\n O O3 1.0000 0.5351 0.8804 0.3479 1.0000\n O O4 1.0000 0.1792 0.8039 0.1562 1.0000\n O O5 1.0000 0.8040 0.1811 0.1561 1.0000\n O O6 1.0000 0.8040 0.1811 0.8439 1.0000\n O O7 1.0000 0.3529 0.3526 0.0000 1.0000\n O O8 1.0000 0.2926 0.3161 0.5000 1.0000\n O O9 1.0000 0.2821 0.5678 0.5000 1.0000\n O O10 1.0000 0.1792 0.8039 0.8438 1.0000\n O O11 1.0000 0.3256 0.3255 0.3368 1.0000\n O O12 1.0000 0.6983 0.7007 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "06a947f5-a1a1-4ae0-b6a9-57d9f32e2d39", "mp_id": "mp-2230094", "action_prompt": "Rotate all surrounding atoms within 2.0289 angstrom of the center atom at index 6 by 86.8011 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn5Cr2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn5Cr2O12\n_chemical_formula_sum 'Mg1 Mn5 Cr2 O12'\n_cell_volume 227.6029\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8292 0.2942 0.5141 1\n Mn Mn1 1 0.0813 0.0805 0.2398 1\n Mn Mn2 1 0.0073 0.5472 0.9769 1\n Mn Mn3 1 0.5054 0.0021 0.5136 1\n Mn Mn4 1 0.4172 0.4244 0.2411 1\n Mn Mn5 1 0.5804 0.5652 0.7561 1\n Cr Cr6 1 0.2694 0.2551 0.7515 1\n Cr Cr7 1 0.7466 0.7490 0.2483 1\n O O8 1 0.9841 0.2676 0.8711 1\n O O9 1 0.2543 0.9724 0.6289 1\n O O10 1 0.1044 0.3268 0.3747 1\n O O11 1 0.3636 0.1676 0.1377 1\n O O12 1 0.3155 0.5181 0.8534 1\n O O13 1 0.5408 0.2972 0.6372 1\n O O14 1 0.4658 0.6951 0.3499 1\n O O15 1 0.7367 0.4651 0.1398 1\n O O16 1 0.6006 0.8372 0.8651 1\n O O17 1 0.8338 0.5938 0.6243 1\n O O18 1 0.7442 0.0443 0.3785 1\n O O19 1 0.0231 0.7882 0.1419 1\n", "output": "data_image0\n_chemical_formula_structural MgMn5Cr2O12\n_chemical_formula_sum \"Mg1 Mn5 Cr2 O12\"\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8292 0.2942 0.5141 1.0000\n Mn Mn1 1.0000 0.0813 0.0805 0.2398 1.0000\n Mn Mn2 1.0000 0.0073 0.5472 0.9769 1.0000\n Mn Mn3 1.0000 0.5054 0.0021 0.5136 1.0000\n Mn Mn4 1.0000 0.4172 0.4244 0.2411 1.0000\n Mn Mn5 1.0000 0.5804 0.5652 0.7561 1.0000\n Cr Cr1 1.0000 0.2694 0.2551 0.7515 1.0000\n Cr Cr2 1.0000 0.7466 0.7490 0.2483 1.0000\n O O1 1.0000 0.8525 0.0449 0.8711 1.0000\n O O2 1.0000 0.2543 0.9724 0.6289 1.0000\n O O3 1.0000 0.1044 0.3268 0.3747 1.0000\n O O4 1.0000 0.3636 0.1676 0.1377 1.0000\n O O5 1.0000 0.9536 0.4223 0.8534 1.0000\n O O6 1.0000 0.5408 0.2972 0.6372 1.0000\n O O7 1.0000 0.4658 0.6951 0.3499 1.0000\n O O8 1.0000 0.7367 0.4651 0.1398 1.0000\n O O9 1.0000 0.4137 0.9852 0.8651 1.0000\n O O10 1.0000 0.8338 0.5938 0.6243 1.0000\n O O11 1.0000 0.7442 0.0443 0.3785 1.0000\n O O12 1.0000 0.0231 0.7882 0.1419 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e6bac612-9e6e-4cac-ba37-ab31b05e95d6", "mp_id": "mp-2230252", "action_prompt": "Rotate all surrounding atoms within 3.2570 angstrom of the center atom at index 13 by 132.6511 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn2(SbO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(SbO3)4\n_chemical_formula_sum 'Mg1 Mn2 Sb4 O12'\n_cell_volume 246.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0001 0.5001 0.7594 1\n Mn Mn1 1 0.9999 0.9999 0.3181 1\n Mn Mn2 1 0.5002 0.5002 0.8827 1\n Sb Sb3 1 0.0001 0.0001 0.0131 1\n Sb Sb4 1 1.0000 0.0000 0.6205 1\n Sb Sb5 1 0.5000 0.5000 0.1749 1\n Sb Sb6 1 0.4999 0.4999 0.4858 1\n O O7 1 0.1713 0.7759 0.8685 1\n O O8 1 0.1972 0.7956 0.1610 1\n O O9 1 0.2213 0.8173 0.4790 1\n O O10 1 0.3045 0.2862 0.0298 1\n O O11 1 0.3132 0.3250 0.3290 1\n O O12 1 0.2821 0.3412 0.6338 1\n O O13 1 0.6957 0.7140 0.0299 1\n O O14 1 0.6868 0.6749 0.3290 1\n O O15 1 0.7172 0.6583 0.6340 1\n O O16 1 0.8029 0.2045 0.1610 1\n O O17 1 0.8290 0.2243 0.8685 1\n O O18 1 0.7785 0.1825 0.4790 1\n", "output": "data_image0\n_chemical_formula_structural MgMn2Sb4O12\n_chemical_formula_sum \"Mg1 Mn2 Sb4 O12\"\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0001 0.5001 0.7594 1.0000\n Mn Mn1 1.0000 0.9999 0.9999 0.3181 1.0000\n Mn Mn2 1.0000 0.4314 0.1668 0.5273 1.0000\n Sb Sb1 1.0000 0.9514 0.1719 0.2930 1.0000\n Sb Sb2 1.0000 1.0000 0.0000 0.6205 1.0000\n Sb Sb3 1.0000 0.4759 0.0813 0.0070 1.0000\n Sb Sb4 1.0000 0.4999 0.4999 0.4858 1.0000\n O O1 1.0000 0.1226 0.9583 0.4397 1.0000\n O O2 1.0000 0.1946 0.8598 0.9122 1.0000\n O O3 1.0000 0.2213 0.8173 0.4790 1.0000\n O O4 1.0000 0.2747 0.0037 0.1808 1.0000\n O O5 1.0000 0.3132 0.3250 0.3290 1.0000\n O O6 1.0000 0.2821 0.3412 0.6338 1.0000\n O O7 1.0000 0.6957 0.7140 0.0299 1.0000\n O O8 1.0000 0.6651 0.1992 0.8409 1.0000\n O O9 1.0000 0.7172 0.6583 0.6340 1.0000\n O O10 1.0000 0.7591 0.2602 0.1207 1.0000\n O O11 1.0000 0.7419 0.3319 0.6343 1.0000\n O O12 1.0000 0.7785 0.1825 0.4790 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9aa8eb26-d709-40a2-b575-8572fe14cd44", "mp_id": "mp-2230521", "action_prompt": "Rotate all surrounding atoms within 2.3693 angstrom of the center atom at index 6 by 299.8969 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgFe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6O7F5\n_chemical_formula_sum 'Mg1 Fe6 O7 F5'\n_cell_volume 230.7912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0063 0.5100 0.3272 1\n Fe Fe1 1 0.9674 0.0040 0.0086 1\n Fe Fe2 1 0.0529 0.0274 0.3329 1\n Fe Fe3 1 0.0113 0.9830 0.6557 1\n Fe Fe4 1 0.5441 0.4009 0.1367 1\n Fe Fe5 1 0.4510 0.5352 0.8327 1\n Fe Fe6 1 0.4434 0.5593 0.5154 1\n O O7 1 0.1705 0.7833 0.4917 1\n O O8 1 0.3084 0.2600 0.9879 1\n O O9 1 0.3364 0.3522 0.3257 1\n O O10 1 0.2975 0.3013 0.6666 1\n O O11 1 0.6737 0.6936 0.0004 1\n O O12 1 0.6741 0.7238 0.6661 1\n O O13 1 0.8394 0.2202 0.1746 1\n F F14 1 0.1416 0.7807 0.1582 1\n F F15 1 0.1660 0.7864 0.8288 1\n F F16 1 0.7180 0.7162 0.3403 1\n F F17 1 0.8420 0.1627 0.8331 1\n F F18 1 0.8561 0.2275 0.4960 1\n", "output": "data_image0\n_chemical_formula_structural MgFe6O7F5\n_chemical_formula_sum \"Mg1 Fe6 O7 F5\"\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0063 0.5100 0.3272 1.0000\n Fe Fe1 1.0000 0.9674 0.0040 0.0086 1.0000\n Fe Fe2 1.0000 0.0529 0.0274 0.3329 1.0000\n Fe Fe3 1.0000 0.0113 0.9830 0.6557 1.0000\n Fe Fe4 1.0000 0.5441 0.4009 0.1367 1.0000\n Fe Fe5 1.0000 0.4510 0.5352 0.8327 1.0000\n Fe Fe6 1.0000 0.4434 0.5593 0.5154 1.0000\n O O1 1.0000 0.3731 0.7836 0.3480 1.0000\n O O2 1.0000 0.3084 0.2600 0.9879 1.0000\n O O3 1.0000 0.6616 0.3521 0.3777 1.0000\n O O4 1.0000 0.1247 0.3016 0.5449 1.0000\n O O5 1.0000 0.6737 0.6936 0.0004 1.0000\n O O6 1.0000 0.3373 0.7238 0.6974 1.0000\n O O7 1.0000 0.8394 0.2202 0.1746 1.0000\n F F1 1.0000 0.1416 0.7807 0.1582 1.0000\n F F2 1.0000 0.1660 0.7864 0.8288 1.0000\n F F3 1.0000 0.8484 0.7157 0.5457 1.0000\n F F4 1.0000 0.8420 0.1627 0.8331 1.0000\n F F5 1.0000 0.8561 0.2275 0.4960 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b514836e-22a7-4796-a2fc-662904d4b7ec", "mp_id": "mp-2230812", "action_prompt": "Rotate all surrounding atoms within 2.4367 angstrom of the center atom at index 6 by 60.7280 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgTi2Tl2W2(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi2Tl2W2(O5F)2\n_chemical_formula_sum 'Mg1 Ti2 Tl2 W2 O10 F2'\n_cell_volume 295.6078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6815 0.7668 0.7668 1\n Ti Ti1 1 0.0117 0.0129 0.0129 1\n Ti Ti2 1 0.4979 0.0276 0.0276 1\n Tl Tl3 1 0.4165 0.4141 0.4141 1\n Tl Tl4 1 0.7505 0.5337 0.5337 1\n W W5 1 0.0038 0.0016 0.5127 1\n W W6 1 0.0038 0.5127 0.0016 1\n O O7 1 0.0518 0.0611 0.6932 1\n O O8 1 0.0518 0.6932 0.0611 1\n O O9 1 0.0422 0.6765 0.6765 1\n O O10 1 0.3230 0.3087 0.9370 1\n O O11 1 0.3230 0.9370 0.3087 1\n O O12 1 0.6783 0.0599 0.6904 1\n O O13 1 0.6783 0.6904 0.0599 1\n O O14 1 0.9122 0.3246 0.3246 1\n O O15 1 0.9571 0.3025 0.9408 1\n O O16 1 0.9571 0.9408 0.3025 1\n F F17 1 0.6873 0.0796 0.0796 1\n F F18 1 0.3423 0.9152 0.9152 1\n", "output": "data_image0\n_chemical_formula_structural MgTi2Tl2W2O10F2\n_chemical_formula_sum \"Mg1 Ti2 Tl2 W2 O10 F2\"\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6815 0.7668 0.7668 1.0000\n Ti Ti1 1.0000 0.0117 0.0129 0.0129 1.0000\n Ti Ti2 1.0000 0.4979 0.0276 0.0276 1.0000\n Tl Tl1 1.0000 0.4165 0.4141 0.4141 1.0000\n Tl Tl2 1.0000 0.7505 0.5337 0.5337 1.0000\n W W1 1.0000 0.0038 0.0016 0.5127 1.0000\n W W2 1.0000 0.0038 0.5127 0.0016 1.0000\n O O1 1.0000 0.0518 0.0611 0.6932 1.0000\n O O2 1.0000 0.2545 0.4135 0.0611 1.0000\n O O3 1.0000 0.4317 0.9952 0.6765 1.0000\n O O4 1.0000 0.4342 0.5387 0.9370 1.0000\n O O5 1.0000 0.3230 0.9370 0.3087 1.0000\n O O6 1.0000 0.6783 0.0599 0.6904 1.0000\n O O7 1.0000 0.8917 0.7650 0.0599 1.0000\n O O8 1.0000 0.8497 0.3542 0.3246 1.0000\n O O9 1.0000 0.0774 0.8790 0.9408 1.0000\n O O10 1.0000 0.9571 0.9408 0.3025 1.0000\n F F1 1.0000 0.6873 0.0796 0.0796 1.0000\n F F2 1.0000 0.3423 0.9152 0.9152 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b4f6d08a-caff-40ad-9b71-c930cb5b7018", "mp_id": "mp-2231004", "action_prompt": "Rotate all surrounding atoms within 3.9352 angstrom of the center atom at index 17 by 279.6261 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 223.2097\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5034 0.9782 0.5047 1\n Mn Mn1 1 0.8546 0.6887 0.6867 1\n Mn Mn2 1 0.6899 0.3593 0.3347 1\n Mn Mn3 1 0.2729 0.6014 0.6533 1\n Mn Mn4 1 0.1352 0.2924 0.3120 1\n Mn Mn5 1 0.4958 0.9857 0.0011 1\n Mn Mn6 1 0.0056 0.0299 0.9745 1\n O O7 1 0.6749 0.0324 0.6436 1\n O O8 1 0.3144 0.3389 0.9708 1\n O O9 1 0.9549 0.2419 0.2064 1\n O O10 1 0.0295 0.8014 0.7862 1\n O O11 1 0.4312 0.3810 0.4402 1\n O O12 1 0.3358 0.9325 0.3673 1\n O O13 1 0.6703 0.6410 0.0252 1\n O O14 1 0.0193 0.3300 0.6729 1\n F F15 1 0.3188 0.8964 0.8581 1\n F F16 1 0.6539 0.6051 0.5519 1\n F F17 1 0.6952 0.0727 0.1442 1\n F F18 1 0.0158 0.7196 0.2948 1\n", "output": "data_image0\n_chemical_formula_structural MgMn6O8F4\n_chemical_formula_sum \"Mg1 Mn6 O8 F4\"\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1639 0.9928 0.4500 1.0000\n Mn Mn1 1.0000 0.0423 0.6046 0.0007 1.0000\n Mn Mn2 1.0000 0.4559 0.3479 0.3775 1.0000\n Mn Mn3 1.0000 0.2729 0.6014 0.6533 1.0000\n Mn Mn4 1.0000 0.1352 0.2924 0.3120 1.0000\n Mn Mn5 1.0000 0.5591 0.9547 0.1167 1.0000\n Mn Mn6 1.0000 0.1929 0.4048 0.5748 1.0000\n O O1 1.0000 0.3192 0.0930 0.4172 1.0000\n O O2 1.0000 0.0368 0.5487 0.1873 1.0000\n O O3 1.0000 0.5412 0.1194 0.6637 1.0000\n O O4 1.0000 0.0925 0.0625 0.8114 1.0000\n O O5 1.0000 0.4175 0.4864 0.0469 1.0000\n O O6 1.0000 0.3197 0.0098 0.0785 1.0000\n O O7 1.0000 0.6143 0.5771 0.2641 1.0000\n O O8 1.0000 0.3325 0.6370 0.5266 1.0000\n F F1 1.0000 0.3188 0.8964 0.8581 1.0000\n F F2 1.0000 0.2147 0.6021 0.5628 1.0000\n F F3 1.0000 0.6952 0.0727 0.1442 1.0000\n F F4 1.0000 0.5076 0.9487 0.4391 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "60c84621-49c7-41e8-9f37-d86700c58bab", "mp_id": "mp-2231286", "action_prompt": "Rotate all surrounding atoms within 2.4328 angstrom of the center atom at index 13 by 103.1198 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 224.2856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8200 0.1811 0.6758 1\n Mn Mn1 1 0.8305 0.6764 0.6651 1\n Mn Mn2 1 0.6993 0.4181 0.2417 1\n Mn Mn3 1 0.3294 0.7226 0.6193 1\n Mn Mn4 1 0.1687 0.3162 0.3294 1\n Mn Mn5 1 0.4886 0.0104 0.0290 1\n Mn Mn6 1 0.9778 0.9238 0.0859 1\n O O7 1 0.2969 0.3133 0.0155 1\n O O8 1 0.6484 0.5331 0.5690 1\n O O9 1 0.9537 0.1781 0.3097 1\n O O10 1 0.7189 0.1643 0.0428 1\n O O11 1 0.0077 0.8298 0.7534 1\n O O12 1 0.3479 0.9980 0.3598 1\n O O13 1 0.6814 0.6939 0.0071 1\n O O14 1 0.9900 0.6420 0.3325 1\n F F15 1 0.6123 0.0383 0.6643 1\n F F16 1 0.2863 0.8522 0.9518 1\n F F17 1 0.3723 0.4487 0.3971 1\n F F18 1 0.0384 0.3097 0.6891 1\n", "output": "data_image0\n_chemical_formula_structural MgMn6O8F4\n_chemical_formula_sum \"Mg1 Mn6 O8 F4\"\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8200 0.1811 0.6758 1.0000\n Mn Mn1 1.0000 0.0749 0.7049 0.2118 1.0000\n Mn Mn2 1.0000 0.5882 0.4369 0.9446 1.0000\n Mn Mn3 1.0000 0.3294 0.7226 0.6193 1.0000\n Mn Mn4 1.0000 0.1687 0.3162 0.3294 1.0000\n Mn Mn5 1.0000 0.0238 0.0415 0.5343 1.0000\n Mn Mn6 1.0000 0.9778 0.9238 0.0859 1.0000\n O O1 1.0000 0.2969 0.3133 0.0155 1.0000\n O O2 1.0000 0.6484 0.5331 0.5690 1.0000\n O O3 1.0000 0.9537 0.1781 0.3097 1.0000\n O O4 1.0000 0.7189 0.1643 0.0428 1.0000\n O O5 1.0000 0.0077 0.8298 0.7534 1.0000\n O O6 1.0000 0.3479 0.9980 0.3598 1.0000\n O O7 1.0000 0.6814 0.6939 0.0071 1.0000\n O O8 1.0000 0.9900 0.6420 0.3325 1.0000\n F F1 1.0000 0.6123 0.0383 0.6643 1.0000\n F F2 1.0000 0.2863 0.8522 0.9518 1.0000\n F F3 1.0000 0.3723 0.4487 0.3971 1.0000\n F F4 1.0000 0.0384 0.3097 0.6891 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c06290bb-eb87-4ee6-b6d4-72be0d02004d", "mp_id": "mp-2232282", "action_prompt": "Rotate all surrounding atoms within 3.1321 angstrom of the center atom at index 7 by 196.6071 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2Mg(CuO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(CuO2)4\n_chemical_formula_sum 'Sm2 Mg1 Cu4 O8'\n_cell_volume 189.0648\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8753 0.1248 0.7501 1\n Sm Sm1 1 0.1247 0.8754 0.2501 1\n Mg Mg2 1 0.3757 0.6237 0.7498 1\n Cu Cu3 1 0.5145 0.0638 0.0764 1\n Cu Cu4 1 0.5628 0.5133 0.0776 1\n Cu Cu5 1 0.9358 0.4383 0.4238 1\n Cu Cu6 1 0.4865 0.4853 0.4220 1\n O O7 1 0.7272 0.5292 0.9024 1\n O O8 1 0.1751 0.8721 0.9014 1\n O O9 1 0.2697 0.4723 0.1194 1\n O O10 1 0.8498 0.1481 0.1201 1\n O O11 1 0.5275 0.1500 0.3795 1\n O O12 1 0.8525 0.7306 0.3808 1\n O O13 1 0.1271 0.2729 0.5979 1\n O O14 1 0.4710 0.8251 0.5987 1\n", "output": "data_image0\n_chemical_formula_structural Sm2MgCu4O8\n_chemical_formula_sum \"Sm2 Mg1 Cu4 O8\"\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0706 0.9203 0.1420 1.0000\n Sm Sm2 1.0000 0.6664 0.9144 0.3350 1.0000\n Mg Mg1 1.0000 0.5004 0.3705 0.9996 1.0000\n Cu Cu1 1.0000 0.5145 0.0638 0.0764 1.0000\n Cu Cu2 1.0000 0.3121 0.2516 0.5789 1.0000\n Cu Cu3 1.0000 0.9358 0.4383 0.4238 1.0000\n Cu Cu4 1.0000 0.9278 0.4057 0.3063 1.0000\n O O1 1.0000 0.7272 0.5292 0.9024 1.0000\n O O2 1.0000 0.1751 0.8721 0.9014 1.0000\n O O3 1.0000 0.9870 0.3117 0.5566 1.0000\n O O4 1.0000 0.6125 0.6691 0.6487 1.0000\n O O5 1.0000 0.0549 0.7599 0.4367 1.0000\n O O6 1.0000 0.2963 0.1207 0.2698 1.0000\n O O7 1.0000 0.1271 0.2729 0.5979 1.0000\n O O8 1.0000 0.4710 0.8251 0.5987 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "010ce7fb-4b48-45e5-8202-8c0a8c1804bf", "mp_id": "mp-2239868", "action_prompt": "Rotate all surrounding atoms within 3.8295 angstrom of the center atom at index 8 by 153.8388 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2MgFeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgFeWO6\n_chemical_formula_sum 'Ba2 Mg1 Fe1 W1 O6'\n_cell_volume 179.7149\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5001 0.8148 0.3146 1\n Ba Ba1 1 0.5005 0.1856 0.6857 1\n Mg Mg2 1 0.4998 0.4997 0.0002 1\n Fe Fe3 1 0.9995 0.4995 0.4995 1\n W W4 1 0.9997 0.9996 0.0001 1\n O O5 1 0.4877 0.7338 0.7485 1\n O O6 1 0.9862 0.7337 0.2471 1\n O O7 1 0.0132 0.2661 0.7525 1\n O O8 1 0.5118 0.2655 0.2518 1\n O O9 1 0.9989 0.1902 0.1922 1\n O O10 1 0.0026 0.8113 0.8079 1\n", "output": "data_image0\n_chemical_formula_structural Ba2MgFeWO6\n_chemical_formula_sum \"Ba2 Mg1 Fe1 W1 O6\"\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3572 0.8406 0.4290 1.0000\n Ba Ba2 1.0000 0.5676 0.0326 0.0060 1.0000\n Mg Mg1 1.0000 0.7805 0.6065 0.4745 1.0000\n Fe Fe1 1.0000 0.2800 0.3692 0.9211 1.0000\n W W1 1.0000 0.8326 0.0812 0.3621 1.0000\n O O1 1.0000 0.4877 0.7338 0.7485 1.0000\n O O2 1.0000 0.5504 0.7108 0.1451 1.0000\n O O3 1.0000 0.3748 0.1620 0.2906 1.0000\n O O4 1.0000 0.5118 0.2655 0.2518 1.0000\n O O5 1.0000 0.7150 0.1391 0.9654 1.0000\n O O6 1.0000 0.2102 0.7351 0.4695 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7bcefb14-d13e-4148-8d71-b94ea5934def", "mp_id": "mp-2240173", "action_prompt": "Rotate all surrounding atoms within 3.1008 angstrom of the center atom at index 3 by 298.5662 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TmMgSb(PbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMgSb(PbO3)2\n_chemical_formula_sum 'Tm1 Mg1 Sb1 Pb2 O6'\n_cell_volume 196.8509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0071 0.0071 0.0071 1\n Mg Mg1 1 0.6402 0.6402 0.6402 1\n Sb Sb2 1 0.4305 0.4305 0.4305 1\n Pb Pb3 1 0.8537 0.8537 0.8537 1\n Pb Pb4 1 0.2672 0.2672 0.2672 1\n O O5 1 0.3879 0.0836 0.6616 1\n O O6 1 0.6616 0.3879 0.0836 1\n O O7 1 0.0836 0.6616 0.3879 1\n O O8 1 0.6943 0.8535 0.2456 1\n O O9 1 0.2456 0.6943 0.8535 1\n O O10 1 0.8535 0.2456 0.6943 1\n", "output": "data_image0\n_chemical_formula_structural TmMgSbPb2O6\n_chemical_formula_sum \"Tm1 Mg1 Sb1 Pb2 O6\"\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.3879 0.6011 0.2966 1.0000\n Mg Mg1 1.0000 0.6402 0.6402 0.6402 1.0000\n Sb Sb1 1.0000 0.4305 0.4305 0.4305 1.0000\n Pb Pb1 1.0000 0.8537 0.8537 0.8537 1.0000\n Pb Pb2 1.0000 0.2672 0.2672 0.2672 1.0000\n O O1 1.0000 0.3879 0.0836 0.6616 1.0000\n O O2 1.0000 0.6616 0.3879 0.0836 1.0000\n O O3 1.0000 0.0836 0.6616 0.3879 1.0000\n O O4 1.0000 0.2305 0.4398 0.3212 1.0000\n O O5 1.0000 0.2505 0.8410 0.6998 1.0000\n O O6 1.0000 0.7510 0.9581 0.1280 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e23ced6f-7182-4e81-8499-5cd4f758acef", "mp_id": "mp-2241358", "action_prompt": "Rotate all surrounding atoms within 2.8052 angstrom of the center atom at index 6 by 246.7529 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2ErMgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErMgSbO6\n_chemical_formula_sum 'Ba2 Er1 Mg1 Sb1 O6'\n_cell_volume 216.6788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7232 0.7222 0.7232 1\n Ba Ba1 1 0.1748 0.1739 0.1748 1\n Er Er2 1 0.9967 0.9963 0.9967 1\n Mg Mg3 1 0.4013 0.4004 0.4013 1\n Sb Sb4 1 0.5503 0.5503 0.5503 1\n O O5 1 0.2883 0.7586 0.7575 1\n O O6 1 0.2298 0.7589 0.2298 1\n O O7 1 0.7581 0.2899 0.7581 1\n O O8 1 0.2299 0.2291 0.7598 1\n O O9 1 0.7598 0.2291 0.2299 1\n O O10 1 0.7575 0.7586 0.2883 1\n", "output": "data_image0\n_chemical_formula_structural Ba2ErMgSbO6\n_chemical_formula_sum \"Ba2 Er1 Mg1 Sb1 O6\"\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7232 0.7222 0.7232 1.0000\n Ba Ba2 1.0000 0.0771 0.3859 0.6355 1.0000\n Er Er1 1.0000 0.2156 0.6858 0.7865 1.0000\n Mg Mg1 1.0000 0.2888 0.4685 0.2281 1.0000\n Sb Sb1 1.0000 0.5503 0.5503 0.5503 1.0000\n O O1 1.0000 0.2883 0.7586 0.7575 1.0000\n O O2 1.0000 0.2298 0.7589 0.2298 1.0000\n O O3 1.0000 0.7581 0.2899 0.7581 1.0000\n O O4 1.0000 0.2299 0.2291 0.7598 1.0000\n O O5 1.0000 0.7598 0.2291 0.2299 1.0000\n O O6 1.0000 0.7575 0.7586 0.2883 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "424825ca-cb43-42df-bc90-1b55cee496d8", "mp_id": "mp-2254", "action_prompt": "Rotate all surrounding atoms within 2.5507 angstrom of the center atom at index 10 by 264.9615 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al16 O24'\n_cell_volume 358.1016\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6769 0.1522 0.2070 1\n Al Al1 1 0.8231 0.6522 0.7070 1\n Al Al2 1 0.6836 0.8399 0.0161 1\n Al Al3 1 0.8164 0.3399 0.5161 1\n Al Al4 1 0.3164 0.1601 0.5161 1\n Al Al5 1 0.1732 0.0303 0.0064 1\n Al Al6 1 0.6862 0.1540 0.7942 1\n Al Al7 1 0.1862 0.3460 0.7942 1\n Al Al8 1 0.3138 0.8460 0.2942 1\n Al Al9 1 0.8268 0.9697 0.5064 1\n Al Al10 1 0.6732 0.4697 0.0064 1\n Al Al11 1 0.1769 0.3478 0.2070 1\n Al Al12 1 0.3231 0.8478 0.7070 1\n Al Al13 1 0.8138 0.6540 0.2942 1\n Al Al14 1 0.3268 0.5303 0.5064 1\n Al Al15 1 0.1836 0.6601 0.0161 1\n O O16 1 0.9780 0.5122 0.1416 1\n O O17 1 0.3431 0.8388 0.9060 1\n O O18 1 0.0201 0.8243 0.1353 1\n O O19 1 0.4813 0.6684 0.6474 1\n O O20 1 0.8431 0.6612 0.9060 1\n O O21 1 0.3432 0.1684 0.8804 1\n O O22 1 0.9799 0.1757 0.6353 1\n O O23 1 0.1569 0.3388 0.4060 1\n O O24 1 0.9813 0.8316 0.6474 1\n O O25 1 0.5201 0.6757 0.1353 1\n O O26 1 0.5220 0.0122 0.6416 1\n O O27 1 0.6569 0.1612 0.4060 1\n O O28 1 0.6573 0.5011 0.4118 1\n O O29 1 0.5187 0.3316 0.1474 1\n O O30 1 0.0187 0.1684 0.1474 1\n O O31 1 0.0220 0.4878 0.6416 1\n O O32 1 0.1573 0.9989 0.4118 1\n O O33 1 0.1568 0.6684 0.3804 1\n O O34 1 0.4799 0.3243 0.6353 1\n O O35 1 0.6568 0.8316 0.3804 1\n O O36 1 0.4780 0.9878 0.1416 1\n O O37 1 0.8427 0.0011 0.9118 1\n O O38 1 0.3427 0.4989 0.9118 1\n O O39 1 0.8432 0.3316 0.8804 1\n", "output": "data_image0\n_chemical_formula_structural Al16O24\n_chemical_formula_sum \"Al16 O24\"\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6769 0.1522 0.2070 1.0000\n Al Al2 1.0000 0.8231 0.6522 0.7070 1.0000\n Al Al3 1.0000 0.6836 0.8399 0.0161 1.0000\n Al Al4 1.0000 0.8164 0.3399 0.5161 1.0000\n Al Al5 1.0000 0.3164 0.1601 0.5161 1.0000\n Al Al6 1.0000 0.1732 0.0303 0.0064 1.0000\n Al Al7 1.0000 0.6862 0.1540 0.7942 1.0000\n Al Al8 1.0000 0.1862 0.3460 0.7942 1.0000\n Al Al9 1.0000 0.3138 0.8460 0.2942 1.0000\n Al Al10 1.0000 0.8268 0.9697 0.5064 1.0000\n Al Al11 1.0000 0.6732 0.4697 0.0064 1.0000\n Al Al12 1.0000 0.1769 0.3478 0.2070 1.0000\n Al Al13 1.0000 0.3231 0.8478 0.7070 1.0000\n Al Al14 1.0000 0.8138 0.6540 0.2942 1.0000\n Al Al15 1.0000 0.3268 0.5303 0.5064 1.0000\n Al Al16 1.0000 0.1836 0.6601 0.0161 1.0000\n O O1 1.0000 0.7191 0.2892 0.1416 1.0000\n O O2 1.0000 0.3431 0.8388 0.9060 1.0000\n O O3 1.0000 0.0201 0.8243 0.1353 1.0000\n O O4 1.0000 0.4813 0.6684 0.6474 1.0000\n O O5 1.0000 0.9861 0.3543 0.9060 1.0000\n O O6 1.0000 0.3432 0.1684 0.8804 1.0000\n O O7 1.0000 0.9799 0.1757 0.6353 1.0000\n O O8 1.0000 0.1569 0.3388 0.4060 1.0000\n O O9 1.0000 0.9813 0.8316 0.6474 1.0000\n O O10 1.0000 0.0392 0.5403 0.1353 1.0000\n O O11 1.0000 0.5220 0.0122 0.6416 1.0000\n O O12 1.0000 0.6569 0.1612 0.4060 1.0000\n O O13 1.0000 0.6573 0.5011 0.4118 1.0000\n O O14 1.0000 0.4503 0.5714 0.1474 1.0000\n O O15 1.0000 0.0187 0.1684 0.1474 1.0000\n O O16 1.0000 0.0220 0.4878 0.6416 1.0000\n O O17 1.0000 0.1573 0.9989 0.4118 1.0000\n O O18 1.0000 0.1568 0.6684 0.3804 1.0000\n O O19 1.0000 0.4799 0.3243 0.6353 1.0000\n O O20 1.0000 0.6568 0.8316 0.3804 1.0000\n O O21 1.0000 0.4780 0.9878 0.1416 1.0000\n O O22 1.0000 0.8427 0.0011 0.9118 1.0000\n O O23 1.0000 0.7523 0.6587 0.9118 1.0000\n O O24 1.0000 0.4219 0.3832 0.8804 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "050ad06c-0cd4-4369-8955-b324cf29feab", "mp_id": "mp-23418", "action_prompt": "Rotate all surrounding atoms within 3.3602 angstrom of the center atom at index 5 by 144.7761 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg3(SCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3(SCl)2\n_chemical_formula_sum 'Hg6 S4 Cl4'\n_cell_volume 373.0673\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.7500 0.9486 0.1986 1\n Hg Hg1 1 0.3014 0.2500 0.5514 1\n Hg Hg2 1 0.5514 0.3014 0.2500 1\n Hg Hg3 1 0.1986 0.7500 0.9486 1\n Hg Hg4 1 0.9486 0.1986 0.7500 1\n Hg Hg5 1 0.2500 0.5514 0.3014 1\n S S6 1 0.0000 0.9707 0.5000 1\n S S7 1 0.5000 0.0000 0.9707 1\n S S8 1 0.9707 0.5000 0.0000 1\n S S9 1 0.5293 0.5293 0.5293 1\n Cl Cl10 1 -0.0000 0.4806 0.5000 1\n Cl Cl11 1 0.5000 -0.0000 0.4806 1\n Cl Cl12 1 0.0194 0.0194 0.0194 1\n Cl Cl13 1 0.4806 0.5000 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Hg6S4Cl4\n_chemical_formula_sum \"Hg6 S4 Cl4\"\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.7500 0.9486 0.1986 1.0000\n Hg Hg2 1.0000 0.3014 0.2500 0.5514 1.0000\n Hg Hg3 1.0000 0.5514 0.3014 0.2500 1.0000\n Hg Hg4 1.0000 0.1986 0.7500 0.9486 1.0000\n Hg Hg5 1.0000 0.9486 0.1986 0.7500 1.0000\n Hg Hg6 1.0000 0.2500 0.5514 0.3014 1.0000\n S S1 1.0000 0.0000 0.9707 0.5000 1.0000\n S S2 1.0000 0.5000 0.0000 0.9707 1.0000\n S S3 1.0000 0.2676 0.7769 0.6137 1.0000\n S S4 1.0000 0.3214 0.4102 0.0246 1.0000\n Cl Cl1 1.0000 0.8328 0.4533 0.0258 1.0000\n Cl Cl2 1.0000 0.4821 0.6988 0.7280 1.0000\n Cl Cl3 1.0000 0.0194 0.0194 0.0194 1.0000\n Cl Cl4 1.0000 0.4806 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0bbc2197-ebf8-4dce-9849-12d3646839f9", "mp_id": "mp-23498", "action_prompt": "Rotate all surrounding atoms within 2.7033 angstrom of the center atom at index 15 by 234.2814 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbSeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSeBr3\n_chemical_formula_sum 'Nb4 Se4 Br12'\n_cell_volume 614.9831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6343 0.0703 0.8497 1\n Nb Nb1 1 0.6343 0.9297 0.6503 1\n Nb Nb2 1 0.3657 0.9297 0.1503 1\n Nb Nb3 1 0.3657 0.0703 0.3497 1\n Se Se4 1 0.1007 0.1566 0.2017 1\n Se Se5 1 0.8993 0.1566 0.7017 1\n Se Se6 1 0.8993 0.8434 0.7983 1\n Se Se7 1 0.1007 0.8434 0.2983 1\n Br Br8 1 0.7758 0.3634 0.9215 1\n Br Br9 1 0.7758 0.6366 0.5785 1\n Br Br10 1 0.2242 0.6366 0.0785 1\n Br Br11 1 0.2242 0.3634 0.4215 1\n Br Br12 1 0.4308 0.2456 0.6950 1\n Br Br13 1 0.4308 0.7544 0.8050 1\n Br Br14 1 0.5692 0.7544 0.3050 1\n Br Br15 1 0.5692 0.2456 0.1950 1\n Br Br16 1 0.3143 0.1475 0.9600 1\n Br Br17 1 0.6857 0.1475 0.4600 1\n Br Br18 1 0.6857 0.8525 0.0400 1\n Br Br19 1 0.3143 0.8525 0.5400 1\n", "output": "data_image0\n_chemical_formula_structural Nb4Se4Br12\n_chemical_formula_sum \"Nb4 Se4 Br12\"\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6343 0.0703 0.8497 1.0000\n Nb Nb2 1.0000 0.6343 0.9297 0.6503 1.0000\n Nb Nb3 1.0000 0.3657 0.9297 0.1503 1.0000\n Nb Nb4 1.0000 0.3657 0.5623 0.1638 1.0000\n Se Se1 1.0000 0.1007 0.1566 0.2017 1.0000\n Se Se2 1.0000 0.8993 0.1566 0.7017 1.0000\n Se Se3 1.0000 0.8993 0.8434 0.7983 1.0000\n Se Se4 1.0000 0.1007 0.8434 0.2983 1.0000\n Br Br1 1.0000 0.7758 0.3634 0.9215 1.0000\n Br Br2 1.0000 0.7758 0.6366 0.5785 1.0000\n Br Br3 1.0000 0.2242 0.6366 0.0785 1.0000\n Br Br4 1.0000 0.2242 0.3634 0.4215 1.0000\n Br Br5 1.0000 0.4308 0.2456 0.6950 1.0000\n Br Br6 1.0000 0.4308 0.7544 0.8050 1.0000\n Br Br7 1.0000 0.5692 0.7544 0.3050 1.0000\n Br Br8 1.0000 0.5692 0.2456 0.1950 1.0000\n Br Br9 1.0000 0.3143 0.1475 0.9600 1.0000\n Br Br10 1.0000 0.6857 0.1475 0.4600 1.0000\n Br Br11 1.0000 0.6857 0.8525 0.0400 1.0000\n Br Br12 1.0000 0.3143 0.8525 0.5400 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e3001cd5-bf29-401d-aef0-00b90b542a1b", "mp_id": "mp-23586", "action_prompt": "Rotate all surrounding atoms within 3.4496 angstrom of the center atom at index 14 by 168.4927 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg6S4Br3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6S4Br3Cl\n_chemical_formula_sum 'Hg12 S8 Br6 Cl2'\n_cell_volume 835.0849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1575 0.6944 0.7948 1\n Hg Hg1 1 0.3056 0.8425 0.2052 1\n Hg Hg2 1 0.8425 0.3056 0.2052 1\n Hg Hg3 1 0.6944 0.1575 0.7948 1\n Hg Hg4 1 0.4257 0.4257 0.2253 1\n Hg Hg5 1 0.5743 0.5743 0.7747 1\n Hg Hg6 1 0.2826 0.2826 0.7881 1\n Hg Hg7 1 0.7174 0.7174 0.2119 1\n Hg Hg8 1 0.3677 0.8941 0.4954 1\n Hg Hg9 1 0.1059 0.6323 0.5046 1\n Hg Hg10 1 0.6323 0.1059 0.5046 1\n Hg Hg11 1 0.8941 0.3677 0.4954 1\n S S12 1 0.1762 0.6911 0.2468 1\n S S13 1 0.6911 0.1762 0.2468 1\n S S14 1 0.8238 0.3089 0.7532 1\n S S15 1 0.9524 0.4403 0.2376 1\n S S16 1 0.5597 0.0476 0.7624 1\n S S17 1 0.0476 0.5597 0.7624 1\n S S18 1 0.4403 0.9524 0.2376 1\n S S19 1 0.3089 0.8238 0.7532 1\n Br Br20 1 0.2512 0.2512 0.5020 1\n Br Br21 1 0.7488 0.7488 0.4980 1\n Br Br22 1 0.5000 0.5000 0.5000 1\n Br Br23 1 0.6192 0.6192 0.0104 1\n Br Br24 1 0.3808 0.3808 0.9896 1\n Br Br25 1 0.0000 0.0000 0.5000 1\n Cl Cl26 1 0.1253 0.1253 0.0133 1\n Cl Cl27 1 0.8747 0.8747 0.9867 1\n", "output": "data_image0\n_chemical_formula_structural Hg12S8Br6Cl2\n_chemical_formula_sum \"Hg12 S8 Br6 Cl2\"\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1575 0.6944 0.7948 1.0000\n Hg Hg2 1.0000 0.3056 0.8425 0.2052 1.0000\n Hg Hg3 1.0000 0.8425 0.3056 0.2052 1.0000\n Hg Hg4 1.0000 0.5389 0.4601 0.7375 1.0000\n Hg Hg5 1.0000 0.4257 0.4257 0.2253 1.0000\n Hg Hg6 1.0000 0.9120 0.0660 0.6838 1.0000\n Hg Hg7 1.0000 0.2826 0.2826 0.7881 1.0000\n Hg Hg8 1.0000 0.7174 0.7174 0.2119 1.0000\n Hg Hg9 1.0000 0.3677 0.8941 0.4954 1.0000\n Hg Hg10 1.0000 0.1059 0.6323 0.5046 1.0000\n Hg Hg11 1.0000 0.6323 0.1059 0.5046 1.0000\n Hg Hg12 1.0000 0.7883 0.1934 0.0070 1.0000\n S S1 1.0000 0.1762 0.6911 0.2468 1.0000\n S S2 1.0000 0.6911 0.1762 0.2468 1.0000\n S S3 1.0000 0.8238 0.3089 0.7532 1.0000\n S S4 1.0000 0.9523 0.4403 0.2376 1.0000\n S S5 1.0000 0.5597 0.0477 0.7624 1.0000\n S S6 1.0000 0.0477 0.5597 0.7624 1.0000\n S S7 1.0000 0.4403 0.9524 0.2376 1.0000\n S S8 1.0000 0.3089 0.8238 0.7532 1.0000\n Br Br1 1.0000 0.2512 0.2512 0.5020 1.0000\n Br Br2 1.0000 0.7488 0.7488 0.4980 1.0000\n Br Br3 1.0000 0.5000 0.5000 0.5000 1.0000\n Br Br4 1.0000 0.6192 0.6192 0.0104 1.0000\n Br Br5 1.0000 0.3808 0.3808 0.9896 1.0000\n Br Br6 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.1253 0.1253 0.0133 1.0000\n Cl Cl2 1.0000 0.8747 0.8747 0.9867 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e070154b-85e1-49d7-973d-67f5f03391cd", "mp_id": "mp-23979", "action_prompt": "Rotate all surrounding atoms within 3.8959 angstrom of the center atom at index 22 by 223.5146 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K3H(SeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3H(SeO4)2\n_chemical_formula_sum 'K6 H2 Se4 O16'\n_cell_volume 465.6797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7572 0.2428 0.2500 1\n K K1 1 0.2428 0.7572 0.7500 1\n K K2 1 0.5390 0.0717 0.6520 1\n K K3 1 0.9283 0.4610 0.8480 1\n K K4 1 0.0717 0.5390 0.1520 1\n K K5 1 0.4610 0.9283 0.3480 1\n H H6 1 0.0000 0.0000 0.0000 1\n H H7 1 0.0000 0.0000 0.5000 1\n Se Se8 1 0.1124 0.6551 0.4613 1\n Se Se9 1 0.3449 0.8876 0.0387 1\n Se Se10 1 0.8876 0.3449 0.5387 1\n Se Se11 1 0.6551 0.1124 0.9613 1\n O O12 1 0.4112 0.3344 0.8814 1\n O O13 1 0.6656 0.5888 0.6186 1\n O O14 1 0.5888 0.6656 0.1186 1\n O O15 1 0.3344 0.4112 0.3814 1\n O O16 1 0.5944 0.0956 0.1253 1\n O O17 1 0.9044 0.4056 0.3747 1\n O O18 1 0.4056 0.9044 0.8747 1\n O O19 1 0.0956 0.5944 0.6253 1\n O O20 1 0.8506 0.8322 0.3997 1\n O O21 1 0.1678 0.1494 0.1003 1\n O O22 1 0.1494 0.1678 0.6003 1\n O O23 1 0.8322 0.8506 0.8997 1\n O O24 1 0.1696 0.8249 0.4385 1\n O O25 1 0.1751 0.8304 0.0615 1\n O O26 1 0.8304 0.1751 0.5615 1\n O O27 1 0.8249 0.1696 0.9385 1\n", "output": "data_image0\n_chemical_formula_structural K6H2Se4O16\n_chemical_formula_sum \"K6 H2 Se4 O16\"\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7572 0.2428 0.2500 1.0000\n K K2 1.0000 0.1574 0.5185 0.7272 1.0000\n K K3 1.0000 0.4938 0.1790 0.5290 1.0000\n K K4 1.0000 0.6200 0.6293 0.5483 1.0000\n K K5 1.0000 0.0717 0.5390 0.1520 1.0000\n K K6 1.0000 0.0324 0.8843 0.0601 1.0000\n H H1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H2 1.0000 0.6607 0.4244 0.6026 1.0000\n Se Se1 1.0000 0.5095 0.9579 0.8798 1.0000\n Se Se2 1.0000 0.3449 0.8876 0.0387 1.0000\n Se Se3 1.0000 0.0167 0.1054 0.7093 1.0000\n Se Se4 1.0000 0.6551 0.1124 0.9613 1.0000\n O O1 1.0000 0.4112 0.3344 0.8814 1.0000\n O O2 1.0000 0.1978 0.8143 0.7498 1.0000\n O O3 1.0000 0.5888 0.6656 0.1186 1.0000\n O O4 1.0000 0.3285 0.2489 0.8393 1.0000\n O O5 1.0000 0.5944 0.0956 0.1253 1.0000\n O O6 1.0000 0.8826 0.2616 0.8416 1.0000\n O O7 1.0000 0.6680 0.2477 0.7008 1.0000\n O O8 1.0000 0.6437 0.8016 0.7476 1.0000\n O O9 1.0000 0.8506 0.8322 0.3997 1.0000\n O O10 1.0000 0.1678 0.1494 0.1003 1.0000\n O O11 1.0000 0.1494 0.1678 0.6003 1.0000\n O O12 1.0000 0.8322 0.8506 0.8997 1.0000\n O O13 1.0000 0.7401 0.8529 0.9603 1.0000\n O O14 1.0000 0.1751 0.8304 0.0615 1.0000\n O O15 1.0000 0.7862 0.2103 0.6289 1.0000\n O O16 1.0000 0.8249 0.1696 0.9385 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3b2e01ac-4358-450e-acab-6de4969559a0", "mp_id": "mp-24037", "action_prompt": "Rotate all surrounding atoms within 3.0662 angstrom of the center atom at index 37 by 190.0424 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CoH9(CN2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH9(CN2)3\n_chemical_formula_sum 'Co2 H18 C6 N12'\n_cell_volume 380.5645\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.5000 0.5000 1\n Co Co1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.6494 0.4524 0.2010 1\n H H3 1 0.2010 0.6494 0.4524 1\n H H4 1 0.7990 0.3506 0.5476 1\n H H5 1 0.5476 0.7990 0.3506 1\n H H6 1 0.4349 0.3399 0.1607 1\n H H7 1 0.1607 0.4349 0.3399 1\n H H8 1 0.3399 0.1607 0.4349 1\n H H9 1 0.5651 0.6601 0.8393 1\n H H10 1 0.8393 0.5651 0.6601 1\n H H11 1 0.6601 0.8393 0.5651 1\n H H12 1 0.6020 0.2493 0.2740 1\n H H13 1 0.3506 0.5476 0.7990 1\n H H14 1 0.2493 0.2740 0.6020 1\n H H15 1 0.3980 0.7507 0.7260 1\n H H16 1 0.7260 0.3980 0.7507 1\n H H17 1 0.7507 0.7260 0.3980 1\n H H18 1 0.4524 0.2010 0.6494 1\n H H19 1 0.2740 0.6020 0.2493 1\n C C20 1 0.2257 0.9503 0.1224 1\n C C21 1 0.7743 0.0497 0.8776 1\n C C22 1 0.9503 0.1224 0.2257 1\n C C23 1 0.8776 0.7743 0.0497 1\n C C24 1 0.0497 0.8776 0.7743 1\n C C25 1 0.1224 0.2257 0.9503 1\n N N26 1 0.2599 0.5519 0.3722 1\n N N27 1 0.7401 0.4481 0.6278 1\n N N28 1 0.6278 0.7401 0.4481 1\n N N29 1 0.4481 0.6278 0.7401 1\n N N30 1 0.0772 0.7961 0.6334 1\n N N31 1 0.6334 0.0772 0.7961 1\n N N32 1 0.7961 0.6334 0.0772 1\n N N33 1 0.5519 0.3722 0.2599 1\n N N34 1 0.3666 0.9228 0.2039 1\n N N35 1 0.2039 0.3666 0.9228 1\n N N36 1 0.3722 0.2599 0.5519 1\n N N37 1 0.9228 0.2039 0.3666 1\n", "output": "data_image0\n_chemical_formula_structural Co2H18C6N12\n_chemical_formula_sum \"Co2 H18 C6 N12\"\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co2 1.0000 0.1417 0.3454 0.7539 1.0000\n H H1 1.0000 0.6494 0.4524 0.2010 1.0000\n H H2 1.0000 0.2010 0.6494 0.4524 1.0000\n H H3 1.0000 0.7160 0.0876 0.1672 1.0000\n H H4 1.0000 0.5476 0.7990 0.3506 1.0000\n H H5 1.0000 0.4349 0.3399 0.1607 1.0000\n H H6 1.0000 0.1017 0.9657 0.3514 1.0000\n H H7 1.0000 0.3399 0.1607 0.4349 1.0000\n H H8 1.0000 0.5651 0.6601 0.8393 1.0000\n H H9 1.0000 0.8393 0.5651 0.6601 1.0000\n H H10 1.0000 0.6601 0.8393 0.5651 1.0000\n H H11 1.0000 0.6105 0.1417 0.4473 1.0000\n H H12 1.0000 0.3506 0.5476 0.7990 1.0000\n H H13 1.0000 0.1755 0.1746 0.1286 1.0000\n H H14 1.0000 0.3980 0.7507 0.7260 1.0000\n H H15 1.0000 0.7260 0.3980 0.7507 1.0000\n H H16 1.0000 0.7507 0.7260 0.3980 1.0000\n H H17 1.0000 0.4524 0.2010 0.6494 1.0000\n H H18 1.0000 0.2740 0.6020 0.2493 1.0000\n C C1 1.0000 0.2257 0.9503 0.1224 1.0000\n C C2 1.0000 0.7743 0.0497 0.8776 1.0000\n C C3 1.0000 0.0056 0.2614 0.5160 1.0000\n C C4 1.0000 0.8776 0.7743 0.0497 1.0000\n C C5 1.0000 0.0497 0.8776 0.7743 1.0000\n C C6 1.0000 0.1224 0.2257 0.9503 1.0000\n N N1 1.0000 0.2599 0.5519 0.3722 1.0000\n N N2 1.0000 0.6112 0.0031 0.0731 1.0000\n N N3 1.0000 0.6278 0.7401 0.4481 1.0000\n N N4 1.0000 0.4481 0.6278 0.7401 1.0000\n N N5 1.0000 0.0772 0.7961 0.6334 1.0000\n N N6 1.0000 0.6334 0.0772 0.7961 1.0000\n N N7 1.0000 0.7961 0.6334 0.0772 1.0000\n N N8 1.0000 0.5519 0.3722 0.2599 1.0000\n N N9 1.0000 0.3666 0.9228 0.2039 1.0000\n N N10 1.0000 0.2039 0.3666 0.9228 1.0000\n N N11 1.0000 0.3722 0.2599 0.5519 1.0000\n N N12 1.0000 0.9228 0.2039 0.3666 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "10eff282-3aac-4553-ae67-9eb117f39f28", "mp_id": "mp-24044", "action_prompt": "Rotate all surrounding atoms within 1.0570 angstrom of the center atom at index 19 by 79.5376 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaH12(BrO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaH12(BrO3)2\n_chemical_formula_sum 'Ca1 H12 Br2 O6'\n_cell_volume 234.3926\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n H H1 1 0.0988 0.4227 0.0906 1\n H H2 1 0.5773 0.6762 0.0906 1\n H H3 1 0.3238 0.9012 0.0906 1\n H H4 1 0.6762 0.5773 0.9094 1\n H H5 1 0.9012 0.3238 0.9094 1\n H H6 1 0.4227 0.0988 0.9094 1\n H H7 1 0.1101 0.7746 0.5177 1\n H H8 1 0.2254 0.3355 0.5177 1\n H H9 1 0.6645 0.8899 0.5177 1\n H H10 1 0.7746 0.1101 0.4823 1\n H H11 1 0.8899 0.6645 0.4823 1\n H H12 1 0.3355 0.2254 0.4823 1\n Br Br13 1 0.3333 0.6667 0.4104 1\n Br Br14 1 0.6667 0.3333 0.5896 1\n O O15 1 0.6994 0.6994 0.0000 1\n O O16 1 0.0000 0.3006 0.0000 1\n O O17 1 0.3006 0.0000 0.0000 1\n O O18 1 0.2063 0.2063 0.5000 1\n O O19 1 0.0000 0.7937 0.5000 1\n O O20 1 0.7937 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural CaH12Br2O6\n_chemical_formula_sum \"Ca1 H12 Br2 O6\"\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.0988 0.4227 0.0906 1.0000\n H H2 1.0000 0.5773 0.6762 0.0906 1.0000\n H H3 1.0000 0.3238 0.9012 0.0906 1.0000\n H H4 1.0000 0.6762 0.5773 0.9094 1.0000\n H H5 1.0000 0.9012 0.3238 0.9094 1.0000\n H H6 1.0000 0.4227 0.0988 0.9094 1.0000\n H H7 1.0000 0.1229 0.8002 0.5357 1.0000\n H H8 1.0000 0.2254 0.3355 0.5177 1.0000\n H H9 1.0000 0.6645 0.8899 0.5177 1.0000\n H H10 1.0000 0.7746 0.1101 0.4823 1.0000\n H H11 1.0000 0.9378 0.7602 0.7168 1.0000\n H H12 1.0000 0.3355 0.2254 0.4823 1.0000\n Br Br1 1.0000 0.3333 0.6667 0.4104 1.0000\n Br Br2 1.0000 0.6667 0.3333 0.5896 1.0000\n O O1 1.0000 0.6994 0.6994 0.0000 1.0000\n O O2 1.0000 0.0000 0.3006 0.0000 1.0000\n O O3 1.0000 0.3006 0.0000 0.0000 1.0000\n O O4 1.0000 0.2063 0.2063 0.5000 1.0000\n O O5 1.0000 0.0000 0.7937 0.5000 1.0000\n O O6 1.0000 0.7937 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "16b3a04d-5a5a-4154-9f51-bf920e4c5dfa", "mp_id": "mp-24515", "action_prompt": "Rotate all surrounding atoms within 3.8918 angstrom of the center atom at index 1 by 47.9229 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbAl(H2N)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAl(H2N)4\n_chemical_formula_sum 'Rb2 Al2 H16 N8'\n_cell_volume 376.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.0000 0.8254 1\n Rb Rb1 1 0.0000 0.5000 0.1746 1\n Al Al2 1 0.0000 0.0000 -0.0000 1\n Al Al3 1 0.5000 0.5000 -0.0000 1\n H H4 1 0.2165 0.2279 0.0143 1\n H H5 1 0.7279 0.2835 0.0143 1\n H H6 1 0.2721 0.7165 0.0143 1\n H H7 1 0.7835 0.7721 0.0143 1\n H H8 1 0.2835 0.2721 0.9857 1\n H H9 1 0.7721 0.2165 0.9857 1\n H H10 1 0.2279 0.7835 0.9857 1\n H H11 1 0.7165 0.7279 0.9857 1\n H H12 1 0.6426 0.3985 0.4205 1\n H H13 1 0.8985 0.8574 0.4205 1\n H H14 1 0.1015 0.1426 0.4205 1\n H H15 1 0.3574 0.6015 0.4205 1\n H H16 1 0.1426 0.8985 0.5795 1\n H H17 1 0.3985 0.3574 0.5795 1\n H H18 1 0.6015 0.6426 0.5795 1\n H H19 1 0.8574 0.1015 0.5795 1\n N N20 1 0.3371 0.5267 0.2529 1\n N N21 1 0.0267 0.1629 0.2529 1\n N N22 1 0.9733 0.8371 0.2529 1\n N N23 1 0.6629 0.4733 0.2529 1\n N N24 1 0.1629 0.9733 0.7471 1\n N N25 1 0.4733 0.3371 0.7471 1\n N N26 1 0.5267 0.6629 0.7471 1\n N N27 1 0.8371 0.0267 0.7471 1\n", "output": "data_image0\n_chemical_formula_structural Rb2Al2H16N8\n_chemical_formula_sum \"Rb2 Al2 H16 N8\"\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.0000 0.8254 1.0000\n Rb Rb2 1.0000 0.0000 0.5000 0.1746 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.0000 1.0000\n H H1 1.0000 0.0874 0.2279 0.7355 1.0000\n H H2 1.0000 0.4301 0.2835 0.9521 1.0000\n H H3 1.0000 0.1247 0.7165 0.6503 1.0000\n H H4 1.0000 0.4674 0.7721 0.8668 1.0000\n H H5 1.0000 0.4816 0.2721 0.2838 1.0000\n H H6 1.0000 0.8091 0.2165 0.5352 1.0000\n H H7 1.0000 0.4444 0.7835 0.3690 1.0000\n H H8 1.0000 0.7718 0.7279 0.6204 1.0000\n H H9 1.0000 0.5191 0.3985 0.3548 1.0000\n H H10 1.0000 0.6905 0.8574 0.9629 1.0000\n H H11 1.0000 0.1565 0.1426 0.1839 1.0000\n H H12 1.0000 0.3279 0.6015 0.7919 1.0000\n H H13 1.0000 0.1426 0.8985 0.5795 1.0000\n H H14 1.0000 0.3985 0.3574 0.5795 1.0000\n H H15 1.0000 0.6015 0.6426 0.5795 1.0000\n H H16 1.0000 0.8574 0.1015 0.5795 1.0000\n N N1 1.0000 0.2540 0.5267 0.7107 1.0000\n N N2 1.0000 0.0461 0.1629 0.1861 1.0000\n N N3 1.0000 0.6804 0.8371 0.7360 1.0000\n N N4 1.0000 0.4724 0.4733 0.2114 1.0000\n N N5 1.0000 0.1629 0.9733 0.7471 1.0000\n N N6 1.0000 0.4733 0.3371 0.7471 1.0000\n N N7 1.0000 0.5267 0.6629 0.7471 1.0000\n N N8 1.0000 0.8371 0.0267 0.7471 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3ef91866-8b04-4881-9772-e2bd3615161c", "mp_id": "mp-2480", "action_prompt": "Rotate all surrounding atoms within 3.6694 angstrom of the center atom at index 2 by 278.4032 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_OsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsSe2\n_chemical_formula_sum 'Os4 Se8'\n_cell_volume 213.7814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 -0.0000 0.5000 0.5000 1\n Os Os1 1 0.5000 0.5000 0.0000 1\n Os Os2 1 0.5000 -0.0000 0.5000 1\n Os Os3 1 -0.0000 -0.0000 0.0000 1\n Se Se4 1 0.3782 0.1218 0.8782 1\n Se Se5 1 0.1218 0.8782 0.3782 1\n Se Se6 1 0.8782 0.3782 0.1218 1\n Se Se7 1 0.6218 0.6218 0.6218 1\n Se Se8 1 0.3782 0.3782 0.3782 1\n Se Se9 1 0.1218 0.6218 0.8782 1\n Se Se10 1 0.8782 0.1218 0.6218 1\n Se Se11 1 0.6218 0.8782 0.1218 1\n", "output": "data_image0\n_chemical_formula_structural Os4Se8\n_chemical_formula_sum \"Os4 Se8\"\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0000 0.0000 0.5000 0.5000 1.0000\n Os Os2 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os3 1.0000 0.5000 0.0000 0.5000 1.0000\n Os Os4 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.6027 0.1383 0.8782 1.0000\n Se Se2 1.0000 0.3135 0.5025 0.3782 1.0000\n Se Se3 1.0000 0.8782 0.3782 0.1218 1.0000\n Se Se4 1.0000 0.1329 0.9704 0.6218 1.0000\n Se Se5 1.0000 0.8563 0.1758 0.3782 1.0000\n Se Se6 1.0000 0.1218 0.6218 0.8782 1.0000\n Se Se7 1.0000 0.6758 0.6437 0.6218 1.0000\n Se Se8 1.0000 0.3866 0.0078 0.1218 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "400bd558-cf2c-49bf-bc7a-591e9bdbb90c", "mp_id": "mp-25405", "action_prompt": "Rotate all surrounding atoms within 3.0512 angstrom of the center atom at index 15 by 206.8292 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiCuPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuPO4F\n_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'\n_cell_volume 176.7131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4330 0.0766 0.8088 1\n Li Li1 1 0.5670 0.9234 0.1912 1\n Cu Cu2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n P P4 1 0.8836 0.5518 0.2411 1\n P P5 1 0.1164 0.4482 0.7589 1\n O O6 1 0.1709 0.2869 0.9141 1\n O O7 1 0.3225 0.3546 0.6538 1\n O O8 1 0.6775 0.6454 0.3462 1\n O O9 1 0.8127 0.3521 0.6038 1\n O O10 1 0.8291 0.7131 0.0859 1\n O O11 1 0.1873 0.6479 0.3962 1\n O O12 1 0.2176 0.7593 0.8771 1\n O O13 1 0.7824 0.2407 0.1229 1\n F F14 1 0.6792 0.8787 0.7471 1\n F F15 1 0.3208 0.1213 0.2529 1\n", "output": "data_image0\n_chemical_formula_structural Li2Cu2P2O8F2\n_chemical_formula_sum \"Li2 Cu2 P2 O8 F2\"\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4330 0.0766 0.8088 1.0000\n Li Li2 1.0000 0.6803 0.4281 0.1912 1.0000\n Cu Cu1 1.0000 0.3564 0.9371 0.0000 1.0000\n Cu Cu2 1.0000 0.2781 0.9914 0.5000 1.0000\n P P1 1.0000 0.8836 0.5518 0.2411 1.0000\n P P2 1.0000 0.1164 0.4482 0.7589 1.0000\n O O1 1.0000 0.1155 0.2986 0.9141 1.0000\n O O2 1.0000 0.6652 0.1437 0.6538 1.0000\n O O3 1.0000 0.8910 0.8390 0.3462 1.0000\n O O4 1.0000 0.2040 0.3384 0.6038 1.0000\n O O5 1.0000 0.4407 0.6841 0.0859 1.0000\n O O6 1.0000 0.3522 0.6443 0.3962 1.0000\n O O7 1.0000 0.8190 0.8453 0.8771 1.0000\n O O8 1.0000 0.7372 0.1374 0.1229 1.0000\n F F1 1.0000 0.6792 0.8787 0.7471 1.0000\n F F2 1.0000 0.3208 0.1213 0.2529 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1111b8ec-b7ba-42f3-90f9-b6c6e26b013d", "mp_id": "mp-25457", "action_prompt": "Rotate all surrounding atoms within 2.7743 angstrom of the center atom at index 41 by 297.1115 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2FePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FePCO7\n_chemical_formula_sum 'Li8 Fe4 P4 C4 O28'\n_cell_volume 556.6760\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7851 0.4002 0.3877 1\n Li Li1 1 0.7851 0.9002 0.8877 1\n Li Li2 1 0.2149 0.5998 0.6123 1\n Li Li3 1 0.2149 0.0998 0.1123 1\n Li Li4 1 0.2149 0.3623 0.8498 1\n Li Li5 1 0.2148 0.8623 0.3498 1\n Li Li6 1 0.7852 0.6377 0.1502 1\n Li Li7 1 0.7852 0.1377 0.6502 1\n Fe Fe8 1 0.7861 0.0516 0.3015 1\n Fe Fe9 1 0.2139 0.9484 0.6985 1\n Fe Fe10 1 0.7863 0.5517 0.8014 1\n Fe Fe11 1 0.2137 0.4483 0.1986 1\n P P12 1 0.7274 0.3372 0.0871 1\n P P13 1 0.7274 0.8371 0.5871 1\n P P14 1 0.2726 0.6628 0.9129 1\n P P15 1 0.2726 0.1629 0.4129 1\n C C16 1 0.7429 0.4049 0.6549 1\n C C17 1 0.7429 0.9049 0.1549 1\n C C18 1 0.2571 0.5951 0.3451 1\n C C19 1 0.2571 0.0951 0.8451 1\n O O20 1 0.9739 0.4349 0.6849 1\n O O21 1 0.9739 0.9349 0.1849 1\n O O22 1 0.0261 0.5651 0.3151 1\n O O23 1 0.0261 0.0651 0.8151 1\n O O24 1 0.4579 0.5420 0.2920 1\n O O25 1 0.4579 0.0420 0.7920 1\n O O26 1 0.5421 0.4580 0.7080 1\n O O27 1 0.5421 0.9580 0.2080 1\n O O28 1 0.1691 0.5790 0.8290 1\n O O29 1 0.1691 0.0790 0.3290 1\n O O30 1 0.8309 0.4210 0.1710 1\n O O31 1 0.8309 0.9210 0.6710 1\n O O32 1 0.4206 0.3473 0.0973 1\n O O33 1 0.4206 0.8473 0.5973 1\n O O34 1 0.5794 0.6527 0.9027 1\n O O35 1 0.5794 0.1527 0.4027 1\n O O36 1 0.7139 0.8320 0.0820 1\n O O37 1 0.7139 0.3320 0.5820 1\n O O38 1 0.2861 0.1680 0.9180 1\n O O39 1 0.2861 0.6680 0.4180 1\n O O40 1 0.1720 0.8060 0.8630 1\n O O41 1 0.1720 0.3060 0.3630 1\n O O42 1 0.1719 0.6130 0.0560 1\n O O43 1 0.1719 0.1130 0.5560 1\n O O44 1 0.8281 0.3870 0.9440 1\n O O45 1 0.8281 0.8870 0.4440 1\n O O46 1 0.8280 0.1940 0.1370 1\n O O47 1 0.8280 0.6940 0.6370 1\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4P4C4O28\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O28\"\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6679 0.0791 0.3877 1.0000\n Li Li2 1.0000 0.7851 0.9002 0.8877 1.0000\n Li Li3 1.0000 0.2149 0.5998 0.6123 1.0000\n Li Li4 1.0000 0.2149 0.0998 0.1123 1.0000\n Li Li5 1.0000 0.2149 0.3623 0.8498 1.0000\n Li Li6 1.0000 0.2148 0.8623 0.3498 1.0000\n Li Li7 1.0000 0.7852 0.6377 0.1502 1.0000\n Li Li8 1.0000 0.7852 0.1377 0.6502 1.0000\n Fe Fe1 1.0000 0.7861 0.0516 0.3015 1.0000\n Fe Fe2 1.0000 0.2139 0.9484 0.6985 1.0000\n Fe Fe3 1.0000 0.7863 0.5517 0.8014 1.0000\n Fe Fe4 1.0000 0.3793 0.3792 0.1986 1.0000\n P P1 1.0000 0.7274 0.3372 0.0871 1.0000\n P P2 1.0000 0.7274 0.8371 0.5871 1.0000\n P P3 1.0000 0.2726 0.6628 0.9129 1.0000\n P P4 1.0000 0.9791 0.1947 0.4129 1.0000\n C C1 1.0000 0.7429 0.4049 0.6549 1.0000\n C C2 1.0000 0.7429 0.9049 0.1549 1.0000\n C C3 1.0000 0.2571 0.5951 0.3451 1.0000\n C C4 1.0000 0.2571 0.0951 0.8451 1.0000\n O O1 1.0000 0.9739 0.4349 0.6849 1.0000\n O O2 1.0000 0.9739 0.9349 0.1849 1.0000\n O O3 1.0000 0.5599 0.4836 0.3151 1.0000\n O O4 1.0000 0.0261 0.0651 0.8151 1.0000\n O O5 1.0000 0.4579 0.5420 0.2920 1.0000\n O O6 1.0000 0.4579 0.0420 0.7920 1.0000\n O O7 1.0000 0.5421 0.4580 0.7080 1.0000\n O O8 1.0000 0.5421 0.9580 0.2080 1.0000\n O O9 1.0000 0.1691 0.5790 0.8290 1.0000\n O O10 1.0000 0.7298 0.2211 0.3290 1.0000\n O O11 1.0000 0.6247 0.1112 0.1710 1.0000\n O O12 1.0000 0.8309 0.9210 0.6710 1.0000\n O O13 1.0000 0.4206 0.3473 0.0973 1.0000\n O O14 1.0000 0.4206 0.8473 0.5973 1.0000\n O O15 1.0000 0.5794 0.6527 0.9027 1.0000\n O O16 1.0000 0.1091 0.0622 0.4027 1.0000\n O O17 1.0000 0.7139 0.8320 0.0820 1.0000\n O O18 1.0000 0.7139 0.3320 0.5820 1.0000\n O O19 1.0000 0.2861 0.1680 0.9180 1.0000\n O O20 1.0000 0.2861 0.6680 0.4180 1.0000\n O O21 1.0000 0.1720 0.8060 0.8630 1.0000\n O O22 1.0000 0.1720 0.3060 0.3630 1.0000\n O O23 1.0000 0.1719 0.6130 0.0560 1.0000\n O O24 1.0000 0.9047 0.1887 0.5560 1.0000\n O O25 1.0000 0.8281 0.3870 0.9440 1.0000\n O O26 1.0000 0.8281 0.8870 0.4440 1.0000\n O O27 1.0000 0.8280 0.1940 0.1370 1.0000\n O O28 1.0000 0.8280 0.6940 0.6370 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9ea9043a-5adf-4837-b4c0-1a3a0f0eed63", "mp_id": "mp-26179", "action_prompt": "Rotate all surrounding atoms within 2.2574 angstrom of the center atom at index 10 by 257.1444 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnP2O7\n_chemical_formula_sum 'Li2 Mn2 P4 O14'\n_cell_volume 260.0811\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7056 0.0085 0.8451 1\n Li Li1 1 0.2944 0.9915 0.1549 1\n Mn Mn2 1 0.8996 0.3529 0.2471 1\n Mn Mn3 1 0.1004 0.6471 0.7529 1\n P P4 1 0.7831 0.8602 0.2411 1\n P P5 1 0.6518 0.6095 0.6425 1\n P P6 1 0.2169 0.1398 0.7589 1\n P P7 1 0.3482 0.3905 0.3575 1\n O O8 1 0.0616 0.9651 0.7584 1\n O O9 1 0.6133 0.9398 0.1372 1\n O O10 1 0.9384 0.0349 0.2416 1\n O O11 1 0.3867 0.0602 0.8628 1\n O O12 1 0.3606 0.2029 0.5304 1\n O O13 1 0.2162 0.3023 0.2435 1\n O O14 1 0.0535 0.3428 0.8410 1\n O O15 1 0.6019 0.3971 0.2210 1\n O O16 1 0.7658 0.3996 0.5519 1\n O O17 1 0.2342 0.6004 0.4481 1\n O O18 1 0.3981 0.6029 0.7790 1\n O O19 1 0.9465 0.6572 0.1590 1\n O O20 1 0.7838 0.6977 0.7565 1\n O O21 1 0.6394 0.7971 0.4696 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mn2P4O14\n_chemical_formula_sum \"Li2 Mn2 P4 O14\"\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7056 0.0085 0.8451 1.0000\n Li Li2 1.0000 0.9691 0.3660 0.1549 1.0000\n Mn Mn1 1.0000 0.2548 0.9552 0.2471 1.0000\n Mn Mn2 1.0000 0.1004 0.6471 0.7529 1.0000\n P P1 1.0000 0.7693 0.8894 0.2411 1.0000\n P P2 1.0000 0.6518 0.6095 0.6425 1.0000\n P P3 1.0000 0.2169 0.1398 0.7589 1.0000\n P P4 1.0000 0.3482 0.3905 0.3575 1.0000\n O O1 1.0000 0.0616 0.9651 0.7584 1.0000\n O O2 1.0000 0.6133 0.9398 0.1372 1.0000\n O O3 1.0000 0.9384 0.0349 0.2416 1.0000\n O O4 1.0000 0.3867 0.0602 0.8628 1.0000\n O O5 1.0000 0.3606 0.2029 0.5304 1.0000\n O O6 1.0000 0.2162 0.3023 0.2435 1.0000\n O O7 1.0000 0.0535 0.3428 0.8410 1.0000\n O O8 1.0000 0.6019 0.3971 0.2210 1.0000\n O O9 1.0000 0.7658 0.3996 0.5519 1.0000\n O O10 1.0000 0.2342 0.6004 0.4481 1.0000\n O O11 1.0000 0.3981 0.6029 0.7790 1.0000\n O O12 1.0000 0.9465 0.6572 0.1590 1.0000\n O O13 1.0000 0.7838 0.6977 0.7565 1.0000\n O O14 1.0000 0.6394 0.7971 0.4696 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cadd19e5-84c6-474f-b132-c0bcb3d7b308", "mp_id": "mp-26270", "action_prompt": "Rotate all surrounding atoms within 2.3697 angstrom of the center atom at index 28 by 115.8111 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(PO3)4\n_chemical_formula_sum 'Fe2 P8 O24'\n_cell_volume 460.6586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n P P2 1 0.7275 0.2746 0.4630 1\n P P3 1 0.7254 0.2725 0.0370 1\n P P4 1 0.6985 0.6637 0.8124 1\n P P5 1 0.2746 0.7275 0.9630 1\n P P6 1 0.2725 0.7254 0.5370 1\n P P7 1 0.3363 0.3015 0.6876 1\n P P8 1 0.6637 0.6985 0.3124 1\n P P9 1 0.3015 0.3363 0.1876 1\n O O10 1 0.8761 0.1404 0.1244 1\n O O11 1 0.1925 0.3569 0.3444 1\n O O12 1 0.8075 0.6431 0.6556 1\n O O13 1 0.8186 0.3188 0.5591 1\n O O14 1 0.3188 0.8186 0.0591 1\n O O15 1 0.4781 0.6413 0.8468 1\n O O16 1 0.3141 0.1515 0.1529 1\n O O17 1 0.2080 0.5272 0.0659 1\n O O18 1 0.5272 0.2080 0.5659 1\n O O19 1 0.3587 0.5219 0.6532 1\n O O20 1 0.1239 0.8596 0.8756 1\n O O21 1 0.3569 0.1925 0.8444 1\n O O22 1 0.8485 0.6859 0.3471 1\n O O23 1 0.1404 0.8761 0.6244 1\n O O24 1 0.8596 0.1239 0.3756 1\n O O25 1 0.6812 0.1814 0.9409 1\n O O26 1 0.6431 0.8075 0.1556 1\n O O27 1 0.1814 0.6812 0.4409 1\n O O28 1 0.6413 0.4781 0.3468 1\n O O29 1 0.4728 0.7920 0.4341 1\n O O30 1 0.7920 0.4728 0.9341 1\n O O31 1 0.6859 0.8485 0.8471 1\n O O32 1 0.5219 0.3587 0.1532 1\n O O33 1 0.1515 0.3141 0.6529 1\n", "output": "data_image0\n_chemical_formula_structural Fe2P8O24\n_chemical_formula_sum \"Fe2 P8 O24\"\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.6604 0.5756 0.4630 1.0000\n P P2 1.0000 0.7254 0.2725 0.0370 1.0000\n P P3 1.0000 0.6985 0.6637 0.8124 1.0000\n P P4 1.0000 0.2746 0.7275 0.9630 1.0000\n P P5 1.0000 0.2725 0.7254 0.5370 1.0000\n P P6 1.0000 0.3363 0.3015 0.6876 1.0000\n P P7 1.0000 0.4447 0.4794 0.3124 1.0000\n P P8 1.0000 0.3015 0.3363 0.1876 1.0000\n O O1 1.0000 0.8761 0.1404 0.1244 1.0000\n O O2 1.0000 0.1925 0.3569 0.3444 1.0000\n O O3 1.0000 0.8075 0.6431 0.6556 1.0000\n O O4 1.0000 0.8186 0.3188 0.5591 1.0000\n O O5 1.0000 0.3188 0.8186 0.0591 1.0000\n O O6 1.0000 0.4781 0.6413 0.8468 1.0000\n O O7 1.0000 0.3141 0.1515 0.1529 1.0000\n O O8 1.0000 0.2080 0.5272 0.0659 1.0000\n O O9 1.0000 0.5272 0.2080 0.5659 1.0000\n O O10 1.0000 0.3587 0.5219 0.6532 1.0000\n O O11 1.0000 0.1239 0.8596 0.8756 1.0000\n O O12 1.0000 0.3569 0.1925 0.8444 1.0000\n O O13 1.0000 0.8485 0.6859 0.3471 1.0000\n O O14 1.0000 0.1404 0.8761 0.6244 1.0000\n O O15 1.0000 0.8596 0.1239 0.3756 1.0000\n O O16 1.0000 0.6812 0.1814 0.9409 1.0000\n O O17 1.0000 0.6431 0.8075 0.1556 1.0000\n O O18 1.0000 0.1814 0.6812 0.4409 1.0000\n O O19 1.0000 0.6413 0.4781 0.3468 1.0000\n O O20 1.0000 0.4728 0.7920 0.4341 1.0000\n O O21 1.0000 0.7920 0.4728 0.9341 1.0000\n O O22 1.0000 0.6859 0.8485 0.8471 1.0000\n O O23 1.0000 0.5219 0.3587 0.1532 1.0000\n O O24 1.0000 0.1515 0.3141 0.6529 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ae850528-74d9-4861-8f82-ab99774f6147", "mp_id": "mp-2646946", "action_prompt": "Rotate all surrounding atoms within 1.6012 angstrom of the center atom at index 14 by 227.3181 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ErBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErBH4\n_chemical_formula_sum 'Er3 B3 H12'\n_cell_volume 133.5614\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.5439 1.0000 1\n Er Er1 1 0.3359 0.8892 0.6717 1\n Er Er2 1 0.6641 0.2174 0.3283 1\n B B3 1 1.0000 0.0547 0.0000 1\n B B4 1 0.3345 0.3862 0.6693 1\n B B5 1 0.6655 0.7169 0.3307 1\n H H6 1 0.9084 0.0936 0.8168 1\n H H7 1 0.0916 0.2769 0.1832 1\n H H8 1 0.7449 0.9183 0.0000 1\n H H9 1 0.2551 0.9183 1.0000 1\n H H10 1 0.0798 0.5184 0.6728 1\n H H11 1 0.9203 0.8456 0.3272 1\n H H12 1 0.4201 0.3338 0.8401 1\n H H13 1 0.5800 0.4937 0.1599 1\n H H14 1 0.5931 0.5184 0.6728 1\n H H15 1 0.4069 0.8456 0.3272 1\n H H16 1 0.2417 0.1764 0.4834 1\n H H17 1 0.7583 0.6930 0.5166 1\n", "output": "data_image0\n_chemical_formula_structural Er3B3H12\n_chemical_formula_sum \"Er3 B3 H12\"\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.5439 1.0000 1.0000\n Er Er2 1.0000 0.3359 0.8892 0.6717 1.0000\n Er Er3 1.0000 0.6641 0.2174 0.3283 1.0000\n B B1 1.0000 1.0000 0.0547 0.0000 1.0000\n B B2 1.0000 0.7080 0.3250 0.5468 1.0000\n B B3 1.0000 0.6655 0.7169 0.3307 1.0000\n H H1 1.0000 0.9084 0.0936 0.8168 1.0000\n H H2 1.0000 0.0916 0.2769 0.1832 1.0000\n H H3 1.0000 0.7449 0.9183 1e-06 1.0000\n H H4 1.0000 0.2551 0.9183 1.0000 1.0000\n H H5 1.0000 0.0798 0.5184 0.6728 1.0000\n H H6 1.0000 0.9203 0.8456 0.3272 1.0000\n H H7 1.0000 0.4201 0.3338 0.8401 1.0000\n H H8 1.0000 0.5800 0.4937 0.1599 1.0000\n H H9 1.0000 0.5931 0.5184 0.6728 1.0000\n H H10 1.0000 0.4069 0.8456 0.3272 1.0000\n H H11 1.0000 0.2417 0.1764 0.4834 1.0000\n H H12 1.0000 0.7583 0.6930 0.5166 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ee282b49-67d7-4ae1-ad54-acd197ac4d3e", "mp_id": "mp-26612", "action_prompt": "Rotate all surrounding atoms within 1.8047 angstrom of the center atom at index 26 by 232.3958 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe6 P6 O24'\n_cell_volume 457.2039\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4451 0.3849 0.5273 1\n Fe Fe1 1 0.0602 0.6151 0.0273 1\n Fe Fe2 1 0.6151 0.0602 0.5273 1\n Fe Fe3 1 0.5549 0.9398 0.0273 1\n Fe Fe4 1 0.9398 0.5549 0.5273 1\n Fe Fe5 1 0.3849 0.4451 0.0273 1\n P P6 1 0.6667 0.3333 0.8256 1\n P P7 1 0.3333 0.6667 0.3256 1\n P P8 1 0.6667 0.3333 0.2173 1\n P P9 1 0.3333 0.6667 0.7173 1\n P P10 1 0.0000 0.0000 0.4770 1\n P P11 1 0.0000 0.0000 0.9770 1\n O O12 1 0.2248 0.1200 0.5434 1\n O O13 1 0.1049 0.8800 0.0434 1\n O O14 1 0.4780 0.3450 0.8741 1\n O O15 1 0.1331 0.6550 0.3741 1\n O O16 1 0.1116 0.5283 0.6664 1\n O O17 1 0.5832 0.4717 0.1664 1\n O O18 1 0.4168 0.8884 0.6664 1\n O O19 1 0.5283 0.1116 0.1664 1\n O O20 1 0.6667 0.3333 0.3907 1\n O O21 1 0.0000 0.0000 0.3194 1\n O O22 1 0.3333 0.6667 0.8907 1\n O O23 1 0.6667 0.3333 0.6525 1\n O O24 1 0.3333 0.6667 0.1525 1\n O O25 1 0.8951 0.7752 0.5434 1\n O O26 1 0.1200 0.2248 0.0434 1\n O O27 1 0.6550 0.1331 0.8741 1\n O O28 1 0.5220 0.8669 0.3741 1\n O O29 1 0.8669 0.5220 0.8741 1\n O O30 1 0.3450 0.4780 0.3741 1\n O O31 1 0.4717 0.5832 0.6664 1\n O O32 1 0.8884 0.4168 0.1664 1\n O O33 1 0.8800 0.1049 0.5434 1\n O O34 1 0.7752 0.8951 0.0434 1\n O O35 1 0.0000 0.0000 0.8194 1\n", "output": "data_image0\n_chemical_formula_structural Fe6P6O24\n_chemical_formula_sum \"Fe6 P6 O24\"\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4451 0.3849 0.5273 1.0000\n Fe Fe2 1.0000 0.0602 0.6151 0.0273 1.0000\n Fe Fe3 1.0000 0.6151 0.0602 0.5273 1.0000\n Fe Fe4 1.0000 0.5549 0.9398 0.0273 1.0000\n Fe Fe5 1.0000 0.9398 0.5549 0.5273 1.0000\n Fe Fe6 1.0000 0.3849 0.4451 0.0273 1.0000\n P P1 1.0000 0.6667 0.3333 0.8256 1.0000\n P P2 1.0000 0.3333 0.6667 0.3256 1.0000\n P P3 1.0000 0.6667 0.3333 0.2173 1.0000\n P P4 1.0000 0.3333 0.6667 0.7173 1.0000\n P P5 1.0000 0.0000 0.0000 0.4770 1.0000\n P P6 1.0000 0.9372 0.0000 0.4785 1.0000\n O O1 1.0000 0.2248 0.1200 0.5434 1.0000\n O O2 1.0000 0.1049 0.8800 0.0434 1.0000\n O O3 1.0000 0.4780 0.3450 0.8741 1.0000\n O O4 1.0000 0.1331 0.6550 0.3741 1.0000\n O O5 1.0000 0.1116 0.5283 0.6664 1.0000\n O O6 1.0000 0.5832 0.4717 0.1664 1.0000\n O O7 1.0000 0.4168 0.8884 0.6664 1.0000\n O O8 1.0000 0.5283 0.1116 0.1664 1.0000\n O O9 1.0000 0.6667 0.3333 0.3907 1.0000\n O O10 1.0000 0.0000 0.0000 0.3194 1.0000\n O O11 1.0000 0.3333 0.6667 0.8907 1.0000\n O O12 1.0000 0.6667 0.3333 0.6525 1.0000\n O O13 1.0000 0.3333 0.6667 0.1525 1.0000\n O O14 1.0000 0.8951 0.7752 0.5434 1.0000\n O O15 1.0000 0.1200 0.2248 0.0434 1.0000\n O O16 1.0000 0.6550 0.1331 0.8741 1.0000\n O O17 1.0000 0.5220 0.8669 0.3741 1.0000\n O O18 1.0000 0.8669 0.5220 0.8741 1.0000\n O O19 1.0000 0.3450 0.4780 0.3741 1.0000\n O O20 1.0000 0.4717 0.5832 0.6664 1.0000\n O O21 1.0000 0.8884 0.4168 0.1664 1.0000\n O O22 1.0000 0.8800 0.1049 0.5434 1.0000\n O O23 1.0000 0.7752 0.8951 0.0434 1.0000\n O O24 1.0000 0.0000 0.0000 0.8194 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e7fd10e6-3a04-47f7-82ed-2add683921e4", "mp_id": "mp-2715259", "action_prompt": "Rotate all surrounding atoms within 1.8229 angstrom of the center atom at index 63 by 140.5254 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3La2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3La2(PO4)3\n_chemical_formula_sum 'Na12 La8 P12 O48'\n_cell_volume 1256.1284\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2425 0.7704 0.9952 1\n Na Na1 1 0.7425 0.7296 0.4952 1\n Na Na2 1 0.7425 0.2704 0.9952 1\n Na Na3 1 0.2425 0.2296 0.4952 1\n Na Na4 1 0.5005 0.0984 0.7347 1\n Na Na5 1 0.5005 0.9016 0.2347 1\n Na Na6 1 0.0005 0.5984 0.7347 1\n Na Na7 1 0.0005 0.4016 0.2347 1\n Na Na8 1 0.8106 0.9341 0.1916 1\n Na Na9 1 0.8106 0.0659 0.6916 1\n Na Na10 1 0.3106 0.4341 0.1916 1\n Na Na11 1 0.3106 0.5659 0.6916 1\n La La12 1 0.1027 0.7670 0.5453 1\n La La13 1 0.8995 0.7503 0.9459 1\n La La14 1 0.8995 0.2497 0.4459 1\n La La15 1 0.1027 0.2330 0.0453 1\n La La16 1 0.6027 0.2670 0.5453 1\n La La17 1 0.3995 0.2503 0.9459 1\n La La18 1 0.3995 0.7497 0.4459 1\n La La19 1 0.6027 0.7330 0.0453 1\n P P20 1 0.9913 0.9336 0.7340 1\n P P21 1 0.9913 0.0664 0.2340 1\n P P22 1 0.4913 0.4336 0.7340 1\n P P23 1 0.4913 0.5664 0.2340 1\n P P24 1 0.3567 0.8993 0.7686 1\n P P25 1 0.6571 0.9131 0.7539 1\n P P26 1 0.6571 0.0869 0.2539 1\n P P27 1 0.3567 0.1007 0.2686 1\n P P28 1 0.8567 0.3993 0.7686 1\n P P29 1 0.1571 0.4131 0.7539 1\n P P30 1 0.1571 0.5869 0.2539 1\n P P31 1 0.8567 0.6007 0.2686 1\n O O32 1 0.1609 0.5762 0.7585 1\n O O33 1 0.8426 0.5593 0.7349 1\n O O34 1 0.8426 0.4407 0.2349 1\n O O35 1 0.1609 0.4238 0.2585 1\n O O36 1 0.6609 0.0762 0.7585 1\n O O37 1 0.3426 0.0593 0.7349 1\n O O38 1 0.3426 0.9407 0.2349 1\n O O39 1 0.6609 0.9238 0.2585 1\n O O40 1 0.4402 0.5256 0.5736 1\n O O41 1 0.5404 0.5283 0.8927 1\n O O42 1 0.5404 0.4717 0.3927 1\n O O43 1 0.4402 0.4744 0.0736 1\n O O44 1 0.9402 0.0256 0.5736 1\n O O45 1 0.0404 0.0283 0.8927 1\n O O46 1 0.0404 0.9717 0.3927 1\n O O47 1 0.9402 0.9744 0.0736 1\n O O48 1 0.2716 0.8303 0.7684 1\n O O49 1 0.7387 0.8575 0.7363 1\n O O50 1 0.7387 0.1425 0.2363 1\n O O51 1 0.2716 0.1697 0.2684 1\n O O52 1 0.7716 0.3303 0.7684 1\n O O53 1 0.2387 0.3575 0.7363 1\n O O54 1 0.2387 0.6425 0.2363 1\n O O55 1 0.7716 0.6697 0.2684 1\n O O56 1 0.3611 0.8300 0.6276 1\n O O57 1 0.6725 0.8636 0.9216 1\n O O58 1 0.6725 0.1364 0.4216 1\n O O59 1 0.3611 0.1700 0.1276 1\n O O60 1 0.8611 0.3300 0.6276 1\n O O61 1 0.1725 0.3636 0.9216 1\n O O62 1 0.1725 0.6364 0.4216 1\n O O63 1 0.8611 0.6700 0.1276 1\n O O64 1 0.4559 0.8692 0.9409 1\n O O65 1 0.5551 0.8611 0.6022 1\n O O66 1 0.5551 0.1389 0.1022 1\n O O67 1 0.4559 0.1308 0.4409 1\n O O68 1 0.9559 0.3692 0.9409 1\n O O69 1 0.0551 0.3611 0.6022 1\n O O70 1 0.0551 0.6389 0.1022 1\n O O71 1 0.9559 0.6308 0.4409 1\n O O72 1 0.0706 0.8334 0.7517 1\n O O73 1 0.9095 0.8429 0.7224 1\n O O74 1 0.9095 0.1571 0.2224 1\n O O75 1 0.0706 0.1666 0.2517 1\n O O76 1 0.5706 0.3334 0.7517 1\n O O77 1 0.4095 0.3429 0.7224 1\n O O78 1 0.4095 0.6571 0.2224 1\n O O79 1 0.5706 0.6666 0.2517 1\n", "output": "data_image0\n_chemical_formula_structural Na12La8P12O48\n_chemical_formula_sum \"Na12 La8 P12 O48\"\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2425 0.7704 0.9952 1.0000\n Na Na2 1.0000 0.7425 0.7296 0.4952 1.0000\n Na Na3 1.0000 0.7425 0.2704 0.9952 1.0000\n Na Na4 1.0000 0.2425 0.2296 0.4952 1.0000\n Na Na5 1.0000 0.5005 0.0984 0.7347 1.0000\n Na Na6 1.0000 0.5005 0.9016 0.2347 1.0000\n Na Na7 1.0000 0.0005 0.5984 0.7347 1.0000\n Na Na8 1.0000 0.0005 0.4016 0.2347 1.0000\n Na Na9 1.0000 0.8106 0.9341 0.1916 1.0000\n Na Na10 1.0000 0.8106 0.0659 0.6916 1.0000\n Na Na11 1.0000 0.3106 0.4341 0.1916 1.0000\n Na Na12 1.0000 0.3106 0.5659 0.6916 1.0000\n La La1 1.0000 0.1027 0.7670 0.5453 1.0000\n La La2 1.0000 0.8995 0.7503 0.9459 1.0000\n La La3 1.0000 0.8995 0.2497 0.4459 1.0000\n La La4 1.0000 0.1027 0.2330 0.0453 1.0000\n La La5 1.0000 0.6027 0.2670 0.5453 1.0000\n La La6 1.0000 0.3995 0.2503 0.9459 1.0000\n La La7 1.0000 0.3995 0.7497 0.4459 1.0000\n La La8 1.0000 0.6027 0.7330 0.0453 1.0000\n P P1 1.0000 0.9913 0.9336 0.7340 1.0000\n P P2 1.0000 0.9913 0.0664 0.2340 1.0000\n P P3 1.0000 0.4913 0.4336 0.7340 1.0000\n P P4 1.0000 0.4913 0.5664 0.2340 1.0000\n P P5 1.0000 0.3567 0.8993 0.7686 1.0000\n P P6 1.0000 0.6571 0.9131 0.7539 1.0000\n P P7 1.0000 0.6571 0.0869 0.2539 1.0000\n P P8 1.0000 0.3567 0.1007 0.2686 1.0000\n P P9 1.0000 0.8567 0.3993 0.7686 1.0000\n P P10 1.0000 0.1571 0.4131 0.7539 1.0000\n P P11 1.0000 0.1571 0.5869 0.2539 1.0000\n P P12 1.0000 0.9303 0.6007 0.0880 1.0000\n O O1 1.0000 0.1609 0.5762 0.7585 1.0000\n O O2 1.0000 0.8426 0.5593 0.7349 1.0000\n O O3 1.0000 0.8426 0.4407 0.2349 1.0000\n O O4 1.0000 0.1609 0.4238 0.2585 1.0000\n O O5 1.0000 0.6609 0.0762 0.7585 1.0000\n O O6 1.0000 0.3426 0.0593 0.7349 1.0000\n O O7 1.0000 0.3426 0.9407 0.2349 1.0000\n O O8 1.0000 0.6609 0.9238 0.2585 1.0000\n O O9 1.0000 0.4402 0.5256 0.5736 1.0000\n O O10 1.0000 0.5404 0.5283 0.8927 1.0000\n O O11 1.0000 0.5404 0.4717 0.3927 1.0000\n O O12 1.0000 0.4402 0.4744 0.0736 1.0000\n O O13 1.0000 0.9402 0.0256 0.5736 1.0000\n O O14 1.0000 0.0404 0.0283 0.8927 1.0000\n O O15 1.0000 0.0404 0.9717 0.3927 1.0000\n O O16 1.0000 0.9402 0.9744 0.0736 1.0000\n O O17 1.0000 0.2716 0.8303 0.7684 1.0000\n O O18 1.0000 0.7387 0.8575 0.7363 1.0000\n O O19 1.0000 0.7387 0.1425 0.2363 1.0000\n O O20 1.0000 0.2716 0.1697 0.2684 1.0000\n O O21 1.0000 0.7716 0.3303 0.7684 1.0000\n O O22 1.0000 0.2387 0.3575 0.7363 1.0000\n O O23 1.0000 0.2387 0.6425 0.2363 1.0000\n O O24 1.0000 0.7716 0.6697 0.2684 1.0000\n O O25 1.0000 0.3611 0.8300 0.6276 1.0000\n O O26 1.0000 0.6725 0.8636 0.9216 1.0000\n O O27 1.0000 0.6725 0.1364 0.4216 1.0000\n O O28 1.0000 0.3611 0.1700 0.1276 1.0000\n O O29 1.0000 0.8611 0.3300 0.6276 1.0000\n O O30 1.0000 0.1725 0.3636 0.9216 1.0000\n O O31 1.0000 0.1725 0.6364 0.4216 1.0000\n O O32 1.0000 0.8611 0.6700 0.1276 1.0000\n O O33 1.0000 0.4559 0.8692 0.9409 1.0000\n O O34 1.0000 0.5551 0.8611 0.6022 1.0000\n O O35 1.0000 0.5551 0.1389 0.1022 1.0000\n O O36 1.0000 0.4559 0.1308 0.4409 1.0000\n O O37 1.0000 0.9559 0.3692 0.9409 1.0000\n O O38 1.0000 0.0551 0.3611 0.6022 1.0000\n O O39 1.0000 0.0551 0.6389 0.1022 1.0000\n O O40 1.0000 0.9559 0.6308 0.4409 1.0000\n O O41 1.0000 0.0706 0.8334 0.7517 1.0000\n O O42 1.0000 0.9095 0.8429 0.7224 1.0000\n O O43 1.0000 0.9095 0.1571 0.2224 1.0000\n O O44 1.0000 0.0706 0.1666 0.2517 1.0000\n O O45 1.0000 0.5706 0.3334 0.7517 1.0000\n O O46 1.0000 0.4095 0.3429 0.7224 1.0000\n O O47 1.0000 0.4095 0.6571 0.2224 1.0000\n O O48 1.0000 0.5706 0.6666 0.2517 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "db0eeabf-18c9-4c96-9899-8586e8a47b92", "mp_id": "mp-2715379", "action_prompt": "Rotate all surrounding atoms within 2.0839 angstrom of the center atom at index 56 by 251.8979 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na6Hf3MgSi2(PO6)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6Hf3MgSi2(PO6)4\n_chemical_formula_sum 'Na12 Hf6 Mg2 Si4 P8 O48'\n_cell_volume 1063.6972\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2501 0.7488 0.9994 1\n Na Na1 1 0.7423 0.7462 0.4774 1\n Na Na2 1 0.7501 0.2488 0.9994 1\n Na Na3 1 0.2423 0.2462 0.4774 1\n Na Na4 1 0.5102 0.0913 0.7695 1\n Na Na5 1 0.4973 0.8859 0.2336 1\n Na Na6 1 0.0102 0.5913 0.7695 1\n Na Na7 1 0.9973 0.3859 0.2336 1\n Na Na8 1 0.7974 0.9260 0.2077 1\n Na Na9 1 0.1853 0.0814 0.8114 1\n Na Na10 1 0.2974 0.4260 0.2077 1\n Na Na11 1 0.6853 0.5814 0.8114 1\n Hf Hf12 1 0.1046 0.7488 0.5583 1\n Hf Hf13 1 0.8945 0.7548 0.9346 1\n Hf Hf14 1 0.8961 0.2529 0.4422 1\n Hf Hf15 1 0.6046 0.2488 0.5583 1\n Hf Hf16 1 0.3945 0.2548 0.9346 1\n Hf Hf17 1 0.3961 0.7529 0.4422 1\n Mg Mg18 1 0.1041 0.2445 0.0606 1\n Mg Mg19 1 0.6041 0.7445 0.0606 1\n Si Si20 1 0.6497 0.8989 0.7515 1\n Si Si21 1 0.3509 0.1010 0.2518 1\n Si Si22 1 0.1497 0.3989 0.7515 1\n Si Si23 1 0.8509 0.6010 0.2518 1\n P P24 1 0.9984 0.9584 0.7469 1\n P P25 1 0.0023 0.0458 0.2557 1\n P P26 1 0.4984 0.4584 0.7469 1\n P P27 1 0.5023 0.5458 0.2557 1\n P P28 1 0.3573 0.8955 0.7654 1\n P P29 1 0.6455 0.1058 0.2405 1\n P P30 1 0.8573 0.3955 0.7654 1\n P P31 1 0.1455 0.6058 0.2405 1\n O O32 1 0.1569 0.5797 0.7379 1\n O O33 1 0.8536 0.5691 0.7571 1\n O O34 1 0.8493 0.4181 0.2573 1\n O O35 1 0.1503 0.4364 0.2469 1\n O O36 1 0.6569 0.0797 0.7379 1\n O O37 1 0.3536 0.0691 0.7571 1\n O O38 1 0.3493 0.9181 0.2573 1\n O O39 1 0.6503 0.9364 0.2469 1\n O O40 1 0.4300 0.5475 0.5715 1\n O O41 1 0.5622 0.5599 0.9077 1\n O O42 1 0.5654 0.4528 0.4268 1\n O O43 1 0.4426 0.4373 0.0927 1\n O O44 1 0.9300 0.0475 0.5715 1\n O O45 1 0.0622 0.0599 0.9077 1\n O O46 1 0.0654 0.9528 0.4268 1\n O O47 1 0.9426 0.9373 0.0927 1\n O O48 1 0.2566 0.8441 0.7432 1\n O O49 1 0.7451 0.8165 0.7564 1\n O O50 1 0.7417 0.1672 0.2527 1\n O O51 1 0.2582 0.1832 0.2443 1\n O O52 1 0.7566 0.3441 0.7432 1\n O O53 1 0.2451 0.3165 0.7564 1\n O O54 1 0.2417 0.6672 0.2527 1\n O O55 1 0.7582 0.6832 0.2443 1\n O O56 1 0.3595 0.8473 0.6020 1\n O O57 1 0.6488 0.8656 0.9242 1\n O O58 1 0.6449 0.1625 0.4010 1\n O O59 1 0.3545 0.1391 0.0756 1\n O O60 1 0.8595 0.3473 0.6020 1\n O O61 1 0.1488 0.3656 0.9242 1\n O O62 1 0.1449 0.6625 0.4010 1\n O O63 1 0.8545 0.6391 0.0756 1\n O O64 1 0.4522 0.8400 0.9387 1\n O O65 1 0.5408 0.8310 0.5723 1\n O O66 1 0.5465 0.1625 0.0658 1\n O O67 1 0.4642 0.1593 0.4263 1\n O O68 1 0.9522 0.3400 0.9387 1\n O O69 1 0.0408 0.3310 0.5723 1\n O O70 1 0.0465 0.6625 0.0658 1\n O O71 1 0.9642 0.6593 0.4263 1\n O O72 1 0.0782 0.8617 0.7360 1\n O O73 1 0.9281 0.8459 0.7585 1\n O O74 1 0.9147 0.1299 0.2563 1\n O O75 1 0.0698 0.1571 0.2421 1\n O O76 1 0.5782 0.3617 0.7360 1\n O O77 1 0.4281 0.3459 0.7585 1\n O O78 1 0.4147 0.6299 0.2563 1\n O O79 1 0.5698 0.6571 0.2421 1\n", "output": "data_image0\n_chemical_formula_structural Na12Hf6Mg2Si4P8O48\n_chemical_formula_sum \"Na12 Hf6 Mg2 Si4 P8 O48\"\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2501 0.7488 0.9994 1.0000\n Na Na2 1.0000 0.7423 0.7462 0.4774 1.0000\n Na Na3 1.0000 0.7501 0.2488 0.9994 1.0000\n Na Na4 1.0000 0.2423 0.2462 0.4774 1.0000\n Na Na5 1.0000 0.5102 0.0913 0.7695 1.0000\n Na Na6 1.0000 0.4973 0.8859 0.2336 1.0000\n Na Na7 1.0000 0.0102 0.5913 0.7695 1.0000\n Na Na8 1.0000 0.9973 0.3859 0.2336 1.0000\n Na Na9 1.0000 0.7974 0.9260 0.2077 1.0000\n Na Na10 1.0000 0.1853 0.0814 0.8114 1.0000\n Na Na11 1.0000 0.2974 0.4260 0.2077 1.0000\n Na Na12 1.0000 0.6853 0.5814 0.8114 1.0000\n Hf Hf1 1.0000 0.1046 0.7488 0.5583 1.0000\n Hf Hf2 1.0000 0.8945 0.7548 0.9346 1.0000\n Hf Hf3 1.0000 0.8961 0.2529 0.4422 1.0000\n Hf Hf4 1.0000 0.6046 0.2488 0.5583 1.0000\n Hf Hf5 1.0000 0.3945 0.2548 0.9346 1.0000\n Hf Hf6 1.0000 0.5003 0.7520 0.7588 1.0000\n Mg Mg1 1.0000 0.1041 0.2445 0.0606 1.0000\n Mg Mg2 1.0000 0.6041 0.7445 0.0606 1.0000\n Si Si1 1.0000 0.6497 0.8989 0.7515 1.0000\n Si Si2 1.0000 0.3509 0.1010 0.2518 1.0000\n Si Si3 1.0000 0.1497 0.3989 0.7515 1.0000\n Si Si4 1.0000 0.8509 0.6010 0.2518 1.0000\n P P1 1.0000 0.9984 0.9584 0.7469 1.0000\n P P2 1.0000 0.0023 0.0458 0.2557 1.0000\n P P3 1.0000 0.4984 0.4584 0.7469 1.0000\n P P4 1.0000 0.5023 0.5458 0.2557 1.0000\n P P5 1.0000 0.2690 0.9602 0.4972 1.0000\n P P6 1.0000 0.6455 0.1058 0.2405 1.0000\n P P7 1.0000 0.8573 0.3955 0.7654 1.0000\n P P8 1.0000 0.1455 0.6058 0.2405 1.0000\n O O1 1.0000 0.1569 0.5797 0.7379 1.0000\n O O2 1.0000 0.8536 0.5691 0.7571 1.0000\n O O3 1.0000 0.8493 0.4181 0.2573 1.0000\n O O4 1.0000 0.1503 0.4364 0.2469 1.0000\n O O5 1.0000 0.6569 0.0797 0.7379 1.0000\n O O6 1.0000 0.3536 0.0691 0.7571 1.0000\n O O7 1.0000 0.3493 0.9181 0.2573 1.0000\n O O8 1.0000 0.6503 0.9364 0.2469 1.0000\n O O9 1.0000 0.4300 0.5475 0.5715 1.0000\n O O10 1.0000 0.5622 0.5599 0.9077 1.0000\n O O11 1.0000 0.5654 0.4528 0.4268 1.0000\n O O12 1.0000 0.4426 0.4373 0.0927 1.0000\n O O13 1.0000 0.9300 0.0475 0.5715 1.0000\n O O14 1.0000 0.0622 0.0599 0.9077 1.0000\n O O15 1.0000 0.0654 0.9528 0.4268 1.0000\n O O16 1.0000 0.9426 0.9373 0.0927 1.0000\n O O17 1.0000 0.2566 0.8441 0.7432 1.0000\n O O18 1.0000 0.7451 0.8165 0.7564 1.0000\n O O19 1.0000 0.7417 0.1672 0.2527 1.0000\n O O20 1.0000 0.2582 0.1832 0.2443 1.0000\n O O21 1.0000 0.7566 0.3441 0.7432 1.0000\n O O22 1.0000 0.2451 0.3165 0.7564 1.0000\n O O23 1.0000 0.2417 0.6672 0.2527 1.0000\n O O24 1.0000 0.7582 0.6832 0.2443 1.0000\n O O25 1.0000 0.3595 0.8473 0.6020 1.0000\n O O26 1.0000 0.6488 0.8656 0.9242 1.0000\n O O27 1.0000 0.6449 0.1625 0.4010 1.0000\n O O28 1.0000 0.3545 0.1391 0.0756 1.0000\n O O29 1.0000 0.8595 0.3473 0.6020 1.0000\n O O30 1.0000 0.1488 0.3656 0.9242 1.0000\n O O31 1.0000 0.1449 0.6625 0.4010 1.0000\n O O32 1.0000 0.8545 0.6391 0.0756 1.0000\n O O33 1.0000 0.4522 0.8400 0.9387 1.0000\n O O34 1.0000 0.5408 0.8310 0.5723 1.0000\n O O35 1.0000 0.5465 0.1625 0.0658 1.0000\n O O36 1.0000 0.4642 0.1593 0.4263 1.0000\n O O37 1.0000 0.9522 0.3400 0.9387 1.0000\n O O38 1.0000 0.0408 0.3310 0.5723 1.0000\n O O39 1.0000 0.0465 0.6625 0.0658 1.0000\n O O40 1.0000 0.9642 0.6593 0.4263 1.0000\n O O41 1.0000 0.0782 0.8617 0.7360 1.0000\n O O42 1.0000 0.9281 0.8459 0.7585 1.0000\n O O43 1.0000 0.9147 0.1299 0.2563 1.0000\n O O44 1.0000 0.0698 0.1571 0.2421 1.0000\n O O45 1.0000 0.5782 0.3617 0.7360 1.0000\n O O46 1.0000 0.4281 0.3459 0.7585 1.0000\n O O47 1.0000 0.4147 0.6299 0.2563 1.0000\n O O48 1.0000 0.5698 0.6571 0.2421 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "022d1b35-d60d-4f7c-a5c8-20786da8b9f8", "mp_id": "mp-27286", "action_prompt": "Rotate all surrounding atoms within 2.1936 angstrom of the center atom at index 22 by 274.5772 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba(Ag3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Ag3O2)2\n_chemical_formula_sum 'Ba4 Ag24 O16'\n_cell_volume 778.1146\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.8775 0.5000 1\n Ba Ba1 1 0.2500 0.6225 -0.0000 1\n Ba Ba2 1 0.7500 0.1225 0.5000 1\n Ba Ba3 1 0.7500 0.3775 -0.0000 1\n Ag Ag4 1 0.2928 0.2379 0.3742 1\n Ag Ag5 1 0.0760 0.5345 0.2631 1\n Ag Ag6 1 0.4240 0.9655 0.7631 1\n Ag Ag7 1 0.0760 0.9655 0.2369 1\n Ag Ag8 1 0.9240 0.0345 0.7631 1\n Ag Ag9 1 0.9240 0.4655 0.7369 1\n Ag Ag10 1 0.5760 0.0345 0.2369 1\n Ag Ag11 1 0.5760 0.4655 0.2631 1\n Ag Ag12 1 0.3985 0.7500 0.2500 1\n Ag Ag13 1 0.1015 0.7500 0.7500 1\n Ag Ag14 1 0.6015 0.2500 0.7500 1\n Ag Ag15 1 0.8985 0.2500 0.2500 1\n Ag Ag16 1 0.2072 0.2379 0.6258 1\n Ag Ag17 1 0.2072 0.2621 0.8742 1\n Ag Ag18 1 0.7072 0.7621 0.6258 1\n Ag Ag19 1 0.7072 0.7379 0.8742 1\n Ag Ag20 1 0.7928 0.7621 0.3742 1\n Ag Ag21 1 0.7928 0.7379 0.1258 1\n Ag Ag22 1 0.5000 0.5000 0.5000 1\n Ag Ag23 1 0.5000 -0.0000 -0.0000 1\n Ag Ag24 1 -0.0000 0.5000 0.5000 1\n Ag Ag25 1 -0.0000 -0.0000 -0.0000 1\n Ag Ag26 1 0.4240 0.5345 0.7369 1\n Ag Ag27 1 0.2928 0.2621 0.1258 1\n O O28 1 0.5773 0.3359 0.3943 1\n O O29 1 0.5773 0.1641 0.1057 1\n O O30 1 0.9227 0.3359 0.6057 1\n O O31 1 0.9227 0.1641 0.8943 1\n O O32 1 0.0773 0.6641 0.3943 1\n O O33 1 0.0773 0.8359 0.1057 1\n O O34 1 0.0518 0.0914 0.3705 1\n O O35 1 0.0518 0.4086 0.1295 1\n O O36 1 0.4482 0.0914 0.6295 1\n O O37 1 0.4482 0.4086 0.8705 1\n O O38 1 0.9482 0.9086 0.6295 1\n O O39 1 0.9482 0.5914 0.8705 1\n O O40 1 0.5518 0.9086 0.3705 1\n O O41 1 0.5518 0.5914 0.1295 1\n O O42 1 0.4227 0.6641 0.6057 1\n O O43 1 0.4227 0.8359 0.8943 1\n", "output": "data_image0\n_chemical_formula_structural Ba4Ag24O16\n_chemical_formula_sum \"Ba4 Ag24 O16\"\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.8775 0.5000 1.0000\n Ba Ba2 1.0000 0.2500 0.6225 0.0000 1.0000\n Ba Ba3 1.0000 0.7500 0.1225 0.5000 1.0000\n Ba Ba4 1.0000 0.7500 0.3775 0.0000 1.0000\n Ag Ag1 1.0000 0.2928 0.2379 0.3742 1.0000\n Ag Ag2 1.0000 0.0760 0.5345 0.2631 1.0000\n Ag Ag3 1.0000 0.4240 0.9655 0.7631 1.0000\n Ag Ag4 1.0000 0.0760 0.9655 0.2369 1.0000\n Ag Ag5 1.0000 0.9240 0.0345 0.7631 1.0000\n Ag Ag6 1.0000 0.9240 0.4655 0.7369 1.0000\n Ag Ag7 1.0000 0.5760 0.0345 0.2369 1.0000\n Ag Ag8 1.0000 0.5760 0.4655 0.2631 1.0000\n Ag Ag9 1.0000 0.3985 0.7500 0.2500 1.0000\n Ag Ag10 1.0000 0.1015 0.7500 0.7500 1.0000\n Ag Ag11 1.0000 0.6015 0.2500 0.7500 1.0000\n Ag Ag12 1.0000 0.8985 0.2500 0.2500 1.0000\n Ag Ag13 1.0000 0.2072 0.2379 0.6258 1.0000\n Ag Ag14 1.0000 0.2072 0.2621 0.8742 1.0000\n Ag Ag15 1.0000 0.7072 0.7621 0.6258 1.0000\n Ag Ag16 1.0000 0.7072 0.7379 0.8742 1.0000\n Ag Ag17 1.0000 0.7928 0.7621 0.3742 1.0000\n Ag Ag18 1.0000 0.7928 0.7379 0.1258 1.0000\n Ag Ag19 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag20 1.0000 0.5000 0.0000 0.0000 1.0000\n Ag Ag21 1.0000 0.0000 0.5000 0.5000 1.0000\n Ag Ag22 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag23 1.0000 0.4240 0.5345 0.7369 1.0000\n Ag Ag24 1.0000 0.2928 0.2621 0.1258 1.0000\n O O1 1.0000 0.7102 0.3359 0.5313 1.0000\n O O2 1.0000 0.5773 0.1641 0.1057 1.0000\n O O3 1.0000 0.9227 0.3359 0.6057 1.0000\n O O4 1.0000 0.9227 0.1641 0.8943 1.0000\n O O5 1.0000 0.0773 0.6641 0.3943 1.0000\n O O6 1.0000 0.0773 0.8359 0.1057 1.0000\n O O7 1.0000 0.0518 0.0914 0.3705 1.0000\n O O8 1.0000 0.0518 0.4086 0.1295 1.0000\n O O9 1.0000 0.4482 0.0914 0.6295 1.0000\n O O10 1.0000 0.4482 0.4086 0.8705 1.0000\n O O11 1.0000 0.9482 0.9086 0.6295 1.0000\n O O12 1.0000 0.9482 0.5914 0.8705 1.0000\n O O13 1.0000 0.5518 0.9086 0.3705 1.0000\n O O14 1.0000 0.5518 0.5914 0.1295 1.0000\n O O15 1.0000 0.2898 0.6641 0.4687 1.0000\n O O16 1.0000 0.4227 0.8359 0.8943 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "67a9b802-82a0-454e-ad3d-9198d153a858", "mp_id": "mp-27341", "action_prompt": "Rotate all surrounding atoms within 1.8357 angstrom of the center atom at index 6 by 119.5545 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BH4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH4N\n_chemical_formula_sum 'B12 H48 N12'\n_cell_volume 630.1036\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8545 0.7500 0.1150 1\n B B1 1 0.8545 0.2500 0.3850 1\n B B2 1 0.1455 0.2500 0.8850 1\n B B3 1 0.1455 0.7500 0.6150 1\n B B4 1 0.8510 0.1319 0.5723 1\n B B5 1 0.8510 0.8681 0.9277 1\n B B6 1 0.1490 0.6319 0.4277 1\n B B7 1 0.1490 0.3681 0.0723 1\n B B8 1 0.1490 0.8681 0.4277 1\n B B9 1 0.1490 0.1319 0.0723 1\n B B10 1 0.8510 0.3681 0.5723 1\n B B11 1 0.8510 0.6319 0.9277 1\n H H12 1 0.1668 0.7500 0.2939 1\n H H13 1 0.1668 0.2500 0.2061 1\n H H14 1 0.8332 0.2500 0.7061 1\n H H15 1 0.8332 0.7500 0.7939 1\n H H16 1 0.4793 0.7500 0.3601 1\n H H17 1 0.4793 0.2500 0.1399 1\n H H18 1 0.5207 0.2500 0.6399 1\n H H19 1 0.5207 0.7500 0.8601 1\n H H20 1 0.7376 0.0467 0.6169 1\n H H21 1 0.7376 0.9533 0.8831 1\n H H22 1 0.2624 0.5467 0.3831 1\n H H23 1 0.2624 0.4533 0.1169 1\n H H24 1 0.2624 0.9533 0.3831 1\n H H25 1 0.2624 0.0467 0.1169 1\n H H26 1 0.7376 0.4533 0.6169 1\n H H27 1 0.7376 0.5467 0.8831 1\n H H28 1 0.1232 0.1274 0.5749 1\n H H29 1 0.8307 0.0633 0.4127 1\n H H30 1 0.1232 0.8726 0.9251 1\n H H31 1 0.8768 0.3726 0.0749 1\n H H32 1 0.8768 0.8726 0.4251 1\n H H33 1 0.8768 0.1274 0.0749 1\n H H34 1 0.1232 0.3726 0.5749 1\n H H35 1 0.1232 0.6274 0.9251 1\n H H36 1 0.1270 0.7500 0.1192 1\n H H37 1 0.1270 0.2500 0.3808 1\n H H38 1 0.8730 0.2500 0.8808 1\n H H39 1 0.8730 0.7500 0.6192 1\n H H40 1 0.7430 0.7500 0.2049 1\n H H41 1 0.7430 0.2500 0.2951 1\n H H42 1 0.2570 0.2500 0.7951 1\n H H43 1 0.2570 0.7500 0.7049 1\n H H44 1 0.5214 0.6289 0.0551 1\n H H45 1 0.5214 0.3711 0.4449 1\n H H46 1 0.4786 0.1289 0.9449 1\n H H47 1 0.4786 0.8711 0.5551 1\n H H48 1 0.4786 0.3711 0.9449 1\n H H49 1 0.4786 0.6289 0.5551 1\n H H50 1 0.5214 0.8711 0.0551 1\n H H51 1 0.5214 0.1289 0.4449 1\n H H52 1 0.8307 0.5633 0.0873 1\n H H53 1 0.8307 0.4367 0.4127 1\n H H54 1 0.1693 0.0633 0.9127 1\n H H55 1 0.1693 0.9367 0.5873 1\n H H56 1 0.1693 0.4367 0.9127 1\n H H57 1 0.1693 0.5633 0.5873 1\n H H58 1 0.8307 0.9367 0.0873 1\n H H59 1 0.8768 0.6274 0.4251 1\n N N60 1 0.7491 0.1375 0.4501 1\n N N61 1 0.7491 0.8625 0.0499 1\n N N62 1 0.2509 0.6375 0.5499 1\n N N63 1 0.2509 0.3625 0.9501 1\n N N64 1 0.2509 0.8625 0.5499 1\n N N65 1 0.2509 0.1375 0.9501 1\n N N66 1 0.7491 0.3625 0.4501 1\n N N67 1 0.7491 0.6375 0.0499 1\n N N68 1 0.7481 0.7500 0.8709 1\n N N69 1 0.7481 0.2500 0.6291 1\n N N70 1 0.2519 0.2500 0.1291 1\n N N71 1 0.2519 0.7500 0.3709 1\n", "output": "data_image0\n_chemical_formula_structural B12H48N12\n_chemical_formula_sum \"B12 H48 N12\"\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.8545 0.7500 0.1150 1.0000\n B B2 1.0000 0.8545 0.2500 0.3850 1.0000\n B B3 1.0000 0.1455 0.2500 0.8850 1.0000\n B B4 1.0000 0.1455 0.7500 0.6150 1.0000\n B B5 1.0000 0.8510 0.1319 0.5723 1.0000\n B B6 1.0000 0.8510 0.8681 0.9277 1.0000\n B B7 1.0000 0.1490 0.6319 0.4277 1.0000\n B B8 1.0000 0.1490 0.3681 0.0723 1.0000\n B B9 1.0000 0.1490 0.8681 0.4277 1.0000\n B B10 1.0000 0.1490 0.1319 0.0723 1.0000\n B B11 1.0000 0.8510 0.3681 0.5723 1.0000\n B B12 1.0000 0.8510 0.6319 0.9277 1.0000\n H H1 1.0000 0.1668 0.7500 0.2939 1.0000\n H H2 1.0000 0.1668 0.2500 0.2061 1.0000\n H H3 1.0000 0.8332 0.2500 0.7061 1.0000\n H H4 1.0000 0.8332 0.7500 0.7939 1.0000\n H H5 1.0000 0.4793 0.7500 0.3601 1.0000\n H H6 1.0000 0.4793 0.2500 0.1399 1.0000\n H H7 1.0000 0.5207 0.2500 0.6399 1.0000\n H H8 1.0000 0.5207 0.7500 0.8601 1.0000\n H H9 1.0000 0.7376 0.0467 0.6169 1.0000\n H H10 1.0000 0.7376 0.9533 0.8831 1.0000\n H H11 1.0000 0.2803 0.7130 0.3831 1.0000\n H H12 1.0000 0.2624 0.4533 0.1169 1.0000\n H H13 1.0000 0.2624 0.9533 0.3831 1.0000\n H H14 1.0000 0.2624 0.0467 0.1169 1.0000\n H H15 1.0000 0.7376 0.4533 0.6169 1.0000\n H H16 1.0000 0.7376 0.5467 0.8831 1.0000\n H H17 1.0000 0.1232 0.1274 0.5749 1.0000\n H H18 1.0000 0.8307 0.0633 0.4127 1.0000\n H H19 1.0000 0.1232 0.8726 0.9251 1.0000\n H H20 1.0000 0.8768 0.3726 0.0749 1.0000\n H H21 1.0000 0.8768 0.8726 0.4251 1.0000\n H H22 1.0000 0.8768 0.1274 0.0749 1.0000\n H H23 1.0000 0.1232 0.3726 0.5749 1.0000\n H H24 1.0000 0.1232 0.6274 0.9251 1.0000\n H H25 1.0000 0.1270 0.7500 0.1192 1.0000\n H H26 1.0000 0.1270 0.2500 0.3808 1.0000\n H H27 1.0000 0.8730 0.2500 0.8808 1.0000\n H H28 1.0000 0.8730 0.7500 0.6192 1.0000\n H H29 1.0000 0.7430 0.7500 0.2049 1.0000\n H H30 1.0000 0.7430 0.2500 0.2951 1.0000\n H H31 1.0000 0.2570 0.2500 0.7951 1.0000\n H H32 1.0000 0.2570 0.7500 0.7049 1.0000\n H H33 1.0000 0.5214 0.6289 0.0551 1.0000\n H H34 1.0000 0.5214 0.3711 0.4449 1.0000\n H H35 1.0000 0.4786 0.1289 0.9449 1.0000\n H H36 1.0000 0.4786 0.8711 0.5551 1.0000\n H H37 1.0000 0.4786 0.3711 0.9449 1.0000\n H H38 1.0000 0.4786 0.6289 0.5551 1.0000\n H H39 1.0000 0.5214 0.8711 0.0551 1.0000\n H H40 1.0000 0.5214 0.1289 0.4449 1.0000\n H H41 1.0000 0.8307 0.5633 0.0873 1.0000\n H H42 1.0000 0.8307 0.4367 0.4127 1.0000\n H H43 1.0000 0.1693 0.0633 0.9127 1.0000\n H H44 1.0000 0.1693 0.9367 0.5873 1.0000\n H H45 1.0000 0.1693 0.4367 0.9127 1.0000\n H H46 1.0000 0.1693 0.5633 0.5873 1.0000\n H H47 1.0000 0.8307 0.9367 0.0873 1.0000\n H H48 1.0000 0.8000 0.8849 0.4251 1.0000\n N N1 1.0000 0.7491 0.1375 0.4501 1.0000\n N N2 1.0000 0.7491 0.8625 0.0499 1.0000\n N N3 1.0000 0.0865 0.6642 0.5499 1.0000\n N N4 1.0000 0.2509 0.3625 0.9501 1.0000\n N N5 1.0000 0.2509 0.8625 0.5499 1.0000\n N N6 1.0000 0.2509 0.1375 0.9501 1.0000\n N N7 1.0000 0.7491 0.3625 0.4501 1.0000\n N N8 1.0000 0.7491 0.6375 0.0499 1.0000\n N N9 1.0000 0.7481 0.7500 0.8709 1.0000\n N N10 1.0000 0.7481 0.2500 0.6291 1.0000\n N N11 1.0000 0.2519 0.2500 0.1291 1.0000\n N N12 1.0000 0.8390 0.6091 0.3709 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "acd89acb-cb0c-4118-9776-9e24660b9355", "mp_id": "mp-27383", "action_prompt": "Rotate all surrounding atoms within 2.4369 angstrom of the center atom at index 28 by 216.2659 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nb3CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3CuO8\n_chemical_formula_sum 'Nb12 Cu4 O32'\n_cell_volume 581.1619\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7404 0.5171 0.8351 1\n Nb Nb1 1 0.2404 0.4829 0.6649 1\n Nb Nb2 1 0.2596 0.4829 0.1649 1\n Nb Nb3 1 0.7596 0.5171 0.3351 1\n Nb Nb4 1 0.2458 0.2514 0.9241 1\n Nb Nb5 1 0.7458 0.7486 0.5759 1\n Nb Nb6 1 0.7542 0.7486 0.0759 1\n Nb Nb7 1 0.2542 0.2514 0.4241 1\n Nb Nb8 1 0.7355 0.0080 0.8327 1\n Nb Nb9 1 0.2354 0.9920 0.6673 1\n Nb Nb10 1 0.2646 0.9920 0.1673 1\n Nb Nb11 1 0.7645 0.0080 0.3327 1\n Cu Cu12 1 0.7418 0.2661 0.5778 1\n Cu Cu13 1 0.2418 0.7339 0.9222 1\n Cu Cu14 1 0.2582 0.7339 0.4222 1\n Cu Cu15 1 0.7582 0.2661 0.0778 1\n O O16 1 0.9196 0.2197 0.8453 1\n O O17 1 0.4196 0.7803 0.6547 1\n O O18 1 0.0804 0.7803 0.1547 1\n O O19 1 0.5804 0.2197 0.3453 1\n O O20 1 0.4251 0.0422 0.9000 1\n O O21 1 0.9251 0.9578 0.6000 1\n O O22 1 0.5749 0.9578 0.1000 1\n O O23 1 0.0749 0.0422 0.4000 1\n O O24 1 0.5722 0.3516 0.9522 1\n O O25 1 0.0722 0.6484 0.5478 1\n O O26 1 0.4278 0.6484 0.0478 1\n O O27 1 0.9278 0.3516 0.4522 1\n O O28 1 0.0670 0.5027 0.9007 1\n O O29 1 0.5670 0.4973 0.5993 1\n O O30 1 0.9330 0.4973 0.0993 1\n O O31 1 0.4330 0.5027 0.4007 1\n O O32 1 0.9305 0.0835 0.2192 1\n O O33 1 0.4305 0.9165 0.2808 1\n O O34 1 0.0695 0.9165 0.7808 1\n O O35 1 0.5695 0.0835 0.7192 1\n O O36 1 0.9022 0.7338 0.3467 1\n O O37 1 0.4022 0.2662 0.1533 1\n O O38 1 0.0978 0.2662 0.6533 1\n O O39 1 0.5978 0.7338 0.8467 1\n O O40 1 0.0850 0.4156 0.2840 1\n O O41 1 0.5850 0.5844 0.2160 1\n O O42 1 0.9150 0.5844 0.7160 1\n O O43 1 0.4150 0.4156 0.7840 1\n O O44 1 0.5996 0.8480 0.4611 1\n O O45 1 0.0996 0.1520 0.0389 1\n O O46 1 0.4004 0.1520 0.5389 1\n O O47 1 0.9004 0.8480 0.9611 1\n", "output": "data_image0\n_chemical_formula_structural Nb12Cu4O32\n_chemical_formula_sum \"Nb12 Cu4 O32\"\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7404 0.4112 0.9613 1.0000\n Nb Nb2 1.0000 0.2404 0.4829 0.6649 1.0000\n Nb Nb3 1.0000 0.2596 0.4829 0.1649 1.0000\n Nb Nb4 1.0000 0.7596 0.5171 0.3351 1.0000\n Nb Nb5 1.0000 0.2458 0.6888 0.9542 1.0000\n Nb Nb6 1.0000 0.7458 0.7486 0.5759 1.0000\n Nb Nb7 1.0000 0.7542 0.7486 0.0759 1.0000\n Nb Nb8 1.0000 0.2542 0.2514 0.4241 1.0000\n Nb Nb9 1.0000 0.7355 0.0080 0.8327 1.0000\n Nb Nb10 1.0000 0.2354 0.9920 0.6673 1.0000\n Nb Nb11 1.0000 0.2646 0.9920 0.1673 1.0000\n Nb Nb12 1.0000 0.7645 0.0080 0.3327 1.0000\n Cu Cu1 1.0000 0.7418 0.2661 0.5778 1.0000\n Cu Cu2 1.0000 0.2418 0.3856 0.8090 1.0000\n Cu Cu3 1.0000 0.2582 0.7339 0.4222 1.0000\n Cu Cu4 1.0000 0.7582 0.2661 0.0778 1.0000\n O O1 1.0000 0.9196 0.2197 0.8453 1.0000\n O O2 1.0000 0.4196 0.7803 0.6547 1.0000\n O O3 1.0000 0.0804 0.7803 0.1547 1.0000\n O O4 1.0000 0.5804 0.2197 0.3453 1.0000\n O O5 1.0000 0.4251 0.0422 0.9000 1.0000\n O O6 1.0000 0.9251 0.9578 0.6000 1.0000\n O O7 1.0000 0.5749 0.9578 0.1000 1.0000\n O O8 1.0000 0.0749 0.0422 0.4000 1.0000\n O O9 1.0000 0.5722 0.3516 0.9522 1.0000\n O O10 1.0000 0.0722 0.6484 0.5478 1.0000\n O O11 1.0000 0.4278 0.6484 0.0478 1.0000\n O O12 1.0000 0.9278 0.3516 0.4522 1.0000\n O O13 1.0000 0.0670 0.5027 0.9007 1.0000\n O O14 1.0000 0.5670 0.4973 0.5993 1.0000\n O O15 1.0000 0.9330 0.4973 0.0993 1.0000\n O O16 1.0000 0.4330 0.5027 0.4007 1.0000\n O O17 1.0000 0.9305 0.0835 0.2192 1.0000\n O O18 1.0000 0.4305 0.9165 0.2808 1.0000\n O O19 1.0000 0.0695 0.9165 0.7808 1.0000\n O O20 1.0000 0.5695 0.0835 0.7192 1.0000\n O O21 1.0000 0.9022 0.7338 0.3467 1.0000\n O O22 1.0000 0.4022 0.2662 0.1533 1.0000\n O O23 1.0000 0.0978 0.2662 0.6533 1.0000\n O O24 1.0000 0.5978 0.7338 0.8467 1.0000\n O O25 1.0000 0.0850 0.4156 0.2840 1.0000\n O O26 1.0000 0.5850 0.5844 0.2160 1.0000\n O O27 1.0000 0.9150 0.5844 0.7160 1.0000\n O O28 1.0000 0.4150 0.4156 0.7840 1.0000\n O O29 1.0000 0.5996 0.8480 0.4611 1.0000\n O O30 1.0000 0.0996 0.1520 0.0389 1.0000\n O O31 1.0000 0.4004 0.1520 0.5389 1.0000\n O O32 1.0000 0.9004 0.8480 0.9611 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "add888e8-3bf7-4254-a038-1fef07f70a43", "mp_id": "mp-2751271", "action_prompt": "Rotate all surrounding atoms within 3.5292 angstrom of the center atom at index 4 by 216.6712 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La6CuSb15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La6CuSb15\n_chemical_formula_sum 'La6 Cu1 Sb15'\n_cell_volume 661.5779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3257 0.6756 0.9316 1\n La La1 1 0.6756 0.3257 0.9316 1\n La La2 1 0.2681 0.0045 0.7974 1\n La La3 1 0.7256 0.9968 0.0721 1\n La La4 1 0.9968 0.7256 0.0721 1\n La La5 1 0.0045 0.2681 0.7974 1\n Cu Cu6 1 0.2632 0.2632 0.6753 1\n Sb Sb7 1 0.4025 0.4025 0.0306 1\n Sb Sb8 1 0.5937 0.5937 0.8371 1\n Sb Sb9 1 0.4655 0.2448 0.5761 1\n Sb Sb10 1 0.5436 0.7520 0.2851 1\n Sb Sb11 1 0.7520 0.5436 0.2851 1\n Sb Sb12 1 0.2448 0.4655 0.5761 1\n Sb Sb13 1 0.5106 0.9142 0.7186 1\n Sb Sb14 1 0.4852 0.0808 0.1498 1\n Sb Sb15 1 0.0808 0.4852 0.1498 1\n Sb Sb16 1 0.9142 0.5106 0.7186 1\n Sb Sb17 1 0.1582 0.1582 0.2771 1\n Sb Sb18 1 0.8587 0.8587 0.5750 1\n Sb Sb19 1 0.1996 0.7991 0.4342 1\n Sb Sb20 1 0.7991 0.1996 0.4342 1\n Sb Sb21 1 0.9927 0.9927 0.9426 1\n", "output": "data_image0\n_chemical_formula_structural La6CuSb15\n_chemical_formula_sum \"La6 Cu1 Sb15\"\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3257 0.6756 0.9316 1.0000\n La La2 1.0000 0.6756 0.3257 0.9316 1.0000\n La La3 1.0000 0.2681 0.0045 0.7974 1.0000\n La La4 1.0000 0.7256 0.9968 0.0721 1.0000\n La La5 1.0000 0.9968 0.7256 0.0721 1.0000\n La La6 1.0000 0.0045 0.2681 0.7974 1.0000\n Cu Cu1 1.0000 0.2632 0.2632 0.6753 1.0000\n Sb Sb1 1.0000 0.4025 0.4025 0.0306 1.0000\n Sb Sb2 1.0000 0.5937 0.5937 0.8371 1.0000\n Sb Sb3 1.0000 0.4655 0.2448 0.5761 1.0000\n Sb Sb4 1.0000 0.5436 0.7520 0.2851 1.0000\n Sb Sb5 1.0000 0.2399 0.7244 0.2851 1.0000\n Sb Sb6 1.0000 0.2448 0.4655 0.5761 1.0000\n Sb Sb7 1.0000 0.5106 0.9142 0.7186 1.0000\n Sb Sb8 1.0000 0.4852 0.0808 0.1498 1.0000\n Sb Sb9 1.0000 0.7548 0.3820 0.1498 1.0000\n Sb Sb10 1.0000 0.0787 0.8132 0.7186 1.0000\n Sb Sb11 1.0000 0.1582 0.1582 0.2771 1.0000\n Sb Sb12 1.0000 0.9278 0.4716 0.5750 1.0000\n Sb Sb13 1.0000 0.4362 0.1382 0.4342 1.0000\n Sb Sb14 1.0000 0.7991 0.1996 0.4342 1.0000\n Sb Sb15 1.0000 0.6949 0.3952 0.9426 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f4eb4748-ecb8-4cac-8ff4-5eb0d617c67d", "mp_id": "mp-28393", "action_prompt": "Rotate all surrounding atoms within 3.0408 angstrom of the center atom at index 25 by 54.1160 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_P3Se4I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Se4I\n_chemical_formula_sum 'P12 Se16 I4'\n_cell_volume 1009.1860\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1517 0.8207 0.1274 1\n P P1 1 0.6517 0.1793 0.3726 1\n P P2 1 0.8483 0.1793 0.8726 1\n P P3 1 0.3483 0.8207 0.6274 1\n P P4 1 0.9063 0.6737 0.9908 1\n P P5 1 0.4063 0.3263 0.5092 1\n P P6 1 0.0937 0.3263 0.0092 1\n P P7 1 0.5937 0.6737 0.4908 1\n P P8 1 0.2239 0.7109 0.9544 1\n P P9 1 0.7239 0.2891 0.5456 1\n P P10 1 0.7761 0.2891 0.0456 1\n P P11 1 0.2761 0.7109 0.4544 1\n Se Se12 1 0.2892 0.8908 0.9682 1\n Se Se13 1 0.7892 0.1092 0.5318 1\n Se Se14 1 0.7108 0.1092 0.0318 1\n Se Se15 1 0.2108 0.8908 0.4682 1\n Se Se16 1 0.8504 0.7454 0.1079 1\n Se Se17 1 0.3504 0.2546 0.3921 1\n Se Se18 1 0.1496 0.2546 0.8921 1\n Se Se19 1 0.6496 0.7454 0.6079 1\n Se Se20 1 0.3262 0.5445 0.1064 1\n Se Se21 1 0.8262 0.4555 0.3936 1\n Se Se22 1 0.6738 0.4555 0.8936 1\n Se Se23 1 0.1738 0.5445 0.6064 1\n Se Se24 1 0.3217 0.6391 0.2214 1\n Se Se25 1 0.8217 0.3609 0.2786 1\n Se Se26 1 0.6783 0.3609 0.7786 1\n Se Se27 1 0.1783 0.6391 0.7214 1\n I I28 1 0.7754 0.8499 0.8204 1\n I I29 1 0.2754 0.1501 0.6796 1\n I I30 1 0.2246 0.1501 0.1796 1\n I I31 1 0.7246 0.8499 0.3204 1\n", "output": "data_image0\n_chemical_formula_structural P12Se16I4\n_chemical_formula_sum \"P12 Se16 I4\"\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.1517 0.8207 0.1274 1.0000\n P P2 1.0000 0.6517 0.2251 0.2413 1.0000\n P P3 1.0000 0.8483 0.1793 0.8726 1.0000\n P P4 1.0000 0.3483 0.8207 0.6274 1.0000\n P P5 1.0000 0.9063 0.6737 0.9908 1.0000\n P P6 1.0000 0.4063 0.3263 0.5092 1.0000\n P P7 1.0000 0.0937 0.3263 0.0092 1.0000\n P P8 1.0000 0.5937 0.6737 0.4908 1.0000\n P P9 1.0000 0.2239 0.7109 0.9544 1.0000\n P P10 1.0000 0.7239 0.2891 0.5456 1.0000\n P P11 1.0000 0.7761 0.2891 0.0456 1.0000\n P P12 1.0000 0.2761 0.7109 0.4544 1.0000\n Se Se1 1.0000 0.2892 0.8908 0.9682 1.0000\n Se Se2 1.0000 0.7892 0.1092 0.5318 1.0000\n Se Se3 1.0000 0.7108 0.1092 0.0318 1.0000\n Se Se4 1.0000 0.2108 0.8908 0.4682 1.0000\n Se Se5 1.0000 0.8504 0.7454 0.1079 1.0000\n Se Se6 1.0000 0.3504 0.2546 0.3921 1.0000\n Se Se7 1.0000 0.1496 0.2546 0.8921 1.0000\n Se Se8 1.0000 0.6496 0.7454 0.6079 1.0000\n Se Se9 1.0000 0.3262 0.5445 0.1064 1.0000\n Se Se10 1.0000 0.8262 0.2425 0.4655 1.0000\n Se Se11 1.0000 0.6738 0.4555 0.8936 1.0000\n Se Se12 1.0000 0.1738 0.5445 0.6064 1.0000\n Se Se13 1.0000 0.3217 0.6391 0.2214 1.0000\n Se Se14 1.0000 0.8217 0.3609 0.2786 1.0000\n Se Se15 1.0000 0.6783 0.3609 0.7786 1.0000\n Se Se16 1.0000 0.1783 0.6391 0.7214 1.0000\n I I1 1.0000 0.7754 0.8499 0.8204 1.0000\n I I2 1.0000 0.2754 0.1501 0.6796 1.0000\n I I3 1.0000 0.2246 0.1501 0.1796 1.0000\n I I4 1.0000 0.7246 0.8499 0.3204 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "abf81879-ebe0-42fa-a08b-9afa29e9f85e", "mp_id": "mp-28394", "action_prompt": "Rotate all surrounding atoms within 3.4834 angstrom of the center atom at index 42 by 309.0154 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tl2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2PSe3\n_chemical_formula_sum 'Tl16 P8 Se24'\n_cell_volume 1408.6541\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8505 0.5248 0.6866 1\n Tl Tl1 1 0.3505 0.4752 0.8134 1\n Tl Tl2 1 0.1495 0.4752 0.3134 1\n Tl Tl3 1 0.6495 0.5248 0.1866 1\n Tl Tl4 1 0.6819 0.8003 0.2538 1\n Tl Tl5 1 0.1819 0.1997 0.2462 1\n Tl Tl6 1 0.3181 0.1997 0.7462 1\n Tl Tl7 1 0.8181 0.8003 0.7538 1\n Tl Tl8 1 0.6085 0.0974 0.5702 1\n Tl Tl9 1 0.1085 0.9026 0.9298 1\n Tl Tl10 1 0.3915 0.9026 0.4298 1\n Tl Tl11 1 0.8915 0.0974 0.0702 1\n Tl Tl12 1 0.5385 0.2947 0.0503 1\n Tl Tl13 1 0.0385 0.7053 0.4497 1\n Tl Tl14 1 0.4615 0.7053 0.9497 1\n Tl Tl15 1 0.9615 0.2947 0.5503 1\n P P16 1 0.4266 0.0045 0.0721 1\n P P17 1 0.9266 0.9955 0.4279 1\n P P18 1 0.5734 0.9955 0.9279 1\n P P19 1 0.0734 0.0045 0.5721 1\n P P20 1 0.5781 0.4336 0.4827 1\n P P21 1 0.0781 0.5664 0.0173 1\n P P22 1 0.4219 0.5664 0.5173 1\n P P23 1 0.9219 0.4336 0.9827 1\n Se Se24 1 0.5661 0.0547 0.1972 1\n Se Se25 1 0.0661 0.9453 0.3028 1\n Se Se26 1 0.4339 0.9453 0.8028 1\n Se Se27 1 0.9339 0.0547 0.6972 1\n Se Se28 1 0.4747 0.3417 0.3708 1\n Se Se29 1 0.9747 0.6583 0.1292 1\n Se Se30 1 0.5253 0.6583 0.6292 1\n Se Se31 1 0.0253 0.3417 0.8708 1\n Se Se32 1 0.8344 0.1587 0.3777 1\n Se Se33 1 0.3344 0.8413 0.1223 1\n Se Se34 1 0.1656 0.8413 0.6223 1\n Se Se35 1 0.6656 0.1587 0.8777 1\n Se Se36 1 0.1221 0.6636 0.8574 1\n Se Se37 1 0.6221 0.3364 0.6426 1\n Se Se38 1 0.8779 0.3364 0.1426 1\n Se Se39 1 0.3779 0.6636 0.3574 1\n Se Se40 1 0.7633 0.8705 0.4891 1\n Se Se41 1 0.2633 0.1295 0.0109 1\n Se Se42 1 0.2367 0.1295 0.5109 1\n Se Se43 1 0.7367 0.8705 0.9891 1\n Se Se44 1 0.7239 0.5191 0.9154 1\n Se Se45 1 0.2239 0.4809 0.5846 1\n Se Se46 1 0.2761 0.4809 0.0846 1\n Se Se47 1 0.7761 0.5191 0.4154 1\n", "output": "data_image0\n_chemical_formula_structural Tl16P8Se24\n_chemical_formula_sum \"Tl16 P8 Se24\"\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8505 0.5248 0.6866 1.0000\n Tl Tl2 1.0000 0.3505 0.4752 0.8134 1.0000\n Tl Tl3 1.0000 0.1495 0.4752 0.3134 1.0000\n Tl Tl4 1.0000 0.6495 0.5248 0.1866 1.0000\n Tl Tl5 1.0000 0.6819 0.8003 0.2538 1.0000\n Tl Tl6 1.0000 0.2287 0.2217 0.2462 1.0000\n Tl Tl7 1.0000 0.4042 0.1122 0.7462 1.0000\n Tl Tl8 1.0000 0.8181 0.8003 0.7538 1.0000\n Tl Tl9 1.0000 0.6085 0.0974 0.5702 1.0000\n Tl Tl10 1.0000 0.1085 0.9026 0.9298 1.0000\n Tl Tl11 1.0000 0.1349 0.5327 0.4298 1.0000\n Tl Tl12 1.0000 0.8915 0.0974 0.0702 1.0000\n Tl Tl13 1.0000 0.5385 0.2947 0.0503 1.0000\n Tl Tl14 1.0000 0.0385 0.7053 0.4497 1.0000\n Tl Tl15 1.0000 0.4615 0.7053 0.9497 1.0000\n Tl Tl16 1.0000 0.8742 0.8162 0.5503 1.0000\n P P1 1.0000 0.4266 0.0045 0.0721 1.0000\n P P2 1.0000 0.9266 0.9955 0.4279 1.0000\n P P3 1.0000 0.5734 0.9955 0.9279 1.0000\n P P4 1.0000 0.0130 0.1404 0.5721 1.0000\n P P5 1.0000 0.5781 0.4336 0.4827 1.0000\n P P6 1.0000 0.0781 0.5664 0.0173 1.0000\n P P7 1.0000 0.4219 0.5664 0.5173 1.0000\n P P8 1.0000 0.9219 0.4336 0.9827 1.0000\n Se Se1 1.0000 0.5661 0.0547 0.1972 1.0000\n Se Se2 1.0000 0.0661 0.9453 0.3028 1.0000\n Se Se3 1.0000 0.4339 0.9453 0.8028 1.0000\n Se Se4 1.0000 0.9339 0.0547 0.6972 1.0000\n Se Se5 1.0000 0.4747 0.3417 0.3708 1.0000\n Se Se6 1.0000 0.9747 0.6583 0.1292 1.0000\n Se Se7 1.0000 0.5253 0.6583 0.6292 1.0000\n Se Se8 1.0000 0.0253 0.3417 0.8708 1.0000\n Se Se9 1.0000 0.8344 0.1587 0.3777 1.0000\n Se Se10 1.0000 0.3344 0.8413 0.1223 1.0000\n Se Se11 1.0000 0.1656 0.8413 0.6223 1.0000\n Se Se12 1.0000 0.6656 0.1587 0.8777 1.0000\n Se Se13 1.0000 0.1221 0.6636 0.8574 1.0000\n Se Se14 1.0000 0.6221 0.3364 0.6426 1.0000\n Se Se15 1.0000 0.8779 0.3364 0.1426 1.0000\n Se Se16 1.0000 0.3779 0.6636 0.3574 1.0000\n Se Se17 1.0000 0.7633 0.8705 0.4891 1.0000\n Se Se18 1.0000 0.2633 0.1295 0.0109 1.0000\n Se Se19 1.0000 0.2367 0.1295 0.5109 1.0000\n Se Se20 1.0000 0.7367 0.8705 0.9891 1.0000\n Se Se21 1.0000 0.7239 0.5191 0.9154 1.0000\n Se Se22 1.0000 0.2239 0.4809 0.5846 1.0000\n Se Se23 1.0000 0.2761 0.4809 0.0846 1.0000\n Se Se24 1.0000 0.7761 0.5191 0.4154 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1ab2eaab-0ca2-44ea-b16d-59ebc20e0e3a", "mp_id": "mp-28430", "action_prompt": "Rotate all surrounding atoms within 3.1888 angstrom of the center atom at index 16 by 45.8658 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2TbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TbO3\n_chemical_formula_sum 'Na8 Tb4 O12'\n_cell_volume 346.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0859 0.9141 0.2500 1\n Na Na1 1 0.1592 0.3182 0.0002 1\n Na Na2 1 0.3182 0.1592 0.5002 1\n Na Na3 1 0.8408 0.6818 0.9998 1\n Na Na4 1 0.5000 0.0000 0.0000 1\n Na Na5 1 0.0000 0.5000 0.5000 1\n Na Na6 1 0.9141 0.0859 0.7500 1\n Na Na7 1 0.6818 0.8408 0.4998 1\n Tb Tb8 1 0.7525 0.2475 0.2500 1\n Tb Tb9 1 0.2475 0.7525 0.7500 1\n Tb Tb10 1 0.4184 0.5816 0.2500 1\n Tb Tb11 1 0.5816 0.4184 0.7500 1\n O O12 1 0.0464 0.2396 0.3637 1\n O O13 1 0.7604 0.9536 0.1363 1\n O O14 1 0.9536 0.7604 0.6363 1\n O O15 1 0.2396 0.0464 0.8637 1\n O O16 1 0.4102 0.8771 0.3613 1\n O O17 1 0.1229 0.5898 0.1387 1\n O O18 1 0.5898 0.1229 0.6387 1\n O O19 1 0.8771 0.4102 0.8613 1\n O O20 1 0.6844 0.5147 0.3609 1\n O O21 1 0.5147 0.6844 0.8609 1\n O O22 1 0.3156 0.4853 0.6391 1\n O O23 1 0.4853 0.3156 0.1391 1\n", "output": "data_image0\n_chemical_formula_structural Na8Tb4O12\n_chemical_formula_sum \"Na8 Tb4 O12\"\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3460 0.2145 0.2500 1.0000\n Na Na2 1.0000 0.1592 0.3182 0.0002 1.0000\n Na Na3 1.0000 0.7940 0.1208 0.5002 1.0000\n Na Na4 1.0000 0.8408 0.6818 0.9998 1.0000\n Na Na5 1.0000 0.5000 0.0000 0.0000 1.0000\n Na Na6 1.0000 0.9877 0.7641 0.5000 1.0000\n Na Na7 1.0000 0.9141 0.0859 0.7500 1.0000\n Na Na8 1.0000 0.4613 0.5777 0.4998 1.0000\n Tb Tb1 1.0000 0.9795 0.9197 0.2500 1.0000\n Tb Tb2 1.0000 0.2475 0.7525 0.7500 1.0000\n Tb Tb3 1.0000 0.1632 0.5686 0.2500 1.0000\n Tb Tb4 1.0000 0.5816 0.4184 0.7500 1.0000\n O O1 1.0000 0.0464 0.2396 0.3637 1.0000\n O O2 1.0000 0.5634 0.7264 0.1363 1.0000\n O O3 1.0000 0.9536 0.7604 0.6363 1.0000\n O O4 1.0000 0.2396 0.0464 0.8637 1.0000\n O O5 1.0000 0.4102 0.8771 0.3613 1.0000\n O O6 1.0000 0.1229 0.5898 0.1387 1.0000\n O O7 1.0000 0.5898 0.1229 0.6387 1.0000\n O O8 1.0000 0.8771 0.4102 0.8613 1.0000\n O O9 1.0000 0.6844 0.5147 0.3609 1.0000\n O O10 1.0000 0.5147 0.6844 0.8609 1.0000\n O O11 1.0000 0.3156 0.4853 0.6391 1.0000\n O O12 1.0000 0.4853 0.3156 0.1391 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "92f7311a-8b42-467e-9bab-526731b2d5fb", "mp_id": "mp-28450", "action_prompt": "Rotate all surrounding atoms within 2.3754 angstrom of the center atom at index 11 by 76.5188 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P2O7\n_chemical_formula_sum 'Li8 P4 O14'\n_cell_volume 280.9445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2543 0.1448 0.0118 1\n Li Li1 1 0.7457 0.8552 0.9882 1\n Li Li2 1 0.6059 0.5867 0.2459 1\n Li Li3 1 0.3941 0.4133 0.7541 1\n Li Li4 1 0.9739 0.3255 0.2094 1\n Li Li5 1 0.0261 0.6745 0.7906 1\n Li Li6 1 0.9468 0.2451 0.5504 1\n Li Li7 1 0.0532 0.7549 0.4496 1\n P P8 1 0.4278 0.2144 0.3693 1\n P P9 1 0.5722 0.7856 0.6307 1\n P P10 1 0.2158 0.7772 0.1537 1\n P P11 1 0.7842 0.2228 0.8463 1\n O O12 1 0.4840 0.7414 0.1257 1\n O O13 1 0.9913 0.6008 0.2066 1\n O O14 1 0.0087 0.3992 0.7934 1\n O O15 1 0.1179 0.8488 0.0172 1\n O O16 1 0.2634 0.7438 0.6229 1\n O O17 1 0.7366 0.2562 0.3771 1\n O O18 1 0.6820 0.7271 0.4710 1\n O O19 1 0.3180 0.2729 0.5290 1\n O O20 1 0.6611 0.7024 0.7637 1\n O O21 1 0.3389 0.2976 0.2363 1\n O O22 1 0.2656 0.9614 0.3174 1\n O O23 1 0.7344 0.0386 0.6826 1\n O O24 1 0.8821 0.1512 0.9828 1\n O O25 1 0.5160 0.2586 0.8743 1\n", "output": "data_image0\n_chemical_formula_structural Li8P4O14\n_chemical_formula_sum \"Li8 P4 O14\"\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2543 0.1448 0.0118 1.0000\n Li Li2 1.0000 0.7457 0.8552 0.9882 1.0000\n Li Li3 1.0000 0.6059 0.5867 0.2459 1.0000\n Li Li4 1.0000 0.3941 0.4133 0.7541 1.0000\n Li Li5 1.0000 0.9739 0.3255 0.2094 1.0000\n Li Li6 1.0000 0.0261 0.6745 0.7906 1.0000\n Li Li7 1.0000 0.9468 0.2451 0.5504 1.0000\n Li Li8 1.0000 0.0532 0.7549 0.4496 1.0000\n P P1 1.0000 0.4278 0.2144 0.3693 1.0000\n P P2 1.0000 0.5722 0.7856 0.6307 1.0000\n P P3 1.0000 0.2158 0.7772 0.1537 1.0000\n P P4 1.0000 0.7842 0.2228 0.8463 1.0000\n O O1 1.0000 0.4840 0.7414 0.1257 1.0000\n O O2 1.0000 0.9913 0.6008 0.2066 1.0000\n O O3 1.0000 0.8870 0.1528 0.6842 1.0000\n O O4 1.0000 0.1179 0.8488 0.0172 1.0000\n O O5 1.0000 0.2634 0.7438 0.6229 1.0000\n O O6 1.0000 0.7366 0.2562 0.3771 1.0000\n O O7 1.0000 0.6820 0.7271 0.4710 1.0000\n O O8 1.0000 0.3180 0.2729 0.5290 1.0000\n O O9 1.0000 0.6611 0.7024 0.7637 1.0000\n O O10 1.0000 0.3389 0.2976 0.2363 1.0000\n O O11 1.0000 0.2656 0.9614 0.3174 1.0000\n O O12 1.0000 0.7215 0.0127 0.9116 1.0000\n O O13 1.0000 0.0051 0.4001 0.9667 1.0000\n O O14 1.0000 0.5161 0.2587 0.8318 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b55255ed-8b32-4f45-80c2-665ef9a345fa", "mp_id": "mp-28544", "action_prompt": "Rotate all surrounding atoms within 2.9932 angstrom of the center atom at index 16 by 214.3467 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm4Cl6O\n_chemical_formula_sum 'Sm8 Cl12 O2'\n_cell_volume 543.8819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8153 0.1847 0.5462 1\n Sm Sm1 1 0.6306 0.8153 0.0462 1\n Sm Sm2 1 0.1847 0.3694 0.0462 1\n Sm Sm3 1 0.8153 0.6306 0.5462 1\n Sm Sm4 1 0.3694 0.1847 0.5462 1\n Sm Sm5 1 0.1847 0.8153 0.0462 1\n Sm Sm6 1 0.6667 0.3333 0.8464 1\n Sm Sm7 1 0.3333 0.6667 0.3464 1\n Cl Cl8 1 0.4825 0.9650 0.7129 1\n Cl Cl9 1 0.5175 0.0350 0.2129 1\n Cl Cl10 1 0.9650 0.4825 0.2129 1\n Cl Cl11 1 0.4825 0.5175 0.7129 1\n Cl Cl12 1 0.8628 0.1372 0.8898 1\n Cl Cl13 1 0.7255 0.8628 0.3898 1\n Cl Cl14 1 0.5175 0.4825 0.2129 1\n Cl Cl15 1 0.0350 0.5175 0.7129 1\n Cl Cl16 1 0.1372 0.8628 0.3898 1\n Cl Cl17 1 0.2745 0.1372 0.8898 1\n Cl Cl18 1 0.8628 0.7255 0.8898 1\n Cl Cl19 1 0.1372 0.2745 0.3898 1\n O O20 1 0.3333 0.6667 0.0634 1\n O O21 1 0.6667 0.3333 0.5634 1\n", "output": "data_image0\n_chemical_formula_structural Sm8Cl12O2\n_chemical_formula_sum \"Sm8 Cl12 O2\"\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8153 0.1847 0.5462 1.0000\n Sm Sm2 1.0000 0.6306 0.8153 0.0462 1.0000\n Sm Sm3 1.0000 0.1847 0.3694 0.0462 1.0000\n Sm Sm4 1.0000 0.0757 0.1514 0.3798 1.0000\n Sm Sm5 1.0000 0.0368 0.5196 0.6089 1.0000\n Sm Sm6 1.0000 0.1216 0.6890 0.6978 1.0000\n Sm Sm7 1.0000 0.6667 0.3333 0.8464 1.0000\n Sm Sm8 1.0000 0.4989 0.9978 0.5263 1.0000\n Cl Cl1 1.0000 0.4825 0.9650 0.7129 1.0000\n Cl Cl2 1.0000 0.5175 0.0350 0.2129 1.0000\n Cl Cl3 1.0000 0.9650 0.4825 0.2129 1.0000\n Cl Cl4 1.0000 0.4825 0.5175 0.7129 1.0000\n Cl Cl5 1.0000 0.8628 0.1372 0.8898 1.0000\n Cl Cl6 1.0000 0.7255 0.8628 0.3898 1.0000\n Cl Cl7 1.0000 0.5175 0.4825 0.2129 1.0000\n Cl Cl8 1.0000 0.0350 0.5175 0.7129 1.0000\n Cl Cl9 1.0000 0.1372 0.8628 0.3898 1.0000\n Cl Cl10 1.0000 0.2745 0.1372 0.8898 1.0000\n Cl Cl11 1.0000 0.8628 0.7255 0.8898 1.0000\n Cl Cl12 1.0000 0.1372 0.2745 0.3898 1.0000\n O O1 1.0000 0.3333 0.6667 0.0634 1.0000\n O O2 1.0000 0.6667 0.3333 0.5634 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2fd4b9b0-3108-4911-8c32-1048e2050147", "mp_id": "mp-28580", "action_prompt": "Rotate all surrounding atoms within 3.7654 angstrom of the center atom at index 1 by 235.2269 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y2NCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2NCl3\n_chemical_formula_sum 'Y4 N2 Cl6'\n_cell_volume 275.6590\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1368 0.0189 0.7076 1\n Y Y1 1 0.8632 0.9811 0.2924 1\n Y Y2 1 0.4124 0.2209 0.9543 1\n Y Y3 1 0.5876 0.7791 0.0457 1\n N N4 1 0.5763 0.0040 0.8434 1\n N N5 1 0.4237 0.9960 0.1566 1\n Cl Cl6 1 0.9493 0.3539 0.7476 1\n Cl Cl7 1 0.0507 0.6461 0.2524 1\n Cl Cl8 1 0.3368 0.8136 0.5128 1\n Cl Cl9 1 0.6632 0.1864 0.4872 1\n Cl Cl10 1 0.2263 0.6621 0.8853 1\n Cl Cl11 1 0.7737 0.3379 0.1147 1\n", "output": "data_image0\n_chemical_formula_structural Y4N2Cl6\n_chemical_formula_sum \"Y4 N2 Cl6\"\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.1368 0.0189 0.7076 1.0000\n Y Y2 1.0000 0.8632 0.9811 0.2924 1.0000\n Y Y3 1.0000 0.4124 0.2209 0.9543 1.0000\n Y Y4 1.0000 0.1860 0.3955 0.2325 1.0000\n N N1 1.0000 0.5763 0.0040 0.8434 1.0000\n N N2 1.0000 0.2714 0.1082 0.3491 1.0000\n Cl Cl1 1.0000 0.9493 0.3539 0.7476 1.0000\n Cl Cl2 1.0000 0.8209 0.2904 0.0677 1.0000\n Cl Cl3 1.0000 0.5059 0.8897 0.0985 1.0000\n Cl Cl4 1.0000 0.4603 0.4184 0.6611 1.0000\n Cl Cl5 1.0000 0.2263 0.6621 0.8853 1.0000\n Cl Cl6 1.0000 0.2132 0.6783 0.8953 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f94f8578-0d48-452e-9bb1-c5f7a64cc8ee", "mp_id": "mp-28824", "action_prompt": "Rotate all surrounding atoms within 2.7596 angstrom of the center atom at index 23 by 277.4940 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO2\n_chemical_formula_sum 'Na12 Co4 O8'\n_cell_volume 417.6094\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.1413 0.1413 1\n Na Na1 1 0.5000 0.8587 0.8587 1\n Na Na2 1 0.0000 0.3587 0.6413 1\n Na Na3 1 0.0000 0.6413 0.3587 1\n Na Na4 1 0.0000 0.0261 0.6583 1\n Na Na5 1 0.0000 0.9739 0.3417 1\n Na Na6 1 0.5000 0.8416 0.5261 1\n Na Na7 1 0.5000 0.1584 0.4739 1\n Na Na8 1 0.0000 0.6583 0.0261 1\n Na Na9 1 0.5000 0.4739 0.1584 1\n Na Na10 1 0.0000 0.3417 0.9739 1\n Na Na11 1 0.5000 0.5261 0.8416 1\n Co Co12 1 0.0000 0.3230 0.3231 1\n Co Co13 1 0.5000 0.8230 0.1769 1\n Co Co14 1 0.5000 0.1769 0.8230 1\n Co Co15 1 0.0000 0.6770 0.6770 1\n O O16 1 0.5000 0.0401 0.6952 1\n O O17 1 0.0000 0.8048 0.5401 1\n O O18 1 0.5000 0.6952 0.0401 1\n O O19 1 0.0000 0.4599 0.1952 1\n O O20 1 0.5000 0.3049 0.9600 1\n O O21 1 0.0000 0.5401 0.8048 1\n O O22 1 0.5000 0.9600 0.3049 1\n O O23 1 0.0000 0.1952 0.4599 1\n", "output": "data_image0\n_chemical_formula_structural Na12Co4O8\n_chemical_formula_sum \"Na12 Co4 O8\"\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.1413 0.1413 1.0000\n Na Na2 1.0000 0.5000 0.8587 0.8587 1.0000\n Na Na3 1.0000 0.6369 0.3587 0.4836 1.0000\n Na Na4 1.0000 0.0000 0.6413 0.3587 1.0000\n Na Na5 1.0000 0.6028 0.0261 0.4858 1.0000\n Na Na6 1.0000 0.2367 0.9739 0.4445 1.0000\n Na Na7 1.0000 0.5000 0.8416 0.5261 1.0000\n Na Na8 1.0000 0.0372 0.1584 0.7073 1.0000\n Na Na9 1.0000 0.0000 0.6583 0.0261 1.0000\n Na Na10 1.0000 0.5000 0.4739 0.1584 1.0000\n Na Na11 1.0000 0.0000 0.3417 0.9739 1.0000\n Na Na12 1.0000 0.5000 0.5261 0.8416 1.0000\n Co Co1 1.0000 0.2739 0.3230 0.4421 1.0000\n Co Co2 1.0000 0.5000 0.8230 0.1769 1.0000\n Co Co3 1.0000 0.5000 0.1769 0.8230 1.0000\n Co Co4 1.0000 0.0000 0.6770 0.6770 1.0000\n O O1 1.0000 0.5000 0.0401 0.6952 1.0000\n O O2 1.0000 0.0000 0.8048 0.5401 1.0000\n O O3 1.0000 0.5000 0.6952 0.0401 1.0000\n O O4 1.0000 0.0000 0.4599 0.1952 1.0000\n O O5 1.0000 0.5000 0.3049 0.9600 1.0000\n O O6 1.0000 0.0000 0.5401 0.8048 1.0000\n O O7 1.0000 0.5000 0.9600 0.3049 1.0000\n O O8 1.0000 0.0000 0.1952 0.4599 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "281be56a-464f-4e1f-9512-6d327a46caa4", "mp_id": "mp-2901870", "action_prompt": "Rotate all surrounding atoms within 2.5749 angstrom of the center atom at index 4 by 214.5493 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_UBr4(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBr4(NO2)2\n_chemical_formula_sum 'U1 Br4 N2 O4'\n_cell_volume 282.3678\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 -0.0000 -0.0000 1\n Br Br1 1 0.7508 0.6387 0.6109 1\n Br Br2 1 0.2492 0.3613 0.3891 1\n Br Br3 1 0.6019 0.4399 0.1285 1\n Br Br4 1 0.3981 0.5601 0.8715 1\n N N5 1 0.1022 0.9787 0.5954 1\n N N6 1 0.8978 0.0213 0.4046 1\n O O7 1 0.9359 0.3382 0.0834 1\n O O8 1 0.0641 0.6618 0.9166 1\n O O9 1 0.3547 0.4503 0.1223 1\n O O10 1 0.6453 0.5497 0.8777 1\n", "output": "data_image0\n_chemical_formula_structural UBr4N2O4\n_chemical_formula_sum \"U1 Br4 N2 O4\"\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7508 0.6387 0.6109 1.0000\n Br Br2 1.0000 0.2492 0.3613 0.3891 1.0000\n Br Br3 1.0000 0.6019 0.4399 0.1285 1.0000\n Br Br4 1.0000 0.3981 0.5601 0.8715 1.0000\n N N1 1.0000 0.1022 0.9787 0.5954 1.0000\n N N2 1.0000 0.8978 0.0213 0.4046 1.0000\n O O1 1.0000 0.9359 0.3382 0.0834 1.0000\n O O2 1.0000 0.0641 0.6618 0.9166 1.0000\n O O3 1.0000 0.3547 0.4503 0.1223 1.0000\n O O4 1.0000 0.0432 0.2742 0.8777 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5dbb2997-1428-4a3c-97a9-4e3b49accc01", "mp_id": "mp-2911", "action_prompt": "Rotate all surrounding atoms within 3.8067 angstrom of the center atom at index 32 by 309.5513 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3(SnP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(SnP2)2\n_chemical_formula_sum 'Ba12 Sn8 P16'\n_cell_volume 1134.6230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9333 0.2965 0.3119 1\n Ba Ba1 1 0.5667 0.7035 0.8119 1\n Ba Ba2 1 0.0667 0.7035 0.6881 1\n Ba Ba3 1 0.4333 0.2965 0.1881 1\n Ba Ba4 1 0.5442 0.2319 0.9371 1\n Ba Ba5 1 0.9558 0.7681 0.4371 1\n Ba Ba6 1 0.4558 0.7681 0.0629 1\n Ba Ba7 1 0.0442 0.2319 0.5629 1\n Ba Ba8 1 0.5502 0.1827 0.6948 1\n Ba Ba9 1 0.9498 0.8173 0.1948 1\n Ba Ba10 1 0.4498 0.8173 0.3052 1\n Ba Ba11 1 0.0502 0.1827 0.8052 1\n Sn Sn12 1 0.4150 0.3531 0.3794 1\n Sn Sn13 1 0.0850 0.6469 0.8794 1\n Sn Sn14 1 0.5850 0.6469 0.6206 1\n Sn Sn15 1 0.9150 0.3531 0.1206 1\n Sn Sn16 1 0.9460 0.7729 0.9939 1\n Sn Sn17 1 0.4460 0.7729 0.5061 1\n Sn Sn18 1 0.0540 0.2271 0.0061 1\n Sn Sn19 1 0.5540 0.2271 0.4939 1\n P P20 1 0.6841 0.5564 0.3104 1\n P P21 1 0.8159 0.4436 0.8104 1\n P P22 1 0.3159 0.4436 0.6896 1\n P P23 1 0.1841 0.5564 0.1896 1\n P P24 1 0.7227 0.5293 0.0711 1\n P P25 1 0.7773 0.4707 0.5711 1\n P P26 1 0.2773 0.4707 0.9289 1\n P P27 1 0.2227 0.5293 0.4289 1\n P P28 1 0.7021 0.0703 0.1803 1\n P P29 1 0.7979 0.9297 0.6803 1\n P P30 1 0.2979 0.9297 0.8197 1\n P P31 1 0.2021 0.0703 0.3197 1\n P P32 1 0.7909 0.9745 0.9437 1\n P P33 1 0.2909 0.9745 0.5563 1\n P P34 1 0.2091 0.0255 0.0563 1\n P P35 1 0.7091 0.0255 0.4437 1\n", "output": "data_image0\n_chemical_formula_structural Ba12Sn8P16\n_chemical_formula_sum \"Ba12 Sn8 P16\"\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9333 0.2965 0.3119 1.0000\n Ba Ba2 1.0000 0.4999 0.5313 0.9383 1.0000\n Ba Ba3 1.0000 0.0667 0.7035 0.6881 1.0000\n Ba Ba4 1.0000 0.4333 0.2965 0.1881 1.0000\n Ba Ba5 1.0000 0.6435 0.4880 0.1547 1.0000\n Ba Ba6 1.0000 0.9558 0.7681 0.4371 1.0000\n Ba Ba7 1.0000 0.7844 0.0357 0.4426 1.0000\n Ba Ba8 1.0000 0.0442 0.2319 0.5629 1.0000\n Ba Ba9 1.0000 0.5502 0.1827 0.6948 1.0000\n Ba Ba10 1.0000 0.9498 0.8173 0.1948 1.0000\n Ba Ba11 1.0000 0.4498 0.8173 0.3052 1.0000\n Ba Ba12 1.0000 0.0514 0.1860 0.0849 1.0000\n Sn Sn1 1.0000 0.4150 0.3531 0.3794 1.0000\n Sn Sn2 1.0000 0.0850 0.6469 0.8794 1.0000\n Sn Sn3 1.0000 0.5850 0.6469 0.6206 1.0000\n Sn Sn4 1.0000 0.9150 0.3531 0.1206 1.0000\n Sn Sn5 1.0000 0.0142 0.9490 0.0341 1.0000\n Sn Sn6 1.0000 0.4460 0.7729 0.5061 1.0000\n Sn Sn7 1.0000 0.4137 0.5748 0.5632 1.0000\n Sn Sn8 1.0000 0.5540 0.2271 0.4939 1.0000\n P P1 1.0000 0.6841 0.5564 0.3104 1.0000\n P P2 1.0000 0.8159 0.4436 0.8104 1.0000\n P P3 1.0000 0.3159 0.4436 0.6896 1.0000\n P P4 1.0000 0.1841 0.5564 0.1896 1.0000\n P P5 1.0000 0.7227 0.5293 0.0711 1.0000\n P P6 1.0000 0.7773 0.4707 0.5711 1.0000\n P P7 1.0000 0.2773 0.4707 0.9289 1.0000\n P P8 1.0000 0.2227 0.5293 0.4289 1.0000\n P P9 1.0000 0.7021 0.0703 0.1803 1.0000\n P P10 1.0000 0.7979 0.9297 0.6803 1.0000\n P P11 1.0000 0.2979 0.9297 0.8197 1.0000\n P P12 1.0000 0.2021 0.0703 0.3197 1.0000\n P P13 1.0000 0.7909 0.9745 0.9437 1.0000\n P P14 1.0000 0.2909 0.9745 0.5563 1.0000\n P P15 1.0000 0.2091 0.0255 0.0563 1.0000\n P P16 1.0000 0.7091 0.0255 0.4437 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "74a9d9bd-4d01-4c3e-a9c7-1eec0f2e7039", "mp_id": "mp-29144", "action_prompt": "Rotate all surrounding atoms within 3.3364 angstrom of the center atom at index 18 by 238.4273 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KTe2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe2F9\n_chemical_formula_sum 'K2 Te4 F18'\n_cell_volume 376.9478\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6169 0.7612 0.5425 1\n K K1 1 0.3831 0.2388 0.4575 1\n Te Te2 1 0.6443 0.9099 0.1769 1\n Te Te3 1 0.3557 0.0901 0.8231 1\n Te Te4 1 0.8786 0.4625 0.1920 1\n Te Te5 1 0.1214 0.5375 0.8080 1\n F F6 1 0.3023 0.7640 0.0393 1\n F F7 1 0.6977 0.2360 0.9607 1\n F F8 1 0.5648 0.9246 0.8465 1\n F F9 1 0.4352 0.0754 0.1535 1\n F F10 1 0.7733 0.5485 0.9150 1\n F F11 1 0.2267 0.4515 0.0850 1\n F F12 1 0.1393 0.6004 0.3571 1\n F F13 1 0.8607 0.3996 0.6429 1\n F F14 1 0.0122 0.2955 0.2368 1\n F F15 1 0.9878 0.7045 0.7632 1\n F F16 1 0.6263 0.0889 0.6848 1\n F F17 1 0.3737 0.9111 0.3152 1\n F F18 1 0.3535 0.5406 0.6430 1\n F F19 1 0.6465 0.4594 0.3570 1\n F F20 1 0.1443 0.9364 0.6360 1\n F F21 1 0.8557 0.0636 0.3640 1\n F F22 1 0.2563 0.2608 0.7455 1\n F F23 1 0.7437 0.7392 0.2545 1\n", "output": "data_image0\n_chemical_formula_structural K2Te4F18\n_chemical_formula_sum \"K2 Te4 F18\"\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1096 0.7768 0.5884 1.0000\n K K2 1.0000 0.9503 0.3151 0.6819 1.0000\n Te Te1 1.0000 0.6443 0.9099 0.1769 1.0000\n Te Te2 1.0000 0.3557 0.0901 0.8231 1.0000\n Te Te3 1.0000 0.8786 0.4625 0.1920 1.0000\n Te Te4 1.0000 0.7496 0.4926 0.6760 1.0000\n F F1 1.0000 0.3023 0.7640 0.0393 1.0000\n F F2 1.0000 0.6977 0.2360 0.9607 1.0000\n F F3 1.0000 0.5648 0.9246 0.8465 1.0000\n F F4 1.0000 0.4352 0.0754 0.1535 1.0000\n F F5 1.0000 0.4969 0.3509 0.3333 1.0000\n F F6 1.0000 0.2267 0.4515 0.0850 1.0000\n F F7 1.0000 0.0807 0.7753 0.8718 1.0000\n F F8 1.0000 0.9793 0.3166 0.3986 1.0000\n F F9 1.0000 0.0122 0.2955 0.2368 1.0000\n F F10 1.0000 0.1848 0.5530 0.3172 1.0000\n F F11 1.0000 0.6263 0.0889 0.6848 1.0000\n F F12 1.0000 0.3737 0.9111 0.3152 1.0000\n F F13 1.0000 0.3535 0.5406 0.6430 1.0000\n F F14 1.0000 0.7065 0.5512 0.6273 1.0000\n F F15 1.0000 0.1443 0.9364 0.6360 1.0000\n F F16 1.0000 0.8557 0.0636 0.3640 1.0000\n F F17 1.0000 0.4731 0.2166 0.6154 1.0000\n F F18 1.0000 0.7437 0.7392 0.2545 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0cb5051f-9fbd-4d32-b5ab-27c54b83bc7d", "mp_id": "mp-29412", "action_prompt": "Rotate all surrounding atoms within 3.4076 angstrom of the center atom at index 22 by 281.8723 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ta3Br7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3Br7\n_chemical_formula_sum 'Ta12 Br28'\n_cell_volume 1164.9147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.3801 0.3801 0.9193 1\n Ta Ta1 1 0.1199 0.1199 0.4193 1\n Ta Ta2 1 0.8801 0.8801 0.5807 1\n Ta Ta3 1 0.6199 0.6199 0.0807 1\n Ta Ta4 1 0.3425 0.5522 0.1081 1\n Ta Ta5 1 0.1575 0.9478 0.6081 1\n Ta Ta6 1 0.0522 0.8425 0.3919 1\n Ta Ta7 1 0.4478 0.6575 0.8919 1\n Ta Ta8 1 0.6575 0.4478 0.8919 1\n Ta Ta9 1 0.8425 0.0522 0.3919 1\n Ta Ta10 1 0.9478 0.1575 0.6081 1\n Ta Ta11 1 0.5522 0.3425 0.1081 1\n Br Br12 1 0.1181 0.6181 0.2500 1\n Br Br13 1 0.3819 0.8819 0.7500 1\n Br Br14 1 0.8819 0.3819 0.7500 1\n Br Br15 1 0.6181 0.1181 0.2500 1\n Br Br16 1 0.1496 0.3991 0.0205 1\n Br Br17 1 0.3504 0.1009 0.5205 1\n Br Br18 1 0.8991 0.6496 0.4795 1\n Br Br19 1 0.6009 0.8504 0.9795 1\n Br Br20 1 0.8504 0.6009 0.9795 1\n Br Br21 1 0.6496 0.8991 0.4795 1\n Br Br22 1 0.1009 0.3504 0.5205 1\n Br Br23 1 0.3991 0.1496 0.0205 1\n Br Br24 1 0.3712 0.3712 0.2673 1\n Br Br25 1 0.1288 0.1288 0.7673 1\n Br Br26 1 0.8712 0.8712 0.2327 1\n Br Br27 1 0.6288 0.6288 0.7327 1\n Br Br28 1 0.7558 0.2442 0.0000 1\n Br Br29 1 0.7442 0.2558 0.5000 1\n Br Br30 1 0.2442 0.7558 0.0000 1\n Br Br31 1 0.2558 0.7442 0.5000 1\n Br Br32 1 0.7224 0.4739 0.2389 1\n Br Br33 1 0.7776 0.0261 0.7389 1\n Br Br34 1 0.9739 0.2224 0.2611 1\n Br Br35 1 0.5261 0.2776 0.7611 1\n Br Br36 1 0.2776 0.5261 0.7611 1\n Br Br37 1 0.2224 0.9739 0.2611 1\n Br Br38 1 0.0261 0.7776 0.7389 1\n Br Br39 1 0.4739 0.7224 0.2389 1\n", "output": "data_image0\n_chemical_formula_structural Ta12Br28\n_chemical_formula_sum \"Ta12 Br28\"\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.3801 0.3801 0.9193 1.0000\n Ta Ta2 1.0000 0.8789 0.2804 0.4193 1.0000\n Ta Ta3 1.0000 0.8801 0.8801 0.5807 1.0000\n Ta Ta4 1.0000 0.6199 0.6199 0.0807 1.0000\n Ta Ta5 1.0000 0.3425 0.5522 0.1081 1.0000\n Ta Ta6 1.0000 0.1575 0.9478 0.6081 1.0000\n Ta Ta7 1.0000 0.0522 0.8425 0.3919 1.0000\n Ta Ta8 1.0000 0.4478 0.6575 0.8919 1.0000\n Ta Ta9 1.0000 0.6575 0.4478 0.8919 1.0000\n Ta Ta10 1.0000 0.8425 0.0522 0.3919 1.0000\n Ta Ta11 1.0000 0.0716 0.4784 0.6081 1.0000\n Ta Ta12 1.0000 0.5522 0.3425 0.1081 1.0000\n Br Br1 1.0000 0.1181 0.6181 0.2500 1.0000\n Br Br2 1.0000 0.3819 0.8819 0.7500 1.0000\n Br Br3 1.0000 0.8819 0.3819 0.7500 1.0000\n Br Br4 1.0000 0.6181 0.1181 0.2500 1.0000\n Br Br5 1.0000 0.1496 0.3991 0.0205 1.0000\n Br Br6 1.0000 0.3504 0.1009 0.5205 1.0000\n Br Br7 1.0000 0.8991 0.6496 0.4795 1.0000\n Br Br8 1.0000 0.6009 0.8504 0.9795 1.0000\n Br Br9 1.0000 0.8504 0.6009 0.9795 1.0000\n Br Br10 1.0000 0.6496 0.8991 0.4795 1.0000\n Br Br11 1.0000 0.1009 0.3504 0.5205 1.0000\n Br Br12 1.0000 0.3991 0.1496 0.0205 1.0000\n Br Br13 1.0000 0.3712 0.3712 0.2673 1.0000\n Br Br14 1.0000 0.1288 0.1288 0.7673 1.0000\n Br Br15 1.0000 0.8712 0.8712 0.2327 1.0000\n Br Br16 1.0000 0.6288 0.6288 0.7327 1.0000\n Br Br17 1.0000 0.7558 0.2442 0.0000 1.0000\n Br Br18 1.0000 0.7442 0.2558 0.5000 1.0000\n Br Br19 1.0000 0.2442 0.7558 0.0000 1.0000\n Br Br20 1.0000 0.2558 0.7442 0.5000 1.0000\n Br Br21 1.0000 0.7224 0.4739 0.2389 1.0000\n Br Br22 1.0000 0.7776 0.0261 0.7389 1.0000\n Br Br23 1.0000 0.9739 0.2224 0.2611 1.0000\n Br Br24 1.0000 0.5261 0.2776 0.7611 1.0000\n Br Br25 1.0000 0.2776 0.5261 0.7611 1.0000\n Br Br26 1.0000 0.2224 0.9739 0.2611 1.0000\n Br Br27 1.0000 0.0261 0.7776 0.7389 1.0000\n Br Br28 1.0000 0.4739 0.7224 0.2389 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "20645b50-9117-477b-8bb3-46b6a2f7c435", "mp_id": "mp-29415", "action_prompt": "Rotate all surrounding atoms within 3.3542 angstrom of the center atom at index 13 by 142.7036 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cd3PCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd3PCl3\n_chemical_formula_sum 'Cd6 P2 Cl6'\n_cell_volume 367.4837\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.6667 0.3333 0.4887 1\n Cd Cd1 1 0.3333 0.6667 0.5113 1\n Cd Cd2 1 0.5000 0.5000 -0.0000 1\n Cd Cd3 1 0.0000 0.5000 -0.0000 1\n Cd Cd4 1 0.5000 -0.0000 -0.0000 1\n Cd Cd5 1 0.0000 -0.0000 0.5000 1\n P P6 1 0.6667 0.3333 0.1455 1\n P P7 1 0.3333 0.6667 0.8545 1\n Cl Cl8 1 0.3406 0.1702 0.6943 1\n Cl Cl9 1 0.8296 0.6594 0.6943 1\n Cl Cl10 1 0.6594 0.8298 0.3057 1\n Cl Cl11 1 0.1704 0.3406 0.3057 1\n Cl Cl12 1 0.1702 0.8296 0.3057 1\n Cl Cl13 1 0.8298 0.1704 0.6943 1\n", "output": "data_image0\n_chemical_formula_structural Cd6P2Cl6\n_chemical_formula_sum \"Cd6 P2 Cl6\"\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.9898 0.3333 0.0170 1.0000\n Cd Cd2 1.0000 0.3333 0.6667 0.5113 1.0000\n Cd Cd3 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd4 1.0000 0.5983 0.5000 0.2432 1.0000\n Cd Cd5 1.0000 0.5472 0.0000 0.4057 1.0000\n Cd Cd6 1.0000 0.2273 0.0000 0.3332 1.0000\n P P1 1.0000 0.6667 0.3333 0.1455 1.0000\n P P2 1.0000 0.3333 0.6667 0.8545 1.0000\n Cl Cl1 1.0000 0.3406 0.1702 0.6943 1.0000\n Cl Cl2 1.0000 0.8296 0.6594 0.6943 1.0000\n Cl Cl3 1.0000 0.6594 0.8298 0.3057 1.0000\n Cl Cl4 1.0000 0.1704 0.3406 0.3057 1.0000\n Cl Cl5 1.0000 0.1702 0.8296 0.3057 1.0000\n Cl Cl6 1.0000 0.8298 0.1704 0.6943 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "93aaa933-057b-49b6-a65d-b096731dca62", "mp_id": "mp-29755", "action_prompt": "Rotate all surrounding atoms within 3.3382 angstrom of the center atom at index 0 by 73.3339 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaSi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSi2O5\n_chemical_formula_sum 'Ca4 Si8 O20'\n_cell_volume 342.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6102 0.0288 0.2137 1\n Ca Ca1 1 0.3898 0.9712 0.7863 1\n Ca Ca2 1 0.8162 0.4581 0.3210 1\n Ca Ca3 1 0.1838 0.5419 0.6790 1\n Si Si4 1 0.6607 0.6837 0.5794 1\n Si Si5 1 0.3393 0.3163 0.4206 1\n Si Si6 1 0.1259 0.1986 0.0702 1\n Si Si7 1 0.8741 0.8014 0.9298 1\n Si Si8 1 0.8020 0.2471 0.7794 1\n Si Si9 1 0.1980 0.7529 0.2206 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.5000 0.5000 0.0000 1\n O O12 1 0.7520 0.6011 0.9864 1\n O O13 1 0.2480 0.3989 0.0136 1\n O O14 1 0.4761 0.6524 0.7583 1\n O O15 1 0.5239 0.3476 0.2417 1\n O O16 1 0.6208 0.3047 0.9346 1\n O O17 1 0.3792 0.6953 0.0654 1\n O O18 1 0.2488 0.1003 0.4602 1\n O O19 1 0.7512 0.8997 0.5398 1\n O O20 1 0.0216 0.2266 0.8775 1\n O O21 1 0.9784 0.7734 0.1225 1\n O O22 1 0.8845 0.1900 0.5815 1\n O O23 1 0.1155 0.8100 0.4185 1\n O O24 1 0.2813 0.0038 0.0976 1\n O O25 1 0.7187 0.9962 0.9024 1\n O O26 1 0.1726 0.5018 0.3655 1\n O O27 1 0.8274 0.4982 0.6345 1\n O O28 1 0.0502 0.8424 0.7443 1\n O O29 1 0.9498 0.1576 0.2557 1\n O O30 1 0.4262 0.3006 0.6124 1\n O O31 1 0.5738 0.6994 0.3876 1\n", "output": "data_image0\n_chemical_formula_structural Ca4Si8O20\n_chemical_formula_sum \"Ca4 Si8 O20\"\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6102 0.0288 0.2137 1.0000\n Ca Ca2 1.0000 0.3898 0.9712 0.7863 1.0000\n Ca Ca3 1.0000 0.8162 0.4581 0.3210 1.0000\n Ca Ca4 1.0000 0.1838 0.5419 0.6790 1.0000\n Si Si1 1.0000 0.8238 0.8309 0.5463 1.0000\n Si Si2 1.0000 0.4146 0.4299 0.9179 1.0000\n Si Si3 1.0000 0.1259 0.1986 0.0702 1.0000\n Si Si4 1.0000 0.8741 0.8014 0.9298 1.0000\n Si Si5 1.0000 0.8912 0.7647 0.9638 1.0000\n Si Si6 1.0000 0.1980 0.7529 0.2206 1.0000\n Si Si7 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si8 1.0000 0.5800 0.1026 0.7629 1.0000\n O O1 1.0000 0.7520 0.6011 0.9864 1.0000\n O O2 1.0000 0.2480 0.3989 0.0136 1.0000\n O O3 1.0000 0.4761 0.6524 0.7583 1.0000\n O O4 1.0000 0.5916 0.2609 0.8980 1.0000\n O O5 1.0000 0.7339 0.9651 0.8975 1.0000\n O O6 1.0000 0.3792 0.6953 0.0654 1.0000\n O O7 1.0000 0.2828 0.3343 0.1281 1.0000\n O O8 1.0000 0.9556 0.9264 0.3361 1.0000\n O O9 1.0000 0.0216 0.2266 0.8775 1.0000\n O O10 1.0000 0.1241 0.4055 0.4862 1.0000\n O O11 1.0000 0.8845 0.1900 0.5815 1.0000\n O O12 1.0000 0.1155 0.8100 0.4185 1.0000\n O O13 1.0000 0.2671 0.8904 0.2454 1.0000\n O O14 1.0000 0.9713 0.3703 0.2187 1.0000\n O O15 1.0000 0.1726 0.5018 0.3655 1.0000\n O O16 1.0000 0.8274 0.4982 0.6345 1.0000\n O O17 1.0000 0.0502 0.8424 0.7443 1.0000\n O O18 1.0000 0.9796 0.1550 0.0843 1.0000\n O O19 1.0000 0.4262 0.3006 0.6124 1.0000\n O O20 1.0000 0.7252 0.6384 0.5427 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c4006fbb-e9ee-4e90-ae09-d9cc01d8da4f", "mp_id": "mp-29770", "action_prompt": "Rotate all surrounding atoms within 3.4352 angstrom of the center atom at index 4 by 258.6260 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3(Mn2Te3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(Mn2Te3)2\n_chemical_formula_sum 'Na3 Mn4 Te6'\n_cell_volume 410.8128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3483 0.6517 0.0000 1\n Na Na1 1 0.6517 0.3483 0.0000 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Mn Mn3 1 0.3341 0.0135 0.6241 1\n Mn Mn4 1 0.9865 0.6659 0.3759 1\n Mn Mn5 1 0.6659 0.9865 0.3759 1\n Mn Mn6 1 0.0135 0.3341 0.6241 1\n Te Te7 1 0.3221 0.3221 0.7413 1\n Te Te8 1 0.6779 0.6779 0.2587 1\n Te Te9 1 0.3351 0.9842 0.2625 1\n Te Te10 1 0.0158 0.6649 0.7375 1\n Te Te11 1 0.6649 0.0158 0.7375 1\n Te Te12 1 0.9842 0.3351 0.2625 1\n", "output": "data_image0\n_chemical_formula_structural Na3Mn4Te6\n_chemical_formula_sum \"Na3 Mn4 Te6\"\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3483 0.6517 0.0000 1.0000\n Na Na2 1.0000 0.6517 0.3483 0.0000 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.6071 0.5358 0.7543 1.0000\n Mn Mn2 1.0000 0.9865 0.6659 0.3759 1.0000\n Mn Mn3 1.0000 0.6659 0.9865 0.3759 1.0000\n Mn Mn4 1.0000 0.0864 0.4672 0.0378 1.0000\n Te Te1 1.0000 0.3221 0.3221 0.7413 1.0000\n Te Te2 1.0000 0.7337 0.7908 0.4077 1.0000\n Te Te3 1.0000 0.1978 0.7210 0.6779 1.0000\n Te Te4 1.0000 0.8211 0.2730 0.3099 1.0000\n Te Te5 1.0000 0.6649 0.0158 0.7375 1.0000\n Te Te6 1.0000 0.2518 0.8600 0.1039 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7cea64df-8ec9-42e9-87a7-e468a3a7d26b", "mp_id": "mp-30305", "action_prompt": "Rotate all surrounding atoms within 3.9117 angstrom of the center atom at index 6 by 276.6622 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr11Bi10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr11Bi10\n_chemical_formula_sum 'Sr22 Bi20'\n_cell_volume 1548.0617\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8341 0.8341 -0.0000 1\n Sr Sr1 1 0.1660 0.8340 0.0000 1\n Sr Sr2 1 0.8340 0.1660 0.0000 1\n Sr Sr3 1 0.1659 0.1659 0.0000 1\n Sr Sr4 1 0.6035 0.9428 0.2072 1\n Sr Sr5 1 0.7357 0.3963 0.7928 1\n Sr Sr6 1 0.0572 0.3965 0.7928 1\n Sr Sr7 1 0.3965 0.0572 0.7928 1\n Sr Sr8 1 0.3963 0.7357 0.7928 1\n Sr Sr9 1 0.2643 0.6037 0.2072 1\n Sr Sr10 1 0.9428 0.6035 0.2072 1\n Sr Sr11 1 0.6037 0.2643 0.2072 1\n Sr Sr12 1 0.6612 0.6612 0.3225 1\n Sr Sr13 1 0.3388 0.3388 0.6775 1\n Sr Sr14 1 0.9391 0.1899 0.3797 1\n Sr Sr15 1 0.8102 0.5594 0.6203 1\n Sr Sr16 1 0.8101 0.0609 0.6203 1\n Sr Sr17 1 0.5594 0.8102 0.6203 1\n Sr Sr18 1 0.0609 0.8101 0.6203 1\n Sr Sr19 1 0.1899 0.9391 0.3797 1\n Sr Sr20 1 0.4406 0.1898 0.3797 1\n Sr Sr21 1 0.1898 0.4406 0.3797 1\n Bi Bi22 1 0.3764 0.3764 0.0007 1\n Bi Bi23 1 0.6234 0.3766 0.0000 1\n Bi Bi24 1 0.3766 0.6234 0.0000 1\n Bi Bi25 1 0.6236 0.6236 -0.0007 1\n Bi Bi26 1 0.6512 -0.0000 0.0000 1\n Bi Bi27 1 -0.0000 0.6512 0.0000 1\n Bi Bi28 1 0.0000 0.3488 -0.0000 1\n Bi Bi29 1 0.3488 0.0000 -0.0000 1\n Bi Bi30 1 0.1186 0.1186 0.6503 1\n Bi Bi31 1 0.4683 0.4683 0.3493 1\n Bi Bi32 1 0.8814 0.8814 0.3497 1\n Bi Bi33 1 0.4685 0.8816 0.3500 1\n Bi Bi34 1 0.8816 0.4685 0.3500 1\n Bi Bi35 1 0.5315 0.1184 0.6500 1\n Bi Bi36 1 0.1184 0.5315 0.6500 1\n Bi Bi37 1 0.5317 0.5317 0.6507 1\n Bi Bi38 1 0.8738 0.8738 0.7476 1\n Bi Bi39 1 0.1262 0.1262 0.2524 1\n Bi Bi40 1 0.2500 0.7500 0.5000 1\n Bi Bi41 1 0.7500 0.2500 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Sr22Bi20\n_chemical_formula_sum \"Sr22 Bi20\"\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8341 0.8341 1.0000 1.0000\n Sr Sr2 1.0000 0.1660 0.8340 0.0000 1.0000\n Sr Sr3 1.0000 0.8340 0.1660 2e-08 1.0000\n Sr Sr4 1.0000 0.1659 0.1659 0.0000 1.0000\n Sr Sr5 1.0000 0.6035 0.9428 0.2072 1.0000\n Sr Sr6 1.0000 0.7357 0.3963 0.7928 1.0000\n Sr Sr7 1.0000 0.0572 0.3965 0.7928 1.0000\n Sr Sr8 1.0000 0.3965 0.0572 0.7928 1.0000\n Sr Sr9 1.0000 0.3963 0.7357 0.7928 1.0000\n Sr Sr10 1.0000 0.3181 0.5159 0.0317 1.0000\n Sr Sr11 1.0000 0.9428 0.6035 0.2072 1.0000\n Sr Sr12 1.0000 0.6037 0.2643 0.2072 1.0000\n Sr Sr13 1.0000 0.6612 0.6612 0.3225 1.0000\n Sr Sr14 1.0000 0.3388 0.3388 0.6775 1.0000\n Sr Sr15 1.0000 0.9391 0.1899 0.3797 1.0000\n Sr Sr16 1.0000 0.8102 0.5594 0.6203 1.0000\n Sr Sr17 1.0000 0.8101 0.0609 0.6203 1.0000\n Sr Sr18 1.0000 0.5594 0.8102 0.6203 1.0000\n Sr Sr19 1.0000 0.0609 0.8101 0.6203 1.0000\n Sr Sr20 1.0000 0.1899 0.9391 0.3797 1.0000\n Sr Sr21 1.0000 0.4406 0.1898 0.3797 1.0000\n Sr Sr22 1.0000 0.1898 0.4406 0.3797 1.0000\n Bi Bi1 1.0000 0.0346 0.2304 0.7089 1.0000\n Bi Bi2 1.0000 0.6234 0.3766 0.0000 1.0000\n Bi Bi3 1.0000 0.0340 0.4775 0.7082 1.0000\n Bi Bi4 1.0000 0.6236 0.6236 0.9993 1.0000\n Bi Bi5 1.0000 0.6512 1.0000 0.0000 1.0000\n Bi Bi6 1.0000 0.6738 0.0728 0.8436 1.0000\n Bi Bi7 1.0000 0.3093 0.3687 0.0398 1.0000\n Bi Bi8 1.0000 0.3488 0.0000 1.0000 1.0000\n Bi Bi9 1.0000 0.8707 0.0895 0.5922 1.0000\n Bi Bi10 1.0000 0.4683 0.4683 0.3493 1.0000\n Bi Bi11 1.0000 0.8814 0.8814 0.3497 1.0000\n Bi Bi12 1.0000 0.4685 0.8816 0.3500 1.0000\n Bi Bi13 1.0000 0.8816 0.4685 0.3500 1.0000\n Bi Bi14 1.0000 0.5315 0.1184 0.6500 1.0000\n Bi Bi15 1.0000 0.8708 0.5027 0.5924 1.0000\n Bi Bi16 1.0000 0.5317 0.5317 0.6507 1.0000\n Bi Bi17 1.0000 0.8738 0.8738 0.7476 1.0000\n Bi Bi18 1.0000 0.1262 0.1262 0.2524 1.0000\n Bi Bi19 1.0000 0.2500 0.7500 0.5000 1.0000\n Bi Bi20 1.0000 0.3470 0.7972 0.5948 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "667249f9-eaec-4065-9543-2c8a92417ec4", "mp_id": "mp-30320", "action_prompt": "Rotate all surrounding atoms within 3.9792 angstrom of the center atom at index 0 by 77.6741 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbHfF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfF5\n_chemical_formula_sum 'Rb4 Hf4 F20'\n_cell_volume 411.2321\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7958 0.2042 0.5000 1\n Rb Rb1 1 0.7042 0.2958 -0.0000 1\n Rb Rb2 1 0.2042 0.7958 0.5000 1\n Rb Rb3 1 0.2958 0.7042 -0.0000 1\n Hf Hf4 1 0.6623 0.6623 0.6617 1\n Hf Hf5 1 0.8377 0.8377 0.1617 1\n Hf Hf6 1 0.3377 0.3377 0.3383 1\n Hf Hf7 1 0.1623 0.1623 0.8383 1\n F F8 1 0.0877 0.9123 -0.0000 1\n F F9 1 0.4123 0.5877 0.5000 1\n F F10 1 0.9123 0.0877 -0.0000 1\n F F11 1 0.5877 0.4123 0.5000 1\n F F12 1 0.2902 0.2902 0.0642 1\n F F13 1 0.2098 0.2098 0.5642 1\n F F14 1 0.7098 0.7098 0.9358 1\n F F15 1 0.7902 0.7902 0.4358 1\n F F16 1 0.5701 0.8585 0.7108 1\n F F17 1 0.9299 0.6415 0.2108 1\n F F18 1 0.4299 0.1415 0.2892 1\n F F19 1 0.0701 0.3585 0.7892 1\n F F20 1 0.8585 0.5701 0.7108 1\n F F21 1 0.6415 0.9299 0.2108 1\n F F22 1 0.1415 0.4299 0.2892 1\n F F23 1 0.3585 0.0701 0.7892 1\n F F24 1 0.4371 0.4371 0.7905 1\n F F25 1 0.0629 0.0629 0.2905 1\n F F26 1 0.5629 0.5629 0.2095 1\n F F27 1 0.9371 0.9371 0.7095 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Hf4F20\n_chemical_formula_sum \"Rb4 Hf4 F20\"\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7958 0.2042 0.5000 1.0000\n Rb Rb2 1.0000 0.7042 0.2958 0.0000 1.0000\n Rb Rb3 1.0000 0.2042 0.7958 0.5000 1.0000\n Rb Rb4 1.0000 0.2958 0.7042 0.0000 1.0000\n Hf Hf1 1.0000 0.6623 0.6623 0.6617 1.0000\n Hf Hf2 1.0000 0.8377 0.8377 0.1617 1.0000\n Hf Hf3 1.0000 0.3377 0.3377 0.3383 1.0000\n Hf Hf4 1.0000 0.1623 0.1623 0.8383 1.0000\n F F1 1.0000 0.0877 0.9123 0.0000 1.0000\n F F2 1.0000 0.4123 0.5877 0.5000 1.0000\n F F3 1.0000 0.9123 0.0877 0.0000 1.0000\n F F4 1.0000 0.8298 0.4123 0.7949 1.0000\n F F5 1.0000 0.2902 0.2902 0.0642 1.0000\n F F6 1.0000 0.7367 0.2098 0.0777 1.0000\n F F7 1.0000 0.7098 0.7098 0.9358 1.0000\n F F8 1.0000 0.9517 0.7902 0.7609 1.0000\n F F9 1.0000 0.2045 0.8585 0.0619 1.0000\n F F10 1.0000 0.7013 0.6415 0.5107 1.0000\n F F11 1.0000 0.4840 0.1415 0.7767 1.0000\n F F12 1.0000 0.9871 0.3585 0.3279 1.0000\n F F13 1.0000 0.1572 0.5701 0.6530 1.0000\n F F14 1.0000 0.7485 0.9299 0.9196 1.0000\n F F15 1.0000 0.5312 0.4299 0.1856 1.0000\n F F16 1.0000 0.9399 0.0701 0.9190 1.0000\n F F17 1.0000 0.4371 0.4371 0.7905 1.0000\n F F18 1.0000 0.3773 0.0629 0.0925 1.0000\n F F19 1.0000 0.5629 0.5629 0.2095 1.0000\n F F20 1.0000 0.3111 0.9371 0.7461 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c3e22370-b6ae-45b0-9e07-6b4f52b8171d", "mp_id": "mp-30859", "action_prompt": "Rotate all surrounding atoms within 3.6456 angstrom of the center atom at index 10 by 314.6015 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr9Pt11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr9Pt11\n_chemical_formula_sum 'Zr9 Pt11'\n_cell_volume 377.7845\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4179 0.2468 0.6647 1\n Zr Zr1 1 0.7532 0.4179 0.1711 1\n Zr Zr2 1 0.2468 0.5821 0.8289 1\n Zr Zr3 1 0.5821 0.7532 0.3353 1\n Zr Zr4 1 0.0954 0.3073 0.4027 1\n Zr Zr5 1 0.6927 0.0954 0.7881 1\n Zr Zr6 1 0.3073 0.9046 0.2119 1\n Zr Zr7 1 0.9046 0.6927 0.5973 1\n Zr Zr8 1 0.0000 0.0000 0.0000 1\n Pt Pt9 1 0.9049 0.5630 0.8870 1\n Pt Pt10 1 0.5630 0.6760 0.6582 1\n Pt Pt11 1 0.6760 0.0178 0.1130 1\n Pt Pt12 1 0.0178 0.9049 0.3418 1\n Pt Pt13 1 0.4370 0.3240 0.3418 1\n Pt Pt14 1 0.0951 0.4370 0.1130 1\n Pt Pt15 1 0.3240 0.9822 0.8870 1\n Pt Pt16 1 0.9822 0.0951 0.6582 1\n Pt Pt17 1 0.7500 0.2500 0.5000 1\n Pt Pt18 1 0.2500 0.7500 0.5000 1\n Pt Pt19 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Zr9Pt11\n_chemical_formula_sum \"Zr9 Pt11\"\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.7765 0.4988 0.6647 1.0000\n Zr Zr2 1.0000 0.7532 0.4179 0.1711 1.0000\n Zr Zr3 1.0000 0.2907 0.3687 0.8289 1.0000\n Zr Zr4 1.0000 0.4146 0.7063 0.3353 1.0000\n Zr Zr5 1.0000 0.2160 0.2073 0.4027 1.0000\n Zr Zr6 1.0000 0.3160 0.7391 0.7881 1.0000\n Zr Zr7 1.0000 0.3073 0.9046 0.2119 1.0000\n Zr Zr8 1.0000 0.9750 0.9978 0.5973 1.0000\n Zr Zr9 1.0000 0.2523 0.0947 0.0000 1.0000\n Pt Pt1 1.0000 0.9049 0.5630 0.8870 1.0000\n Pt Pt2 1.0000 0.5630 0.6760 0.6582 1.0000\n Pt Pt3 1.0000 0.6760 0.0178 0.1130 1.0000\n Pt Pt4 1.0000 0.0178 0.9049 0.3418 1.0000\n Pt Pt5 1.0000 0.6280 0.5291 0.3418 1.0000\n Pt Pt6 1.0000 0.0951 0.4370 0.1130 1.0000\n Pt Pt7 1.0000 0.3240 0.9822 0.8870 1.0000\n Pt Pt8 1.0000 0.6542 0.0117 0.6582 1.0000\n Pt Pt9 1.0000 0.7500 0.2500 0.5000 1.0000\n Pt Pt10 1.0000 0.0349 0.3930 0.5000 1.0000\n Pt Pt11 1.0000 0.4388 0.6104 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ac894691-945c-4fb8-8323-d09d0351f4eb", "mp_id": "mp-30908", "action_prompt": "Rotate all surrounding atoms within 3.7680 angstrom of the center atom at index 7 by 168.1139 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ag3PSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3PSe4\n_chemical_formula_sum 'Ag6 P2 Se8'\n_cell_volume 396.8991\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0227 0.8001 0.2724 1\n Ag Ag1 1 0.5227 0.1999 0.2276 1\n Ag Ag2 1 0.5227 0.1999 0.7724 1\n Ag Ag3 1 0.0227 0.8001 0.7276 1\n Ag Ag4 1 0.9655 0.3553 0.0000 1\n Ag Ag5 1 0.4655 0.6447 0.5000 1\n P P6 1 0.9969 0.3101 0.5000 1\n P P7 1 0.4969 0.6899 0.0000 1\n Se Se8 1 0.8969 0.1558 0.7263 1\n Se Se9 1 0.3969 0.8442 0.7737 1\n Se Se10 1 0.3628 0.4084 0.0000 1\n Se Se11 1 0.8628 0.5916 0.5000 1\n Se Se12 1 0.3969 0.8442 0.2263 1\n Se Se13 1 0.8969 0.1558 0.2737 1\n Se Se14 1 0.3218 0.3048 0.5000 1\n Se Se15 1 0.8218 0.6952 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Ag6P2Se8\n_chemical_formula_sum \"Ag6 P2 Se8\"\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0227 0.8001 0.2724 1.0000\n Ag Ag2 1.0000 0.5227 0.1999 0.2276 1.0000\n Ag Ag3 1.0000 0.5227 0.1999 0.7724 1.0000\n Ag Ag4 1.0000 0.0227 0.8001 0.7276 1.0000\n Ag Ag5 1.0000 0.9655 0.3553 0.0000 1.0000\n Ag Ag6 1.0000 0.4655 0.6447 0.5000 1.0000\n P P1 1.0000 0.9969 0.3101 0.5000 1.0000\n P P2 1.0000 0.4969 0.6899 0.0000 1.0000\n Se Se1 1.0000 0.8969 0.1558 0.7263 1.0000\n Se Se2 1.0000 0.3969 0.3608 0.2713 1.0000\n Se Se3 1.0000 0.3628 0.9654 0.9481 1.0000\n Se Se4 1.0000 0.8628 0.5916 0.5000 1.0000\n Se Se5 1.0000 0.3969 0.4869 0.8070 1.0000\n Se Se6 1.0000 0.8969 0.1558 0.2737 1.0000\n Se Se7 1.0000 0.3218 0.3048 0.5000 1.0000\n Se Se8 1.0000 0.8218 0.6848 0.0010 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f3a9d8e8-1435-4844-bb16-a0c032d9de42", "mp_id": "mp-31251", "action_prompt": "Rotate all surrounding atoms within 3.6360 angstrom of the center atom at index 37 by 230.5230 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ga(SbCl)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga(SbCl)4\n_chemical_formula_sum 'Ga8 Sb32 Cl32'\n_cell_volume 2507.5392\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5365 0.3779 0.8192 1\n Ga Ga1 1 0.4635 0.8779 0.1808 1\n Ga Ga2 1 0.9635 0.3779 0.3192 1\n Ga Ga3 1 0.0365 0.8779 0.6808 1\n Ga Ga4 1 0.5125 0.0654 0.5022 1\n Ga Ga5 1 0.4875 0.5654 0.4978 1\n Ga Ga6 1 0.9875 0.0654 0.0022 1\n Ga Ga7 1 0.0125 0.5654 0.9978 1\n Sb Sb8 1 0.8896 0.1781 0.6770 1\n Sb Sb9 1 0.1104 0.6781 0.3230 1\n Sb Sb10 1 0.6104 0.1781 0.1770 1\n Sb Sb11 1 0.3896 0.6781 0.8230 1\n Sb Sb12 1 0.0614 0.2396 0.5509 1\n Sb Sb13 1 0.9386 0.7396 0.4491 1\n Sb Sb14 1 0.4386 0.2396 0.0509 1\n Sb Sb15 1 0.5614 0.7396 0.9491 1\n Sb Sb16 1 0.9677 0.3188 0.7913 1\n Sb Sb17 1 0.0323 0.8188 0.2087 1\n Sb Sb18 1 0.5323 0.3188 0.2913 1\n Sb Sb19 1 0.4677 0.8188 0.7087 1\n Sb Sb20 1 0.0507 0.4561 0.5651 1\n Sb Sb21 1 0.9493 0.9561 0.4349 1\n Sb Sb22 1 0.4493 0.4561 0.0651 1\n Sb Sb23 1 0.5507 0.9561 0.9349 1\n Sb Sb24 1 0.1790 0.2257 0.6967 1\n Sb Sb25 1 0.8210 0.7257 0.3033 1\n Sb Sb26 1 0.3210 0.2257 0.1967 1\n Sb Sb27 1 0.6790 0.7257 0.8033 1\n Sb Sb28 1 0.8743 0.4794 0.6958 1\n Sb Sb29 1 0.1257 0.9794 0.3042 1\n Sb Sb30 1 0.6257 0.4794 0.1958 1\n Sb Sb31 1 0.3743 0.9794 0.8042 1\n Sb Sb32 1 0.7981 0.3384 0.5822 1\n Sb Sb33 1 0.2019 0.8384 0.4178 1\n Sb Sb34 1 0.7019 0.3384 0.0822 1\n Sb Sb35 1 0.2981 0.8384 0.9178 1\n Sb Sb36 1 0.1683 0.4410 0.7110 1\n Sb Sb37 1 0.8317 0.9410 0.2890 1\n Sb Sb38 1 0.3317 0.4410 0.2110 1\n Sb Sb39 1 0.6683 0.9410 0.7890 1\n Cl Cl40 1 0.5383 0.9044 0.4971 1\n Cl Cl41 1 0.4617 0.4044 0.5029 1\n Cl Cl42 1 0.9617 0.9044 0.9971 1\n Cl Cl43 1 0.0383 0.4044 0.0029 1\n Cl Cl44 1 0.3463 0.3766 0.8777 1\n Cl Cl45 1 0.6537 0.8766 0.1223 1\n Cl Cl46 1 0.1537 0.3766 0.3777 1\n Cl Cl47 1 0.8463 0.8766 0.6223 1\n Cl Cl48 1 0.6015 0.2249 0.8014 1\n Cl Cl49 1 0.3985 0.7249 0.1986 1\n Cl Cl50 1 0.8985 0.2249 0.3014 1\n Cl Cl51 1 0.1015 0.7249 0.6986 1\n Cl Cl52 1 0.3253 0.1077 0.4477 1\n Cl Cl53 1 0.6747 0.6077 0.5523 1\n Cl Cl54 1 0.1747 0.1077 0.9477 1\n Cl Cl55 1 0.8253 0.6077 0.0523 1\n Cl Cl56 1 0.5110 0.1173 0.6167 1\n Cl Cl57 1 0.4890 0.6173 0.3833 1\n Cl Cl58 1 0.9890 0.1173 0.1167 1\n Cl Cl59 1 0.0110 0.6173 0.8833 1\n Cl Cl60 1 0.6793 0.1384 0.4454 1\n Cl Cl61 1 0.3207 0.6384 0.5546 1\n Cl Cl62 1 0.8207 0.1384 0.9454 1\n Cl Cl63 1 0.1793 0.6384 0.0546 1\n Cl Cl64 1 0.5111 0.4517 0.7123 1\n Cl Cl65 1 0.4889 0.9517 0.2877 1\n Cl Cl66 1 0.9889 0.4517 0.2123 1\n Cl Cl67 1 0.0111 0.9517 0.7877 1\n Cl Cl68 1 0.6835 0.4616 0.8828 1\n Cl Cl69 1 0.3165 0.9616 0.1172 1\n Cl Cl70 1 0.8165 0.4616 0.3828 1\n Cl Cl71 1 0.1835 0.9616 0.6172 1\n", "output": "data_image0\n_chemical_formula_structural Ga8Sb32Cl32\n_chemical_formula_sum \"Ga8 Sb32 Cl32\"\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.5365 0.3779 0.8192 1.0000\n Ga Ga2 1.0000 0.4635 0.8779 0.1808 1.0000\n Ga Ga3 1.0000 0.9635 0.3779 0.3192 1.0000\n Ga Ga4 1.0000 0.0365 0.8779 0.6808 1.0000\n Ga Ga5 1.0000 0.5125 0.0654 0.5022 1.0000\n Ga Ga6 1.0000 0.4875 0.5654 0.4978 1.0000\n Ga Ga7 1.0000 0.9875 0.0654 0.0022 1.0000\n Ga Ga8 1.0000 0.0125 0.5654 0.9978 1.0000\n Sb Sb1 1.0000 0.8896 0.1781 0.6770 1.0000\n Sb Sb2 1.0000 0.1104 0.6781 0.3230 1.0000\n Sb Sb3 1.0000 0.6104 0.1781 0.1770 1.0000\n Sb Sb4 1.0000 0.3896 0.6781 0.8230 1.0000\n Sb Sb5 1.0000 0.0614 0.2396 0.5509 1.0000\n Sb Sb6 1.0000 0.9386 0.7396 0.4491 1.0000\n Sb Sb7 1.0000 0.4386 0.2396 0.0509 1.0000\n Sb Sb8 1.0000 0.5614 0.7396 0.9491 1.0000\n Sb Sb9 1.0000 0.9677 0.3188 0.7913 1.0000\n Sb Sb10 1.0000 0.4518 0.8188 0.9985 1.0000\n Sb Sb11 1.0000 0.5323 0.3188 0.2913 1.0000\n Sb Sb12 1.0000 0.4677 0.8188 0.7087 1.0000\n Sb Sb13 1.0000 0.0507 0.4561 0.5651 1.0000\n Sb Sb14 1.0000 0.5535 0.9561 0.2466 1.0000\n Sb Sb15 1.0000 0.4493 0.4561 0.0651 1.0000\n Sb Sb16 1.0000 0.5507 0.9561 0.9349 1.0000\n Sb Sb17 1.0000 0.1790 0.2257 0.6967 1.0000\n Sb Sb18 1.0000 0.8185 0.7257 0.2753 1.0000\n Sb Sb19 1.0000 0.3210 0.2257 0.1967 1.0000\n Sb Sb20 1.0000 0.6790 0.7257 0.8033 1.0000\n Sb Sb21 1.0000 0.8743 0.4794 0.6958 1.0000\n Sb Sb22 1.0000 0.2594 0.9794 0.9777 1.0000\n Sb Sb23 1.0000 0.6257 0.4794 0.1958 1.0000\n Sb Sb24 1.0000 0.3743 0.9794 0.8042 1.0000\n Sb Sb25 1.0000 0.7981 0.3384 0.5822 1.0000\n Sb Sb26 1.0000 0.2019 0.8384 0.4178 1.0000\n Sb Sb27 1.0000 0.7019 0.3384 0.0822 1.0000\n Sb Sb28 1.0000 0.2981 0.8384 0.9178 1.0000\n Sb Sb29 1.0000 0.1683 0.4410 0.7110 1.0000\n Sb Sb30 1.0000 0.8317 0.9410 0.2890 1.0000\n Sb Sb31 1.0000 0.3317 0.4410 0.2110 1.0000\n Sb Sb32 1.0000 0.6683 0.9410 0.7890 1.0000\n Cl Cl1 1.0000 0.5383 0.9044 0.4971 1.0000\n Cl Cl2 1.0000 0.4617 0.4044 0.5029 1.0000\n Cl Cl3 1.0000 0.9617 0.9044 0.9971 1.0000\n Cl Cl4 1.0000 0.0383 0.4044 0.0029 1.0000\n Cl Cl5 1.0000 0.3463 0.3766 0.8777 1.0000\n Cl Cl6 1.0000 0.6537 0.8766 0.1223 1.0000\n Cl Cl7 1.0000 0.1537 0.3766 0.3777 1.0000\n Cl Cl8 1.0000 0.8463 0.8766 0.6223 1.0000\n Cl Cl9 1.0000 0.6015 0.2249 0.8014 1.0000\n Cl Cl10 1.0000 0.3985 0.7249 0.1986 1.0000\n Cl Cl11 1.0000 0.8985 0.2249 0.3014 1.0000\n Cl Cl12 1.0000 0.1015 0.7249 0.6986 1.0000\n Cl Cl13 1.0000 0.3253 0.1077 0.4477 1.0000\n Cl Cl14 1.0000 0.6747 0.6077 0.5523 1.0000\n Cl Cl15 1.0000 0.1747 0.1077 0.9477 1.0000\n Cl Cl16 1.0000 0.8253 0.6077 0.0523 1.0000\n Cl Cl17 1.0000 0.5110 0.1173 0.6167 1.0000\n Cl Cl18 1.0000 0.4890 0.6173 0.3833 1.0000\n Cl Cl19 1.0000 0.9890 0.1173 0.1167 1.0000\n Cl Cl20 1.0000 0.0110 0.6173 0.8833 1.0000\n Cl Cl21 1.0000 0.6793 0.1384 0.4454 1.0000\n Cl Cl22 1.0000 0.3207 0.6384 0.5546 1.0000\n Cl Cl23 1.0000 0.8207 0.1384 0.9454 1.0000\n Cl Cl24 1.0000 0.1793 0.6384 0.0546 1.0000\n Cl Cl25 1.0000 0.5111 0.4517 0.7123 1.0000\n Cl Cl26 1.0000 0.0514 0.9517 0.1434 1.0000\n Cl Cl27 1.0000 0.9889 0.4517 0.2123 1.0000\n Cl Cl28 1.0000 0.0111 0.9517 0.7877 1.0000\n Cl Cl29 1.0000 0.6835 0.4616 0.8828 1.0000\n Cl Cl30 1.0000 0.3165 0.9616 0.1172 1.0000\n Cl Cl31 1.0000 0.8165 0.4616 0.3828 1.0000\n Cl Cl32 1.0000 0.1835 0.9616 0.6172 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2a8d1153-fe3a-41c2-bf31-bb0ac54b41e4", "mp_id": "mp-31314", "action_prompt": "Rotate all surrounding atoms within 3.4674 angstrom of the center atom at index 25 by 166.1846 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PSe3\n_chemical_formula_sum 'K16 P8 Se24'\n_cell_volume 1520.5090\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2648 0.7249 0.0790 1\n K K1 1 0.5650 0.3231 0.1871 1\n K K2 1 0.9350 0.8231 0.1871 1\n K K3 1 0.7897 0.6684 0.5622 1\n K K4 1 0.0650 0.1769 0.8129 1\n K K5 1 0.7648 0.7751 0.9210 1\n K K6 1 0.7352 0.2751 0.9210 1\n K K7 1 0.2352 0.2249 0.0790 1\n K K8 1 0.2897 0.8316 0.4378 1\n K K9 1 0.2103 0.3316 0.4378 1\n K K10 1 0.7103 0.1684 0.5622 1\n K K11 1 0.8964 0.2850 0.2933 1\n K K12 1 0.3964 0.2150 0.7067 1\n K K13 1 0.1036 0.7150 0.7067 1\n K K14 1 0.4350 0.6769 0.8129 1\n K K15 1 0.6036 0.7850 0.2933 1\n P P16 1 0.9921 0.9288 0.4318 1\n P P17 1 0.0079 0.0712 0.5682 1\n P P18 1 0.5079 0.4288 0.4318 1\n P P19 1 0.5281 0.9372 0.0692 1\n P P20 1 0.0281 0.5628 0.9308 1\n P P21 1 0.4719 0.0628 0.9308 1\n P P22 1 0.9719 0.4372 0.0692 1\n P P23 1 0.4921 0.5712 0.5682 1\n Se Se24 1 0.6766 0.4528 0.3900 1\n Se Se25 1 0.1766 0.0472 0.6100 1\n Se Se26 1 0.3234 0.5472 0.6100 1\n Se Se27 1 0.8234 0.9528 0.3900 1\n Se Se28 1 0.4656 0.1953 0.4683 1\n Se Se29 1 0.9656 0.3047 0.5317 1\n Se Se30 1 0.5344 0.8047 0.5317 1\n Se Se31 1 0.0344 0.6953 0.4683 1\n Se Se32 1 0.4010 0.5319 0.3228 1\n Se Se33 1 0.9010 0.9681 0.6772 1\n Se Se34 1 0.5990 0.4681 0.6772 1\n Se Se35 1 0.0990 0.0319 0.3228 1\n Se Se36 1 0.0845 0.4982 0.1836 1\n Se Se37 1 0.5845 0.0018 0.8164 1\n Se Se38 1 0.9155 0.5018 0.8164 1\n Se Se39 1 0.4155 0.9982 0.1836 1\n Se Se40 1 0.9710 0.1940 0.0402 1\n Se Se41 1 0.4710 0.3060 0.9598 1\n Se Se42 1 0.0290 0.8060 0.9598 1\n Se Se43 1 0.5290 0.6940 0.0402 1\n Se Se44 1 0.8096 0.5193 0.0985 1\n Se Se45 1 0.3096 0.9807 0.9015 1\n Se Se46 1 0.1904 0.4807 0.9015 1\n Se Se47 1 0.6904 0.0193 0.0985 1\n", "output": "data_image0\n_chemical_formula_structural K16P8Se24\n_chemical_formula_sum \"K16 P8 Se24\"\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2648 0.7249 0.0790 1.0000\n K K2 1.0000 0.5650 0.3231 0.1871 1.0000\n K K3 1.0000 0.9350 0.8231 0.1871 1.0000\n K K4 1.0000 0.7897 0.6684 0.5622 1.0000\n K K5 1.0000 0.2619 0.8700 0.8129 1.0000\n K K6 1.0000 0.7648 0.7751 0.9210 1.0000\n K K7 1.0000 0.7352 0.2751 0.9210 1.0000\n K K8 1.0000 0.2352 0.2249 0.0790 1.0000\n K K9 1.0000 0.9354 0.3353 0.4378 1.0000\n K K10 1.0000 0.0969 0.7940 0.4378 1.0000\n K K11 1.0000 0.7103 0.1684 0.5622 1.0000\n K K12 1.0000 0.8964 0.2850 0.2933 1.0000\n K K13 1.0000 0.9343 0.9522 0.7067 1.0000\n K K14 1.0000 0.1343 0.3677 0.7067 1.0000\n K K15 1.0000 0.4350 0.6769 0.8129 1.0000\n K K16 1.0000 0.6036 0.7850 0.2933 1.0000\n P P1 1.0000 0.9921 0.9288 0.4318 1.0000\n P P2 1.0000 0.3367 0.9698 0.5682 1.0000\n P P3 1.0000 0.5079 0.4288 0.4318 1.0000\n P P4 1.0000 0.5281 0.9372 0.0692 1.0000\n P P5 1.0000 0.0281 0.5628 0.9308 1.0000\n P P6 1.0000 0.4719 0.0628 0.9308 1.0000\n P P7 1.0000 0.9719 0.4372 0.0692 1.0000\n P P8 1.0000 0.4921 0.5712 0.5682 1.0000\n Se Se1 1.0000 0.6766 0.4528 0.3900 1.0000\n Se Se2 1.0000 0.1766 0.0472 0.6100 1.0000\n Se Se3 1.0000 0.3234 0.5472 0.6100 1.0000\n Se Se4 1.0000 0.8234 0.9528 0.3900 1.0000\n Se Se5 1.0000 0.4656 0.1953 0.4683 1.0000\n Se Se6 1.0000 0.9656 0.3047 0.5317 1.0000\n Se Se7 1.0000 0.5344 0.8047 0.5317 1.0000\n Se Se8 1.0000 0.0344 0.6953 0.4683 1.0000\n Se Se9 1.0000 0.4010 0.5319 0.3228 1.0000\n Se Se10 1.0000 0.9010 0.9681 0.6772 1.0000\n Se Se11 1.0000 0.5990 0.4681 0.6772 1.0000\n Se Se12 1.0000 0.0990 0.0319 0.3228 1.0000\n Se Se13 1.0000 0.0845 0.4982 0.1836 1.0000\n Se Se14 1.0000 0.5845 0.0018 0.8164 1.0000\n Se Se15 1.0000 0.9155 0.5018 0.8164 1.0000\n Se Se16 1.0000 0.4155 0.9982 0.1836 1.0000\n Se Se17 1.0000 0.9710 0.1940 0.0402 1.0000\n Se Se18 1.0000 0.4710 0.3060 0.9598 1.0000\n Se Se19 1.0000 0.0290 0.8060 0.9598 1.0000\n Se Se20 1.0000 0.5290 0.6940 0.0402 1.0000\n Se Se21 1.0000 0.8096 0.5193 0.0985 1.0000\n Se Se22 1.0000 0.3096 0.9807 0.9015 1.0000\n Se Se23 1.0000 0.1904 0.4807 0.9015 1.0000\n Se Se24 1.0000 0.6904 0.0193 0.0985 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5680b73c-324e-4eeb-85b3-ca106a1d7e45", "mp_id": "mp-3138", "action_prompt": "Rotate all surrounding atoms within 3.8954 angstrom of the center atom at index 5 by 211.5903 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na8SnSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na8SnSb4\n_chemical_formula_sum 'Na16 Sn2 Sb8'\n_cell_volume 807.1794\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.1250 0.6250 1\n Na Na1 1 0.6250 0.6250 0.1250 1\n Na Na2 1 0.1250 0.6250 0.6250 1\n Na Na3 1 0.6250 0.6250 0.6250 1\n Na Na4 1 0.0203 0.0203 0.4797 1\n Na Na5 1 0.7703 0.2297 0.2297 1\n Na Na6 1 0.2297 0.7703 0.7703 1\n Na Na7 1 0.7703 0.7703 0.2297 1\n Na Na8 1 0.7703 0.2297 0.7703 1\n Na Na9 1 0.2297 0.7703 0.2297 1\n Na Na10 1 0.4797 0.0203 0.4797 1\n Na Na11 1 0.4797 0.0203 0.0203 1\n Na Na12 1 0.0203 0.4797 0.4797 1\n Na Na13 1 0.0203 0.4797 0.0203 1\n Na Na14 1 0.2297 0.2297 0.7703 1\n Na Na15 1 0.4797 0.4797 0.0203 1\n Sn Sn16 1 0.5000 0.5000 0.5000 1\n Sn Sn17 1 0.7500 0.7500 0.7500 1\n Sb Sb18 1 0.4154 0.8615 0.8615 1\n Sb Sb19 1 0.8615 0.8615 0.8615 1\n Sb Sb20 1 0.8344 0.3885 0.3885 1\n Sb Sb21 1 0.3885 0.3885 0.3885 1\n Sb Sb22 1 0.3885 0.3885 0.8344 1\n Sb Sb23 1 0.8615 0.4154 0.8615 1\n Sb Sb24 1 0.8615 0.8615 0.4154 1\n Sb Sb25 1 0.3885 0.8344 0.3885 1\n", "output": "data_image0\n_chemical_formula_structural Na16Sn2Sb8\n_chemical_formula_sum \"Na16 Sn2 Sb8\"\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0380 0.3691 0.8929 1.0000\n Na Na2 1.0000 0.5155 0.5604 0.3188 1.0000\n Na Na3 1.0000 0.1250 0.6250 0.6250 1.0000\n Na Na4 1.0000 0.6250 0.6250 0.6250 1.0000\n Na Na5 1.0000 0.4767 0.0186 0.4849 1.0000\n Na Na6 1.0000 0.7703 0.2297 0.2297 1.0000\n Na Na7 1.0000 0.2297 0.7703 0.7703 1.0000\n Na Na8 1.0000 0.7703 0.7703 0.2297 1.0000\n Na Na9 1.0000 0.7703 0.2297 0.7703 1.0000\n Na Na10 1.0000 0.2297 0.7703 0.2297 1.0000\n Na Na11 1.0000 0.1837 0.1168 0.1902 1.0000\n Na Na12 1.0000 0.4797 0.0203 0.0203 1.0000\n Na Na13 1.0000 0.0203 0.4797 0.4797 1.0000\n Na Na14 1.0000 0.9966 0.1943 0.8762 1.0000\n Na Na15 1.0000 0.2297 0.2297 0.7703 1.0000\n Na Na16 1.0000 0.7035 0.2926 0.5815 1.0000\n Sn Sn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sn Sn2 1.0000 0.7500 0.7500 0.7500 1.0000\n Sb Sb1 1.0000 0.4154 0.8615 0.8615 1.0000\n Sb Sb2 1.0000 0.8615 0.8615 0.8615 1.0000\n Sb Sb3 1.0000 0.6351 0.5343 0.9513 1.0000\n Sb Sb4 1.0000 0.9196 0.4389 0.2374 1.0000\n Sb Sb5 1.0000 0.3885 0.3885 0.8344 1.0000\n Sb Sb6 1.0000 0.7027 0.9125 0.3706 1.0000\n Sb Sb7 1.0000 0.2364 0.0832 0.7506 1.0000\n Sb Sb8 1.0000 0.3885 0.8344 0.3885 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3e822593-fdc7-4782-8156-47131cef5f18", "mp_id": "mp-31394", "action_prompt": "Rotate all surrounding atoms within 3.9407 angstrom of the center atom at index 0 by 117.7379 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca7Sn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7Sn6\n_chemical_formula_sum 'Ca28 Sn24'\n_cell_volume 1614.0976\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9967 0.6748 0.6636 1\n Ca Ca1 1 0.4967 0.8252 0.8364 1\n Ca Ca2 1 0.5033 0.1748 0.3364 1\n Ca Ca3 1 0.0033 0.3252 0.1636 1\n Ca Ca4 1 0.0033 0.3252 0.3364 1\n Ca Ca5 1 0.5033 0.1748 0.1636 1\n Ca Ca6 1 0.4967 0.8252 0.6636 1\n Ca Ca7 1 0.9967 0.6748 0.8364 1\n Ca Ca8 1 0.8286 0.1797 0.6475 1\n Ca Ca9 1 0.3286 0.3202 0.8525 1\n Ca Ca10 1 0.6714 0.6797 0.3525 1\n Ca Ca11 1 0.1714 0.8203 0.1475 1\n Ca Ca12 1 0.1714 0.8203 0.3525 1\n Ca Ca13 1 0.6714 0.6797 0.1475 1\n Ca Ca14 1 0.3286 0.3202 0.6475 1\n Ca Ca15 1 0.8286 0.1797 0.8525 1\n Ca Ca16 1 0.6696 0.3258 0.0215 1\n Ca Ca17 1 0.1696 0.1742 0.4785 1\n Ca Ca18 1 0.8304 0.8258 0.9785 1\n Ca Ca19 1 0.3304 0.6742 0.5215 1\n Ca Ca20 1 0.3304 0.6742 0.9785 1\n Ca Ca21 1 0.8304 0.8258 0.5215 1\n Ca Ca22 1 0.1696 0.1742 0.0215 1\n Ca Ca23 1 0.6696 0.3258 0.4785 1\n Ca Ca24 1 0.6658 0.4938 0.7500 1\n Ca Ca25 1 0.1658 0.0062 0.7500 1\n Ca Ca26 1 0.8342 0.9938 0.2500 1\n Ca Ca27 1 0.3342 0.5062 0.2500 1\n Sn Sn28 1 0.0003 0.4445 0.5581 1\n Sn Sn29 1 0.5003 0.0555 0.9419 1\n Sn Sn30 1 0.4997 0.9445 0.4419 1\n Sn Sn31 1 0.9997 0.5555 0.0581 1\n Sn Sn32 1 0.9997 0.5555 0.4419 1\n Sn Sn33 1 0.4997 0.9445 0.0581 1\n Sn Sn34 1 0.5003 0.0555 0.5581 1\n Sn Sn35 1 0.0003 0.4445 0.9419 1\n Sn Sn36 1 0.8414 0.0248 0.0991 1\n Sn Sn37 1 0.3414 0.4752 0.4009 1\n Sn Sn38 1 0.6586 0.5248 0.9009 1\n Sn Sn39 1 0.1586 0.9752 0.5991 1\n Sn Sn40 1 0.1586 0.9752 0.9009 1\n Sn Sn41 1 0.6586 0.5248 0.5991 1\n Sn Sn42 1 0.3414 0.4752 0.0991 1\n Sn Sn43 1 0.8414 0.0248 0.4009 1\n Sn Sn44 1 0.7931 0.8867 0.7500 1\n Sn Sn45 1 0.2931 0.6133 0.7500 1\n Sn Sn46 1 0.7069 0.3867 0.2500 1\n Sn Sn47 1 0.2069 0.1133 0.2500 1\n Sn Sn48 1 0.5419 0.1353 0.7500 1\n Sn Sn49 1 0.0419 0.3647 0.7500 1\n Sn Sn50 1 0.9581 0.6353 0.2500 1\n Sn Sn51 1 0.4581 0.8647 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Ca28Sn24\n_chemical_formula_sum \"Ca28 Sn24\"\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9967 0.6748 0.6636 1.0000\n Ca Ca2 1.0000 0.4967 0.8252 0.8364 1.0000\n Ca Ca3 1.0000 0.5033 0.1748 0.3364 1.0000\n Ca Ca4 1.0000 0.0033 0.3252 0.1636 1.0000\n Ca Ca5 1.0000 0.0033 0.3252 0.3364 1.0000\n Ca Ca6 1.0000 0.5033 0.1748 0.1636 1.0000\n Ca Ca7 1.0000 0.4967 0.8252 0.6636 1.0000\n Ca Ca8 1.0000 0.9967 0.6748 0.8364 1.0000\n Ca Ca9 1.0000 0.8286 0.1797 0.6475 1.0000\n Ca Ca10 1.0000 0.3286 0.3202 0.8525 1.0000\n Ca Ca11 1.0000 0.6714 0.6797 0.3525 1.0000\n Ca Ca12 1.0000 0.1714 0.8203 0.1475 1.0000\n Ca Ca13 1.0000 0.1714 0.8203 0.3525 1.0000\n Ca Ca14 1.0000 0.6714 0.6797 0.1475 1.0000\n Ca Ca15 1.0000 0.3286 0.3202 0.6475 1.0000\n Ca Ca16 1.0000 0.8286 0.1797 0.8525 1.0000\n Ca Ca17 1.0000 0.6696 0.3258 0.0215 1.0000\n Ca Ca18 1.0000 0.1696 0.1742 0.4785 1.0000\n Ca Ca19 1.0000 0.8304 0.8258 0.9785 1.0000\n Ca Ca20 1.0000 0.3304 0.6742 0.5215 1.0000\n Ca Ca21 1.0000 0.3304 0.6742 0.9785 1.0000\n Ca Ca22 1.0000 0.9309 0.4671 0.5215 1.0000\n Ca Ca23 1.0000 0.1696 0.1742 0.0215 1.0000\n Ca Ca24 1.0000 0.6696 0.3258 0.4785 1.0000\n Ca Ca25 1.0000 0.3225 0.4858 0.7500 1.0000\n Ca Ca26 1.0000 0.0177 0.2998 0.7500 1.0000\n Ca Ca27 1.0000 0.8342 0.9938 0.2500 1.0000\n Ca Ca28 1.0000 0.3342 0.5062 0.2500 1.0000\n Sn Sn1 1.0000 0.6789 0.9591 0.5581 1.0000\n Sn Sn2 1.0000 0.5003 0.0555 0.9419 1.0000\n Sn Sn3 1.0000 0.4997 0.9445 0.4419 1.0000\n Sn Sn4 1.0000 0.9997 0.5555 0.0581 1.0000\n Sn Sn5 1.0000 0.9997 0.5555 0.4419 1.0000\n Sn Sn6 1.0000 0.4997 0.9445 0.0581 1.0000\n Sn Sn7 1.0000 0.5003 0.0555 0.5581 1.0000\n Sn Sn8 1.0000 0.0003 0.4445 0.9419 1.0000\n Sn Sn9 1.0000 0.8414 0.0248 0.0991 1.0000\n Sn Sn10 1.0000 0.3414 0.4752 0.4009 1.0000\n Sn Sn11 1.0000 0.6586 0.5248 0.9009 1.0000\n Sn Sn12 1.0000 0.1019 0.8428 0.5991 1.0000\n Sn Sn13 1.0000 0.1586 0.9752 0.9009 1.0000\n Sn Sn14 1.0000 0.2964 0.4653 0.5991 1.0000\n Sn Sn15 1.0000 0.3414 0.4752 0.0991 1.0000\n Sn Sn16 1.0000 0.8414 0.0248 0.4009 1.0000\n Sn Sn17 1.0000 0.8905 0.4080 0.7500 1.0000\n Sn Sn18 1.0000 0.3826 0.1224 0.7500 1.0000\n Sn Sn19 1.0000 0.7069 0.3867 0.2500 1.0000\n Sn Sn20 1.0000 0.2069 0.1133 0.2500 1.0000\n Sn Sn21 1.0000 0.5419 0.1353 0.7500 1.0000\n Sn Sn22 1.0000 0.7353 0.0306 0.7500 1.0000\n Sn Sn23 1.0000 0.9581 0.6353 0.2500 1.0000\n Sn Sn24 1.0000 0.4581 0.8647 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68a51ec5-b9c8-46bd-82d0-cbffeced8787", "mp_id": "mp-3205", "action_prompt": "Rotate all surrounding atoms within 2.5103 angstrom of the center atom at index 1 by 212.2115 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca2 C2 O6'\n_cell_volume 110.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6075 0.5000 0.0000 1\n Ca Ca1 1 0.3925 0.0000 0.5000 1\n C C2 1 0.9898 0.0000 0.0000 1\n C C3 1 0.0102 0.5000 0.5000 1\n O O4 1 0.1303 0.2290 0.0000 1\n O O5 1 0.1303 0.7710 0.0000 1\n O O6 1 0.3123 0.5000 0.5000 1\n O O7 1 0.6877 0.0000 0.0000 1\n O O8 1 0.8697 0.2710 0.5000 1\n O O9 1 0.8697 0.7290 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ca2C2O6\n_chemical_formula_sum \"Ca2 C2 O6\"\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6075 0.5000 0.0000 1.0000\n Ca Ca2 1.0000 0.3925 0.0000 0.5000 1.0000\n C C1 1.0000 0.9898 0.0000 0.0000 1.0000\n C C2 1.0000 0.0102 0.5000 0.5000 1.0000\n O O1 1.0000 0.1303 0.2290 0.0000 1.0000\n O O2 1.0000 0.1303 0.7710 0.0000 1.0000\n O O3 1.0000 0.4603 0.5000 0.4639 1.0000\n O O4 1.0000 0.6877 0.0000 0.0000 1.0000\n O O5 1.0000 0.9887 0.2710 0.7149 1.0000\n O O6 1.0000 0.9887 0.7290 0.7149 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0c007e8a-2ada-4dfa-a08a-49ebaeb6b66d", "mp_id": "mp-3216726", "action_prompt": "Rotate all surrounding atoms within 3.3456 angstrom of the center atom at index 8 by 117.0319 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Yb4MnS7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb4MnS7\n_chemical_formula_sum 'Yb4 Mn1 S7'\n_cell_volume 251.0223\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6950 0.6950 0.2010 1\n Yb Yb1 1 0.3068 0.3068 0.8010 1\n Yb Yb2 1 0.0009 0.0009 0.0047 1\n Yb Yb3 1 0.1127 0.1127 0.5693 1\n Mn Mn4 1 0.8852 0.8852 0.4208 1\n S S5 1 0.7416 0.7416 0.6419 1\n S S6 1 0.2639 0.2639 0.3536 1\n S S7 1 0.3408 0.3408 0.0507 1\n S S8 1 0.6604 0.6604 0.9479 1\n S S9 1 0.0374 0.0374 0.2219 1\n S S10 1 0.9621 0.9621 0.7856 1\n S S11 1 0.4933 0.4933 0.5015 1\n", "output": "data_image0\n_chemical_formula_structural Yb4MnS7\n_chemical_formula_sum \"Yb4 Mn1 S7\"\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6544 0.4098 0.4220 1.0000\n Yb Yb2 1.0000 0.9821 0.1696 0.3882 1.0000\n Yb Yb3 1.0000 0.4037 0.4826 0.2237 1.0000\n Yb Yb4 1.0000 0.1127 0.1127 0.5693 1.0000\n Mn Mn1 1.0000 0.8852 0.8852 0.4208 1.0000\n S S1 1.0000 0.7416 0.7416 0.6419 1.0000\n S S2 1.0000 0.2639 0.2639 0.3536 1.0000\n S S3 1.0000 0.9726 0.9170 0.8652 1.0000\n S S4 1.0000 0.6604 0.6604 0.9479 1.0000\n S S5 1.0000 0.0374 0.0374 0.2219 1.0000\n S S6 1.0000 0.9621 0.9621 0.7856 1.0000\n S S7 1.0000 0.4933 0.4933 0.5015 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "935d1445-07f0-407a-8ae9-e01c9d90e585", "mp_id": "mp-32528", "action_prompt": "Rotate all surrounding atoms within 2.3185 angstrom of the center atom at index 44 by 156.4512 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3V3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V3(PO4)4\n_chemical_formula_sum 'Li6 V6 P8 O32'\n_cell_volume 632.9718\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6312 0.1583 0.1712 1\n Li Li1 1 0.3667 0.3476 0.0763 1\n Li Li2 1 0.8667 0.6524 0.9237 1\n Li Li3 1 0.1312 0.8417 0.8288 1\n Li Li4 1 0.8586 0.6386 0.4221 1\n Li Li5 1 0.3586 0.3614 0.5779 1\n V V6 1 0.6395 0.1428 0.6777 1\n V V7 1 0.5115 0.7415 0.3705 1\n V V8 1 0.1395 0.8572 0.3223 1\n V V9 1 0.4947 0.7364 0.8754 1\n V V10 1 0.9947 0.2636 0.1246 1\n V V11 1 0.0115 0.2585 0.6295 1\n P P12 1 0.1882 0.4504 0.8586 1\n P P13 1 0.3027 0.9502 0.6062 1\n P P14 1 0.6986 0.5481 0.6461 1\n P P15 1 0.6882 0.5496 0.1414 1\n P P16 1 0.3150 0.9486 0.0992 1\n P P17 1 0.8150 0.0514 0.9008 1\n P P18 1 0.1986 0.4519 0.3539 1\n P P19 1 0.8027 0.0498 0.3938 1\n O O20 1 0.1351 0.0031 0.1519 1\n O O21 1 0.1417 0.3184 0.4649 1\n O O22 1 0.8538 0.1929 0.7832 1\n O O23 1 0.4301 0.1007 0.0921 1\n O O24 1 0.8594 0.1931 0.2908 1\n O O25 1 0.5696 0.3986 0.1565 1\n O O26 1 0.3594 0.8069 0.7092 1\n O O27 1 0.4250 0.1048 0.5941 1\n O O28 1 0.6362 0.6928 0.0324 1\n O O29 1 0.6956 0.6445 0.2739 1\n O O30 1 0.8037 0.1303 0.5336 1\n O O31 1 0.0696 0.6014 0.8435 1\n O O32 1 0.1362 0.3072 0.9676 1\n O O33 1 0.8722 0.4856 0.6055 1\n O O34 1 0.6294 0.9865 0.3583 1\n O O35 1 0.5785 0.3868 0.6549 1\n O O36 1 0.1910 0.3648 0.2226 1\n O O37 1 0.6417 0.6816 0.5351 1\n O O38 1 0.3667 0.5051 0.8962 1\n O O39 1 0.3538 0.8071 0.2168 1\n O O40 1 0.8667 0.4949 0.1038 1\n O O41 1 0.3037 0.8697 0.4664 1\n O O42 1 0.8053 0.1441 0.0294 1\n O O43 1 0.1956 0.3554 0.7261 1\n O O44 1 0.6351 0.9969 0.8481 1\n O O45 1 0.6910 0.6352 0.7774 1\n O O46 1 0.3053 0.8559 0.9706 1\n O O47 1 0.0785 0.6132 0.3451 1\n O O48 1 0.9250 0.8952 0.4059 1\n O O49 1 0.9301 0.8993 0.9079 1\n O O50 1 0.1294 0.0135 0.6417 1\n O O51 1 0.3722 0.5144 0.3945 1\n", "output": "data_image0\n_chemical_formula_structural Li6V6P8O32\n_chemical_formula_sum \"Li6 V6 P8 O32\"\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6312 0.1583 0.1712 1.0000\n Li Li2 1.0000 0.3667 0.3475 0.0763 1.0000\n Li Li3 1.0000 0.8667 0.6524 0.9237 1.0000\n Li Li4 1.0000 0.1312 0.8417 0.8288 1.0000\n Li Li5 1.0000 0.8586 0.6386 0.4221 1.0000\n Li Li6 1.0000 0.3586 0.3614 0.5779 1.0000\n V V1 1.0000 0.3021 0.8105 0.6777 1.0000\n V V2 1.0000 0.5115 0.7415 0.3705 1.0000\n V V3 1.0000 0.1395 0.8572 0.3223 1.0000\n V V4 1.0000 0.6665 0.2899 0.8754 1.0000\n V V5 1.0000 0.9947 0.2636 0.1246 1.0000\n V V6 1.0000 0.0115 0.2585 0.6295 1.0000\n P P1 1.0000 0.1882 0.4504 0.8586 1.0000\n P P2 1.0000 0.3027 0.9502 0.6062 1.0000\n P P3 1.0000 0.6986 0.5481 0.6461 1.0000\n P P4 1.0000 0.6882 0.5496 0.1414 1.0000\n P P5 1.0000 0.3150 0.9486 0.0992 1.0000\n P P6 1.0000 0.1151 0.7776 0.9008 1.0000\n P P7 1.0000 0.1986 0.4519 0.3539 1.0000\n P P8 1.0000 0.8027 0.0498 0.3938 1.0000\n O O1 1.0000 0.1351 0.0031 0.1519 1.0000\n O O2 1.0000 0.1417 0.3184 0.4649 1.0000\n O O3 1.0000 0.8538 0.1929 0.7832 1.0000\n O O4 1.0000 0.4301 0.1007 0.0921 1.0000\n O O5 1.0000 0.8594 0.1931 0.2908 1.0000\n O O6 1.0000 0.5696 0.3986 0.1565 1.0000\n O O7 1.0000 0.3594 0.8069 0.7092 1.0000\n O O8 1.0000 0.4250 0.1048 0.5941 1.0000\n O O9 1.0000 0.6362 0.6928 0.0324 1.0000\n O O10 1.0000 0.6956 0.6445 0.2739 1.0000\n O O11 1.0000 0.8037 0.1303 0.5336 1.0000\n O O12 1.0000 0.0696 0.6014 0.8435 1.0000\n O O13 1.0000 0.1362 0.3072 0.9676 1.0000\n O O14 1.0000 0.8722 0.4856 0.6055 1.0000\n O O15 1.0000 0.6294 0.9865 0.3583 1.0000\n O O16 1.0000 0.5785 0.3868 0.6549 1.0000\n O O17 1.0000 0.1910 0.3648 0.2226 1.0000\n O O18 1.0000 0.6417 0.6816 0.5351 1.0000\n O O19 1.0000 0.3667 0.5051 0.8962 1.0000\n O O20 1.0000 0.3538 0.8071 0.2168 1.0000\n O O21 1.0000 0.8667 0.4949 0.1038 1.0000\n O O22 1.0000 0.3037 0.8697 0.4664 1.0000\n O O23 1.0000 0.8053 0.1441 0.0294 1.0000\n O O24 1.0000 0.1956 0.3554 0.7261 1.0000\n O O25 1.0000 0.6351 0.9969 0.8481 1.0000\n O O26 1.0000 0.6910 0.6352 0.7774 1.0000\n O O27 1.0000 0.3053 0.8559 0.9706 1.0000\n O O28 1.0000 0.0785 0.6132 0.3451 1.0000\n O O29 1.0000 0.9250 0.8952 0.4059 1.0000\n O O30 1.0000 0.9301 0.8993 0.9079 1.0000\n O O31 1.0000 0.1294 0.0135 0.6417 1.0000\n O O32 1.0000 0.3722 0.5144 0.3945 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0a4e902d-774f-42bb-9a2e-aff829134d66", "mp_id": "mp-3316", "action_prompt": "Rotate all surrounding atoms within 2.8803 angstrom of the center atom at index 5 by 139.7215 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaCeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCeO3\n_chemical_formula_sum 'Ba2 Ce2 O6'\n_cell_volume 172.2671\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.2592 0.7408 1\n Ba Ba1 1 0.2500 0.7408 0.2592 1\n Ce Ce2 1 0.0000 0.5000 0.0000 1\n Ce Ce3 1 0.5000 -0.0000 0.5000 1\n O O4 1 0.2047 0.2953 0.2953 1\n O O5 1 0.2953 0.7047 0.7047 1\n O O6 1 0.7953 0.7047 0.7047 1\n O O7 1 0.7047 0.2953 0.2953 1\n O O8 1 0.2500 0.1695 0.8305 1\n O O9 1 0.7500 0.8305 0.1695 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Ce2O6\n_chemical_formula_sum \"Ba2 Ce2 O6\"\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5010 0.1170 0.3811 1.0000\n Ba Ba2 1.0000 0.7773 0.9732 0.9721 1.0000\n Ce Ce1 1.0000 0.0823 0.3862 0.9491 1.0000\n Ce Ce2 1.0000 0.8145 0.5355 0.3355 1.0000\n O O1 1.0000 0.2047 0.2953 0.2953 1.0000\n O O2 1.0000 0.2953 0.7047 0.7047 1.0000\n O O3 1.0000 0.7953 0.7047 0.7047 1.0000\n O O4 1.0000 0.7047 0.2953 0.2953 1.0000\n O O5 1.0000 0.2500 0.1695 0.8305 1.0000\n O O6 1.0000 0.7500 0.8305 0.1695 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "85e2c070-672e-4336-9289-bfc5032b0eb8", "mp_id": "mp-33325", "action_prompt": "Rotate all surrounding atoms within 3.7576 angstrom of the center atom at index 13 by 120.1771 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg(FeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(FeO2)2\n_chemical_formula_sum 'Mg8 Fe16 O32'\n_cell_volume 622.1916\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8464 0.8464 0.9695 1\n Mg Mg1 1 0.3762 0.3762 0.8751 1\n Mg Mg2 1 0.5967 0.5967 0.7184 1\n Mg Mg3 1 0.1256 0.1256 0.6246 1\n Mg Mg4 1 0.8750 0.8750 0.3752 1\n Mg Mg5 1 0.9999 0.9999 0.5003 1\n Mg Mg6 1 0.6253 0.6253 0.1257 1\n Mg Mg7 1 0.7498 0.7498 0.2505 1\n Fe Fe8 1 0.3778 0.8665 0.8752 1\n Fe Fe9 1 0.2503 0.2503 0.7470 1\n Fe Fe10 1 0.8665 0.3778 0.8752 1\n Fe Fe11 1 0.3478 0.3478 0.4672 1\n Fe Fe12 1 0.1255 0.6218 0.6250 1\n Fe Fe13 1 0.9025 0.9025 0.7808 1\n Fe Fe14 1 0.0975 0.0975 0.2184 1\n Fe Fe15 1 0.6218 0.1255 0.6250 1\n Fe Fe16 1 0.8748 0.3748 0.3753 1\n Fe Fe17 1 0.6520 0.6520 0.5328 1\n Fe Fe18 1 0.3748 0.8748 0.3753 1\n Fe Fe19 1 0.1200 0.6270 0.1256 1\n Fe Fe20 1 0.6270 0.1200 0.1256 1\n Fe Fe21 1 0.4022 0.4022 0.2825 1\n Fe Fe22 1 0.5000 0.5000 0.9972 1\n Fe Fe23 1 0.1526 0.1526 0.0304 1\n O O24 1 0.6800 0.2154 0.9362 1\n O O25 1 0.5642 0.5642 0.8197 1\n O O26 1 0.2154 0.6800 0.9362 1\n O O27 1 0.6767 0.6767 0.9354 1\n O O28 1 0.0705 0.0705 0.8144 1\n O O29 1 0.4295 0.9677 0.6856 1\n O O30 1 0.5431 0.0685 0.8140 1\n O O31 1 0.3138 0.3138 0.5660 1\n O O32 1 0.9677 0.4295 0.6856 1\n O O33 1 0.1871 0.1871 0.9327 1\n O O34 1 0.4257 0.4257 0.6849 1\n O O35 1 0.0685 0.5431 0.8140 1\n O O36 1 0.1851 0.7049 0.4349 1\n O O37 1 0.8188 0.8188 0.5657 1\n O O38 1 0.2967 0.8143 0.5652 1\n O O39 1 0.0633 0.0633 0.3176 1\n O O40 1 0.7049 0.1851 0.4349 1\n O O41 1 0.9371 0.9371 0.6829 1\n O O42 1 0.1802 0.1802 0.4344 1\n O O43 1 0.8143 0.2967 0.5652 1\n O O44 1 0.5696 0.5696 0.3152 1\n O O45 1 0.9357 0.4524 0.1853 1\n O O46 1 0.0462 0.5647 0.3147 1\n O O47 1 0.8135 0.8135 0.0715 1\n O O48 1 0.4524 0.9357 0.1853 1\n O O49 1 0.6867 0.6867 0.4323 1\n O O50 1 0.9314 0.9314 0.1848 1\n O O51 1 0.5647 0.0462 0.3147 1\n O O52 1 0.3212 0.3212 0.0640 1\n O O53 1 0.7925 0.3188 0.0635 1\n O O54 1 0.4366 0.4366 0.1820 1\n O O55 1 0.3188 0.7925 0.0635 1\n", "output": "data_image0\n_chemical_formula_structural Mg8Fe16O32\n_chemical_formula_sum \"Mg8 Fe16 O32\"\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8463 0.8240 0.9695 1.0000\n Mg Mg2 1.0000 0.3792 0.8595 0.8751 1.0000\n Mg Mg3 1.0000 0.5987 0.5768 0.7184 1.0000\n Mg Mg4 1.0000 0.1307 0.6134 0.6246 1.0000\n Mg Mg5 1.0000 0.8750 0.8750 0.3752 1.0000\n Mg Mg6 1.0000 0.9999 0.9999 0.5004 1.0000\n Mg Mg7 1.0000 0.6253 0.6253 0.1257 1.0000\n Mg Mg8 1.0000 0.7498 0.7498 0.2505 1.0000\n Fe Fe1 1.0000 0.8685 0.3667 0.8752 1.0000\n Fe Fe2 1.0000 0.2543 0.2405 0.7470 1.0000\n Fe Fe3 1.0000 0.3788 0.3683 0.8752 1.0000\n Fe Fe4 1.0000 0.3478 0.3478 0.4672 1.0000\n Fe Fe5 1.0000 0.6259 0.1163 0.6250 1.0000\n Fe Fe6 1.0000 0.9025 0.9025 0.7808 1.0000\n Fe Fe7 1.0000 0.0975 0.0975 0.2184 1.0000\n Fe Fe8 1.0000 0.1286 0.1179 0.6250 1.0000\n Fe Fe9 1.0000 0.8748 0.3748 0.3753 1.0000\n Fe Fe10 1.0000 0.6520 0.6520 0.5328 1.0000\n Fe Fe11 1.0000 0.3748 0.8748 0.3753 1.0000\n Fe Fe12 1.0000 0.1200 0.6270 0.1256 1.0000\n Fe Fe13 1.0000 0.6270 0.1200 0.1256 1.0000\n Fe Fe14 1.0000 0.4022 0.4022 0.2825 1.0000\n Fe Fe15 1.0000 0.5000 0.5000 0.9972 1.0000\n Fe Fe16 1.0000 0.1526 0.1526 0.0304 1.0000\n O O1 1.0000 0.2174 0.6555 0.9362 1.0000\n O O2 1.0000 0.5661 0.5395 0.8197 1.0000\n O O3 1.0000 0.6829 0.6540 0.9362 1.0000\n O O4 1.0000 0.6777 0.1977 0.9354 1.0000\n O O5 1.0000 0.0755 0.5319 0.8144 1.0000\n O O6 1.0000 0.9697 0.4053 0.6856 1.0000\n O O7 1.0000 0.0716 0.0626 0.8140 1.0000\n O O8 1.0000 0.3138 0.3138 0.5660 1.0000\n O O9 1.0000 0.4304 0.4071 0.6856 1.0000\n O O10 1.0000 0.1871 0.1871 0.9327 1.0000\n O O11 1.0000 0.4288 0.9525 0.6849 1.0000\n O O12 1.0000 0.5472 0.0611 0.8140 1.0000\n O O13 1.0000 0.1851 0.7049 0.4349 1.0000\n O O14 1.0000 0.8188 0.8188 0.5657 1.0000\n O O15 1.0000 0.2967 0.8143 0.5652 1.0000\n O O16 1.0000 0.0633 0.0633 0.3176 1.0000\n O O17 1.0000 0.7049 0.1851 0.4349 1.0000\n O O18 1.0000 0.9371 0.9321 0.6829 1.0000\n O O19 1.0000 0.1802 0.1802 0.4344 1.0000\n O O20 1.0000 0.8143 0.2967 0.5652 1.0000\n O O21 1.0000 0.5696 0.5696 0.3152 1.0000\n O O22 1.0000 0.9357 0.4524 0.1853 1.0000\n O O23 1.0000 0.0462 0.5647 0.3147 1.0000\n O O24 1.0000 0.8135 0.8135 0.0715 1.0000\n O O25 1.0000 0.4524 0.9357 0.1853 1.0000\n O O26 1.0000 0.6867 0.6867 0.4323 1.0000\n O O27 1.0000 0.9314 0.9314 0.1848 1.0000\n O O28 1.0000 0.5647 0.0462 0.3147 1.0000\n O O29 1.0000 0.3212 0.3212 0.0640 1.0000\n O O30 1.0000 0.7925 0.3188 0.0635 1.0000\n O O31 1.0000 0.4366 0.4366 0.1820 1.0000\n O O32 1.0000 0.3188 0.7925 0.0635 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "aa7be0a3-705e-42af-811c-ffa8b744cb7e", "mp_id": "mp-34185", "action_prompt": "Rotate all surrounding atoms within 3.7260 angstrom of the center atom at index 10 by 141.1320 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca(PrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(PrS2)2\n_chemical_formula_sum 'Ca2 Pr4 S8'\n_cell_volume 321.2857\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 -0.0000 -0.0000 1\n Ca Ca1 1 0.7500 0.2500 0.5000 1\n Pr Pr2 1 0.3750 0.7542 0.8792 1\n Pr Pr3 1 0.2458 0.1250 0.6208 1\n Pr Pr4 1 0.8750 0.4958 0.1208 1\n Pr Pr5 1 0.5042 0.6250 0.3792 1\n S S6 1 0.4842 0.2313 0.1068 1\n S S7 1 0.6256 0.0187 0.7529 1\n S S8 1 0.7687 0.8756 0.2529 1\n S S9 1 0.1273 0.3744 0.3932 1\n S S10 1 0.2658 0.8727 0.2471 1\n S S11 1 0.6227 0.5158 0.7471 1\n S S12 1 0.1244 0.3773 0.8932 1\n S S13 1 0.9813 0.7342 0.6068 1\n", "output": "data_image0\n_chemical_formula_structural Ca2Pr4S8\n_chemical_formula_sum \"Ca2 Pr4 S8\"\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7195 0.4002 0.0000 1.0000\n Ca Ca2 1.0000 0.6886 0.9822 0.5000 1.0000\n Pr Pr1 1.0000 0.9865 0.4838 0.8792 1.0000\n Pr Pr2 1.0000 0.1893 0.8523 0.6208 1.0000\n Pr Pr3 1.0000 0.0331 0.5681 0.1208 1.0000\n Pr Pr4 1.0000 0.4433 0.3653 0.3792 1.0000\n S S1 1.0000 0.4128 0.5626 0.1068 1.0000\n S S2 1.0000 0.1935 0.2981 0.7529 1.0000\n S S3 1.0000 0.7687 0.8756 0.2529 1.0000\n S S4 1.0000 0.1273 0.3744 0.3932 1.0000\n S S5 1.0000 0.2658 0.8727 0.2471 1.0000\n S S6 1.0000 0.6227 0.5158 0.7471 1.0000\n S S7 1.0000 0.3931 0.7019 0.8932 1.0000\n S S8 1.0000 0.9813 0.7342 0.6068 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "36f371a3-cc70-4723-8ca8-c5d8184a3a61", "mp_id": "mp-3538", "action_prompt": "Rotate all surrounding atoms within 3.6055 angstrom of the center atom at index 60 by 241.7552 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3TeO6\n_chemical_formula_sum 'Hg24 Te8 O48'\n_cell_volume 1243.7122\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1678 0.8309 0.7480 1\n Hg Hg1 1 0.9171 0.6691 0.8370 1\n Hg Hg2 1 0.3321 0.0801 0.6630 1\n Hg Hg3 1 0.4199 0.7520 0.5829 1\n Hg Hg4 1 0.7520 0.5829 0.4199 1\n Hg Hg5 1 0.7480 0.1679 0.8309 1\n Hg Hg6 1 0.6691 0.8370 0.9171 1\n Hg Hg7 1 0.6630 0.3321 0.0801 1\n Hg Hg8 1 0.8309 0.7480 0.1679 1\n Hg Hg9 1 0.8370 0.9171 0.6691 1\n Hg Hg10 1 0.0801 0.6630 0.3321 1\n Hg Hg11 1 0.5829 0.4199 0.7520 1\n Hg Hg12 1 0.8321 0.1691 0.2520 1\n Hg Hg13 1 0.0829 0.3309 0.1630 1\n Hg Hg14 1 0.6679 0.9199 0.3370 1\n Hg Hg15 1 0.5801 0.2480 0.4171 1\n Hg Hg16 1 0.2480 0.4171 0.5802 1\n Hg Hg17 1 0.2520 0.8321 0.1691 1\n Hg Hg18 1 0.3309 0.1630 0.0829 1\n Hg Hg19 1 0.3370 0.6679 0.9199 1\n Hg Hg20 1 0.1691 0.2520 0.8321 1\n Hg Hg21 1 0.1630 0.0829 0.3309 1\n Hg Hg22 1 0.9199 0.3370 0.6678 1\n Hg Hg23 1 0.4171 0.5801 0.2480 1\n Te Te24 1 0.5000 -0.0000 0.9999 1\n Te Te25 1 1.0000 0.0000 0.5000 1\n Te Te26 1 0.0001 0.5000 -0.0000 1\n Te Te27 1 0.5000 0.5000 0.5000 1\n Te Te28 1 0.5000 0.0000 0.5000 1\n Te Te29 1 -0.0000 -0.0000 0.0000 1\n Te Te30 1 1.0000 0.5000 0.5000 1\n Te Te31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.4896 0.8512 0.8519 1\n O O33 1 0.0009 0.6488 0.1385 1\n O O34 1 0.0104 0.8623 0.3615 1\n O O35 1 0.6377 0.6480 0.4992 1\n O O36 1 0.6480 0.4992 0.6377 1\n O O37 1 0.8520 0.4896 0.8511 1\n O O38 1 0.6488 0.1385 0.0008 1\n O O39 1 0.3615 0.0104 0.8623 1\n O O40 1 0.8511 0.8520 0.4896 1\n O O41 1 0.1385 0.0008 0.6488 1\n O O42 1 0.8624 0.3615 0.0104 1\n O O43 1 0.4992 0.6377 0.6480 1\n O O44 1 0.5104 0.1489 0.1480 1\n O O45 1 0.9993 0.3511 0.8615 1\n O O46 1 0.9896 0.1377 0.6385 1\n O O47 1 0.3623 0.3520 0.5008 1\n O O48 1 0.3520 0.5008 0.3623 1\n O O49 1 0.1481 0.5103 0.1488 1\n O O50 1 0.3511 0.8615 0.9992 1\n O O51 1 0.5009 0.6489 0.1381 1\n O O52 1 0.6385 0.9896 0.1376 1\n O O53 1 0.8615 0.9992 0.3511 1\n O O54 1 0.1378 0.6385 0.9896 1\n O O55 1 0.5008 0.3623 0.3520 1\n O O56 1 0.1381 0.5009 0.6489 1\n O O57 1 0.1480 0.9991 0.1372 1\n O O58 1 0.3619 0.0108 0.3628 1\n O O59 1 0.4892 0.8511 0.3520 1\n O O60 1 0.8511 0.3520 0.4892 1\n O O61 1 0.6489 0.1381 0.5009 1\n O O62 1 0.9991 0.1372 0.1480 1\n O O63 1 0.3628 0.3619 0.0108 1\n O O64 1 0.6480 0.5108 0.1489 1\n O O65 1 0.9892 0.6372 0.6381 1\n O O66 1 0.8628 0.8520 0.0009 1\n O O67 1 0.4991 0.3511 0.8619 1\n O O68 1 0.6372 0.6381 0.9892 1\n O O69 1 0.0009 0.8628 0.8520 1\n O O70 1 0.3511 0.8619 0.4991 1\n O O71 1 0.1489 0.6480 0.5108 1\n O O72 1 0.5108 0.1489 0.6480 1\n O O73 1 0.6381 0.9892 0.6372 1\n O O74 1 0.8520 0.0009 0.8628 1\n O O75 1 0.8619 0.4991 0.3511 1\n O O76 1 0.3520 0.4892 0.8511 1\n O O77 1 0.0108 0.3628 0.3619 1\n O O78 1 0.1372 0.1480 0.9991 1\n O O79 1 0.1488 0.1480 0.5104 1\n", "output": "data_image0\n_chemical_formula_structural Hg24Te8O48\n_chemical_formula_sum \"Hg24 Te8 O48\"\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1678 0.8309 0.7480 1.0000\n Hg Hg2 1.0000 0.9171 0.6691 0.8370 1.0000\n Hg Hg3 1.0000 0.3321 0.0801 0.6630 1.0000\n Hg Hg4 1.0000 0.4199 0.7520 0.5829 1.0000\n Hg Hg5 1.0000 0.1151 0.3346 0.4199 1.0000\n Hg Hg6 1.0000 0.7480 0.1679 0.8309 1.0000\n Hg Hg7 1.0000 0.6691 0.8370 0.9171 1.0000\n Hg Hg8 1.0000 0.6630 0.3321 0.0801 1.0000\n Hg Hg9 1.0000 0.8309 0.7480 0.1679 1.0000\n Hg Hg10 1.0000 0.8370 0.9171 0.6691 1.0000\n Hg Hg11 1.0000 0.0801 0.6630 0.3321 1.0000\n Hg Hg12 1.0000 0.5829 0.4199 0.7520 1.0000\n Hg Hg13 1.0000 0.5942 0.1507 0.2520 1.0000\n Hg Hg14 1.0000 0.0829 0.3309 0.1630 1.0000\n Hg Hg15 1.0000 0.6679 0.9199 0.3370 1.0000\n Hg Hg16 1.0000 0.9359 0.5464 0.4171 1.0000\n Hg Hg17 1.0000 0.2480 0.4171 0.5802 1.0000\n Hg Hg18 1.0000 0.2520 0.8321 0.1691 1.0000\n Hg Hg19 1.0000 0.3309 0.1630 0.0829 1.0000\n Hg Hg20 1.0000 0.3370 0.6679 0.9199 1.0000\n Hg Hg21 1.0000 0.1691 0.2520 0.8321 1.0000\n Hg Hg22 1.0000 0.1630 0.0829 0.3309 1.0000\n Hg Hg23 1.0000 0.8590 0.4774 0.6678 1.0000\n Hg Hg24 1.0000 0.4171 0.5801 0.2480 1.0000\n Te Te1 1.0000 0.5000 1.0000 0.9999 1.0000\n Te Te2 1.0000 1.0000 0.0000 0.5000 1.0000\n Te Te3 1.0000 0.0001 0.5000 1.0000 1.0000\n Te Te4 1.0000 0.5000 0.5000 0.5000 1.0000\n Te Te5 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te6 1.0000 1.0000 1.0000 0.0000 1.0000\n Te Te7 1.0000 0.8771 0.2003 0.5000 1.0000\n Te Te8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4896 0.8512 0.8519 1.0000\n O O2 1.0000 0.0009 0.6488 0.1385 1.0000\n O O3 1.0000 0.0104 0.8623 0.3615 1.0000\n O O4 1.0000 0.6377 0.6480 0.4992 1.0000\n O O5 1.0000 0.6480 0.4992 0.6377 1.0000\n O O6 1.0000 0.8520 0.4896 0.8511 1.0000\n O O7 1.0000 0.6488 0.1385 0.0008 1.0000\n O O8 1.0000 0.3615 0.0104 0.8623 1.0000\n O O9 1.0000 0.8511 0.8520 0.4896 1.0000\n O O10 1.0000 0.1385 0.0008 0.6488 1.0000\n O O11 1.0000 0.8624 0.3615 0.0104 1.0000\n O O12 1.0000 0.4992 0.6377 0.6480 1.0000\n O O13 1.0000 0.5104 0.1489 0.1480 1.0000\n O O14 1.0000 0.9993 0.3511 0.8615 1.0000\n O O15 1.0000 0.9896 0.1377 0.6385 1.0000\n O O16 1.0000 0.3623 0.3520 0.5008 1.0000\n O O17 1.0000 0.3520 0.5008 0.3623 1.0000\n O O18 1.0000 0.1481 0.5103 0.1488 1.0000\n O O19 1.0000 0.3511 0.8615 0.9992 1.0000\n O O20 1.0000 0.5009 0.6489 0.1381 1.0000\n O O21 1.0000 0.6385 0.9896 0.1376 1.0000\n O O22 1.0000 0.8615 0.9992 0.3511 1.0000\n O O23 1.0000 0.1378 0.6385 0.9896 1.0000\n O O24 1.0000 0.5008 0.3623 0.3520 1.0000\n O O25 1.0000 0.6176 0.1615 0.6489 1.0000\n O O26 1.0000 0.1480 0.9991 0.1372 1.0000\n O O27 1.0000 0.3619 0.0108 0.3628 1.0000\n O O28 1.0000 0.4892 0.8511 0.3520 1.0000\n O O29 1.0000 0.8511 0.3520 0.4892 1.0000\n O O30 1.0000 0.8148 0.5878 0.5009 1.0000\n O O31 1.0000 0.9991 0.1372 0.1480 1.0000\n O O32 1.0000 0.3628 0.3619 0.0108 1.0000\n O O33 1.0000 0.6480 0.5108 0.1489 1.0000\n O O34 1.0000 0.0725 0.3329 0.6381 1.0000\n O O35 1.0000 0.8628 0.8520 0.0009 1.0000\n O O36 1.0000 0.4991 0.3511 0.8619 1.0000\n O O37 1.0000 0.6372 0.6381 0.9892 1.0000\n O O38 1.0000 0.0009 0.8628 0.8520 1.0000\n O O39 1.0000 0.3511 0.8619 0.4991 1.0000\n O O40 1.0000 0.1489 0.6480 0.5108 1.0000\n O O41 1.0000 0.5108 0.1489 0.6480 1.0000\n O O42 1.0000 0.6381 0.9892 0.6372 1.0000\n O O43 1.0000 0.8520 0.0009 0.8628 1.0000\n O O44 1.0000 0.9214 0.1733 0.3511 1.0000\n O O45 1.0000 0.3520 0.4892 0.8511 1.0000\n O O46 1.0000 0.4664 0.0020 0.3619 1.0000\n O O47 1.0000 0.1372 0.1480 0.9991 1.0000\n O O48 1.0000 0.1488 0.1480 0.5104 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "46ba68aa-a829-42b0-a107-ec47dcbac6dd", "mp_id": "mp-36310", "action_prompt": "Rotate all surrounding atoms within 3.8249 angstrom of the center atom at index 12 by 134.9380 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Al2CrS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2CrS4\n_chemical_formula_sum 'Al4 Cr2 S8'\n_cell_volume 254.9484\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8810 0.1310 0.7500 1\n Al Al1 1 0.1190 0.8690 0.2500 1\n Al Al2 1 0.0000 0.5000 0.5000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.5000 0.0000 0.0000 1\n S S6 1 0.2551 0.7413 0.5138 1\n S S7 1 0.7275 0.7413 0.9862 1\n S S8 1 0.2568 0.2715 0.5147 1\n S S9 1 0.2568 0.7421 0.9853 1\n S S10 1 0.7432 0.2579 0.0147 1\n S S11 1 0.7432 0.7285 0.4853 1\n S S12 1 0.2725 0.2587 0.0138 1\n S S13 1 0.7449 0.2587 0.4862 1\n", "output": "data_image0\n_chemical_formula_structural Al4Cr2S8\n_chemical_formula_sum \"Al4 Cr2 S8\"\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5161 0.9741 0.9963 1.0000\n Al Al2 1.0000 0.1190 0.8690 0.2500 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.3882 0.9549 0.7754 1.0000\n Cr Cr1 1.0000 0.0972 0.3353 0.6768 1.0000\n Cr Cr2 1.0000 0.6366 0.5626 0.2751 1.0000\n S S1 1.0000 0.7244 0.0525 0.4330 1.0000\n S S2 1.0000 0.7275 0.7413 0.9862 1.0000\n S S3 1.0000 0.9590 0.6243 0.9023 1.0000\n S S4 1.0000 0.4514 0.4103 0.3392 1.0000\n S S5 1.0000 0.7431 0.2604 0.0145 1.0000\n S S6 1.0000 0.2354 0.0464 0.4514 1.0000\n S S7 1.0000 0.2725 0.2587 0.0138 1.0000\n S S8 1.0000 0.4700 0.6181 0.9207 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "114d24ca-5511-4ea9-982b-348d40d44740", "mp_id": "mp-36484", "action_prompt": "Rotate all surrounding atoms within 2.8187 angstrom of the center atom at index 36 by 255.3196 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V8Ni2O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V8Ni2O15\n_chemical_formula_sum 'V16 Ni4 O30'\n_cell_volume 523.3897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4934 0.9910 0.9284 1\n V V1 1 0.2230 0.6993 0.9718 1\n V V2 1 0.8104 0.3139 0.1695 1\n V V3 1 0.7770 0.3007 0.0282 1\n V V4 1 0.6861 0.1896 0.3305 1\n V V5 1 0.5066 0.0090 0.0717 1\n V V6 1 0.3931 0.8859 0.2307 1\n V V7 1 0.3007 0.7770 0.5282 1\n V V8 1 0.1141 0.6069 0.2693 1\n V V9 1 0.0090 0.5066 0.5716 1\n V V10 1 0.9910 0.4934 0.4284 1\n V V11 1 0.8859 0.3931 0.7307 1\n V V12 1 0.6993 0.2230 0.4718 1\n V V13 1 0.6069 0.1141 0.7693 1\n V V14 1 0.3139 0.8104 0.6695 1\n V V15 1 0.1896 0.6861 0.8305 1\n Ni Ni16 1 0.0879 0.5994 0.1304 1\n Ni Ni17 1 0.4006 0.9121 0.3696 1\n Ni Ni18 1 0.5994 0.0879 0.6304 1\n Ni Ni19 1 0.9121 0.4006 0.8696 1\n O O20 1 0.7775 0.9666 0.9885 1\n O O21 1 0.3380 0.4581 0.0482 1\n O O22 1 0.2398 0.4312 0.9115 1\n O O23 1 0.7602 0.5688 0.0885 1\n O O24 1 0.6620 0.5419 0.9518 1\n O O25 1 0.3775 0.5702 0.1904 1\n O O26 1 0.2225 0.0334 0.0115 1\n O O27 1 0.9441 0.0559 0.2500 1\n O O28 1 0.8227 0.0404 0.1084 1\n O O29 1 0.3623 0.1704 0.2853 1\n O O30 1 0.2586 0.1293 0.1518 1\n O O31 1 0.9596 0.1773 0.3916 1\n O O32 1 0.8296 0.6377 0.2147 1\n O O33 1 0.5419 0.6620 0.4518 1\n O O34 1 0.4298 0.6225 0.3096 1\n O O35 1 0.9666 0.7775 0.4885 1\n O O36 1 0.8707 0.7414 0.3482 1\n O O37 1 0.5688 0.7602 0.5885 1\n O O38 1 0.4312 0.2398 0.4115 1\n O O39 1 0.1293 0.2586 0.6518 1\n O O40 1 0.0334 0.2225 0.5115 1\n O O41 1 0.5702 0.3775 0.6904 1\n O O42 1 0.4581 0.3380 0.5482 1\n O O43 1 0.1704 0.3623 0.7853 1\n O O44 1 0.0404 0.8227 0.6084 1\n O O45 1 0.7414 0.8707 0.8482 1\n O O46 1 0.6377 0.8296 0.7147 1\n O O47 1 0.1773 0.9596 0.8916 1\n O O48 1 0.0559 0.9441 0.7500 1\n O O49 1 0.6225 0.4298 0.8096 1\n", "output": "data_image0\n_chemical_formula_structural V16Ni4O30\n_chemical_formula_sum \"V16 Ni4 O30\"\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.4934 0.9910 0.9284 1.0000\n V V2 1.0000 0.2230 0.6993 0.9718 1.0000\n V V3 1.0000 0.8104 0.3139 0.1695 1.0000\n V V4 1.0000 0.7770 0.3007 0.0282 1.0000\n V V5 1.0000 0.3111 0.7839 0.4683 1.0000\n V V6 1.0000 0.5066 0.0090 0.0717 1.0000\n V V7 1.0000 0.3931 0.8859 0.2307 1.0000\n V V8 1.0000 0.3007 0.7770 0.5282 1.0000\n V V9 1.0000 0.1911 0.4167 0.3988 1.0000\n V V10 1.0000 0.0090 0.5066 0.5716 1.0000\n V V11 1.0000 0.6236 0.1562 0.3770 1.0000\n V V12 1.0000 0.8859 0.3931 0.7307 1.0000\n V V13 1.0000 0.6993 0.2230 0.4718 1.0000\n V V14 1.0000 0.6069 0.1141 0.7693 1.0000\n V V15 1.0000 0.3139 0.8104 0.6695 1.0000\n V V16 1.0000 0.1896 0.6861 0.8305 1.0000\n Ni Ni1 1.0000 0.0879 0.5994 0.1304 1.0000\n Ni Ni2 1.0000 0.4806 0.7999 0.3064 1.0000\n Ni Ni3 1.0000 0.5994 0.0879 0.6304 1.0000\n Ni Ni4 1.0000 0.9121 0.4006 0.8696 1.0000\n O O1 1.0000 0.7775 0.9666 0.9885 1.0000\n O O2 1.0000 0.3380 0.4581 0.0482 1.0000\n O O3 1.0000 0.2398 0.4312 0.9115 1.0000\n O O4 1.0000 0.7602 0.5688 0.0885 1.0000\n O O5 1.0000 0.6620 0.5419 0.9518 1.0000\n O O6 1.0000 0.3775 0.5702 0.1904 1.0000\n O O7 1.0000 0.2225 0.0334 0.0115 1.0000\n O O8 1.0000 0.6504 0.4517 0.5193 1.0000\n O O9 1.0000 0.8227 0.0404 0.1084 1.0000\n O O10 1.0000 0.0749 0.5851 0.4853 1.0000\n O O11 1.0000 0.2586 0.1293 0.1518 1.0000\n O O12 1.0000 0.9596 0.1773 0.3916 1.0000\n O O13 1.0000 0.8296 0.6377 0.2147 1.0000\n O O14 1.0000 0.5419 0.6620 0.4518 1.0000\n O O15 1.0000 0.4298 0.6225 0.3096 1.0000\n O O16 1.0000 0.9666 0.7775 0.4885 1.0000\n O O17 1.0000 0.8707 0.7414 0.3482 1.0000\n O O18 1.0000 0.5688 0.7602 0.5885 1.0000\n O O19 1.0000 0.9111 0.1367 0.4347 1.0000\n O O20 1.0000 0.1293 0.2586 0.6518 1.0000\n O O21 1.0000 0.0334 0.2225 0.5115 1.0000\n O O22 1.0000 0.5702 0.3775 0.6904 1.0000\n O O23 1.0000 0.4581 0.3380 0.5482 1.0000\n O O24 1.0000 0.1704 0.3623 0.7853 1.0000\n O O25 1.0000 0.0404 0.8227 0.6084 1.0000\n O O26 1.0000 0.7414 0.8707 0.8482 1.0000\n O O27 1.0000 0.6377 0.8297 0.7147 1.0000\n O O28 1.0000 0.1773 0.9596 0.8916 1.0000\n O O29 1.0000 0.0559 0.9441 0.7500 1.0000\n O O30 1.0000 0.6225 0.4298 0.8096 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1ba4ecd0-9128-42dc-a08a-dc79e934d6f1", "mp_id": "mp-4419", "action_prompt": "Rotate all surrounding atoms within 2.9730 angstrom of the center atom at index 8 by 300.5009 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 124.8139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.5000 0.0000 0.5000 1\n Nb Nb2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.8011 0.6989 0.0000 1\n O O5 1 0.6989 0.1989 0.0000 1\n O O6 1 0.3011 0.8011 0.0000 1\n O O7 1 0.1989 0.3011 0.0000 1\n O O8 1 0.0000 0.0000 0.5000 1\n O O9 1 0.5000 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Na2Nb2O6\n_chemical_formula_sum \"Na2 Nb2 O6\"\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.2538 0.9024 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.6894 0.2462 1.0000\n O O1 1.0000 0.8011 0.0442 0.4109 1.0000\n O O2 1.0000 0.6989 0.7904 0.0085 1.0000\n O O3 1.0000 0.3011 0.0960 0.2887 1.0000\n O O4 1.0000 0.1989 0.8423 0.8864 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dd993294-9467-4179-9ad7-54b8d585cb87", "mp_id": "mp-4421", "action_prompt": "Rotate all surrounding atoms within 2.6221 angstrom of the center atom at index 8 by 183.4009 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LaTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTaO4\n_chemical_formula_sum 'La4 Ta4 O16'\n_cell_volume 327.6511\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2275 0.3456 0.9021 1\n La La1 1 0.7275 0.6544 0.5979 1\n La La2 1 0.7725 0.6544 0.0979 1\n La La3 1 0.2725 0.3456 0.4021 1\n Ta Ta4 1 0.7339 0.1667 0.6964 1\n Ta Ta5 1 0.2339 0.8333 0.8036 1\n Ta Ta6 1 0.2661 0.8333 0.3036 1\n Ta Ta7 1 0.7661 0.1667 0.1964 1\n O O8 1 0.5100 0.3352 0.1359 1\n O O9 1 0.0100 0.6648 0.3641 1\n O O10 1 0.4900 0.6648 0.8641 1\n O O11 1 0.9900 0.3352 0.6359 1\n O O12 1 0.9837 0.3818 0.1685 1\n O O13 1 0.4837 0.6182 0.3315 1\n O O14 1 0.0163 0.6182 0.8315 1\n O O15 1 0.5163 0.3818 0.6685 1\n O O16 1 0.8366 0.1674 0.9474 1\n O O17 1 0.3366 0.8326 0.5526 1\n O O18 1 0.1634 0.8326 0.0526 1\n O O19 1 0.6634 0.1674 0.4474 1\n O O20 1 0.4167 0.0532 0.7913 1\n O O21 1 0.9167 0.9468 0.7087 1\n O O22 1 0.5833 0.9468 0.2087 1\n O O23 1 0.0833 0.0532 0.2913 1\n", "output": "data_image0\n_chemical_formula_structural La4Ta4O16\n_chemical_formula_sum \"La4 Ta4 O16\"\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7295 0.6513 0.3589 1.0000\n La La2 1.0000 0.7275 0.6544 0.5979 1.0000\n La La3 1.0000 0.7725 0.6544 0.0979 1.0000\n La La4 1.0000 0.7255 0.4530 0.8599 1.0000\n Ta Ta1 1.0000 0.7339 0.1667 0.6964 1.0000\n Ta Ta2 1.0000 0.2339 0.8333 0.8036 1.0000\n Ta Ta3 1.0000 0.2661 0.8333 0.3036 1.0000\n Ta Ta4 1.0000 0.2495 0.1885 0.0865 1.0000\n O O1 1.0000 0.5100 0.3352 0.1359 1.0000\n O O2 1.0000 0.0100 0.6648 0.3641 1.0000\n O O3 1.0000 0.4900 0.6648 0.8641 1.0000\n O O4 1.0000 0.9900 0.3352 0.6359 1.0000\n O O5 1.0000 0.9837 0.3818 0.1685 1.0000\n O O6 1.0000 0.4837 0.6182 0.3315 1.0000\n O O7 1.0000 0.0163 0.6182 0.8315 1.0000\n O O8 1.0000 0.5163 0.3818 0.6685 1.0000\n O O9 1.0000 0.8366 0.1674 0.9474 1.0000\n O O10 1.0000 0.3366 0.8326 0.5526 1.0000\n O O11 1.0000 0.1634 0.8326 0.0526 1.0000\n O O12 1.0000 0.6634 0.1674 0.4474 1.0000\n O O13 1.0000 0.4167 0.0532 0.7913 1.0000\n O O14 1.0000 0.9167 0.9468 0.7087 1.0000\n O O15 1.0000 0.5833 0.9468 0.2087 1.0000\n O O16 1.0000 0.0833 0.0532 0.2913 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "25c45a8a-ba71-49d4-85a4-2895bacfccd9", "mp_id": "mp-504149", "action_prompt": "Rotate all surrounding atoms within 3.7802 angstrom of the center atom at index 21 by 203.7986 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe12 P12 O48'\n_cell_volume 1227.6156\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7927 0.8438 0.5946 1\n Fe Fe1 1 0.7094 0.4748 0.4230 1\n Fe Fe2 1 0.2906 0.5252 0.5770 1\n Fe Fe3 1 0.7073 0.8438 0.0946 1\n Fe Fe4 1 0.2886 0.8152 0.7614 1\n Fe Fe5 1 0.7114 0.1848 0.2386 1\n Fe Fe6 1 0.2114 0.8152 0.2614 1\n Fe Fe7 1 0.2073 0.1562 0.4054 1\n Fe Fe8 1 0.7886 0.1848 0.7386 1\n Fe Fe9 1 0.7906 0.4748 0.9230 1\n Fe Fe10 1 0.2927 0.1562 0.9054 1\n Fe Fe11 1 0.2094 0.5252 0.0770 1\n P P12 1 0.3281 0.8405 0.0906 1\n P P13 1 0.6660 0.8187 0.7649 1\n P P14 1 0.8281 0.1595 0.4094 1\n P P15 1 0.8304 0.5256 0.0808 1\n P P16 1 0.3340 0.1813 0.2351 1\n P P17 1 0.3304 0.4744 0.4192 1\n P P18 1 0.1696 0.4744 0.9192 1\n P P19 1 0.6719 0.1595 0.9094 1\n P P20 1 0.1719 0.8405 0.5906 1\n P P21 1 0.6696 0.5256 0.5808 1\n P P22 1 0.1660 0.1813 0.7351 1\n P P23 1 0.8340 0.8187 0.2649 1\n O O24 1 0.1645 0.1209 0.8309 1\n O O25 1 0.4984 0.3999 0.4431 1\n O O26 1 0.7377 0.9571 0.7798 1\n O O27 1 0.1588 0.6650 0.8518 1\n O O28 1 0.5029 0.2195 0.1995 1\n O O29 1 0.9971 0.2195 0.6995 1\n O O30 1 0.0054 0.8824 0.6096 1\n O O31 1 0.2341 0.3441 0.1883 1\n O O32 1 0.7341 0.6559 0.3117 1\n O O33 1 0.6588 0.3350 0.6482 1\n O O34 1 0.2484 0.0026 0.0201 1\n O O35 1 0.9946 0.1176 0.3905 1\n O O36 1 0.7373 0.6197 0.1176 1\n O O37 1 0.5016 0.6001 0.5569 1\n O O38 1 0.5054 0.1176 0.8904 1\n O O39 1 0.2435 0.4537 0.4984 1\n O O40 1 0.6645 0.8791 0.6691 1\n O O41 1 0.3412 0.6650 0.3518 1\n O O42 1 0.7623 0.9571 0.2798 1\n O O43 1 0.2270 0.7696 0.1715 1\n O O44 1 0.8412 0.3350 0.1482 1\n O O45 1 0.0016 0.3999 0.9431 1\n O O46 1 0.2623 0.0429 0.2202 1\n O O47 1 0.7270 0.2304 0.3285 1\n O O48 1 0.2516 0.0026 0.5201 1\n O O49 1 0.8400 0.2939 0.4375 1\n O O50 1 0.8355 0.8791 0.1691 1\n O O51 1 0.2565 0.4537 0.9984 1\n O O52 1 0.2373 0.3803 0.3824 1\n O O53 1 0.2730 0.7696 0.6715 1\n O O54 1 0.7484 0.9974 0.4799 1\n O O55 1 0.0029 0.7805 0.3005 1\n O O56 1 0.7565 0.5463 0.5016 1\n O O57 1 0.1600 0.7061 0.5625 1\n O O58 1 0.2659 0.3441 0.6883 1\n O O59 1 0.7627 0.6197 0.6176 1\n O O60 1 0.2377 0.0429 0.7202 1\n O O61 1 0.7516 0.9974 0.9799 1\n O O62 1 0.7659 0.6559 0.8117 1\n O O63 1 0.4946 0.8824 0.1095 1\n O O64 1 0.6600 0.2939 0.9375 1\n O O65 1 0.3355 0.1209 0.3309 1\n O O66 1 0.2627 0.3803 0.8824 1\n O O67 1 0.7730 0.2304 0.8285 1\n O O68 1 0.4971 0.7805 0.8005 1\n O O69 1 0.9984 0.6001 0.0569 1\n O O70 1 0.7435 0.5463 0.0016 1\n O O71 1 0.3400 0.7061 0.0625 1\n", "output": "data_image0\n_chemical_formula_structural Fe12P12O48\n_chemical_formula_sum \"Fe12 P12 O48\"\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5467 0.8435 0.5949 1.0000\n Fe Fe2 1.0000 0.7517 0.1644 0.7338 1.0000\n Fe Fe3 1.0000 0.0192 0.6001 0.5020 1.0000\n Fe Fe4 1.0000 0.7073 0.8438 0.0946 1.0000\n Fe Fe5 1.0000 0.2886 0.8152 0.7614 1.0000\n Fe Fe6 1.0000 0.7114 0.1848 0.2386 1.0000\n Fe Fe7 1.0000 0.2114 0.8152 0.2614 1.0000\n Fe Fe8 1.0000 0.2073 0.1562 0.4054 1.0000\n Fe Fe9 1.0000 0.4423 0.4609 0.4622 1.0000\n Fe Fe10 1.0000 0.7906 0.4748 0.9230 1.0000\n Fe Fe11 1.0000 0.2927 0.1562 0.9054 1.0000\n Fe Fe12 1.0000 0.2094 0.5252 0.0770 1.0000\n P P1 1.0000 0.3281 0.8405 0.0906 1.0000\n P P2 1.0000 0.6660 0.8187 0.7649 1.0000\n P P3 1.0000 0.8281 0.1595 0.4094 1.0000\n P P4 1.0000 0.8304 0.5256 0.0808 1.0000\n P P5 1.0000 0.3340 0.1813 0.2351 1.0000\n P P6 1.0000 0.3304 0.4744 0.4192 1.0000\n P P7 1.0000 0.1696 0.4744 0.9192 1.0000\n P P8 1.0000 0.6719 0.1595 0.9094 1.0000\n P P9 1.0000 0.1719 0.8405 0.5906 1.0000\n P P10 1.0000 0.6696 0.5256 0.5808 1.0000\n P P11 1.0000 0.1660 0.1813 0.7351 1.0000\n P P12 1.0000 0.8340 0.8187 0.2649 1.0000\n O O1 1.0000 0.1645 0.1209 0.8309 1.0000\n O O2 1.0000 0.9296 0.1738 0.6696 1.0000\n O O3 1.0000 0.7377 0.9571 0.7798 1.0000\n O O4 1.0000 0.1588 0.6650 0.8518 1.0000\n O O5 1.0000 0.5029 0.2195 0.1995 1.0000\n O O6 1.0000 0.2809 0.3756 0.5432 1.0000\n O O7 1.0000 0.0054 0.8824 0.6096 1.0000\n O O8 1.0000 0.2341 0.3441 0.1883 1.0000\n O O9 1.0000 0.7341 0.6559 0.3117 1.0000\n O O10 1.0000 0.6289 0.4663 0.5168 1.0000\n O O11 1.0000 0.2484 0.0026 0.0201 1.0000\n O O12 1.0000 0.9946 0.1176 0.3905 1.0000\n O O13 1.0000 0.7373 0.6197 0.1176 1.0000\n O O14 1.0000 0.8413 0.5908 0.5662 1.0000\n O O15 1.0000 0.5054 0.1176 0.8904 1.0000\n O O16 1.0000 0.2435 0.4537 0.4984 1.0000\n O O17 1.0000 0.6645 0.8791 0.6691 1.0000\n O O18 1.0000 0.3412 0.6650 0.3518 1.0000\n O O19 1.0000 0.7623 0.9571 0.2798 1.0000\n O O20 1.0000 0.2270 0.7696 0.1715 1.0000\n O O21 1.0000 0.8412 0.3350 0.1482 1.0000\n O O22 1.0000 0.0016 0.3999 0.9431 1.0000\n O O23 1.0000 0.2623 0.0429 0.2202 1.0000\n O O24 1.0000 0.7270 0.2304 0.3285 1.0000\n O O25 1.0000 0.2516 0.0026 0.5201 1.0000\n O O26 1.0000 0.8400 0.2939 0.4375 1.0000\n O O27 1.0000 0.8355 0.8791 0.1691 1.0000\n O O28 1.0000 0.2565 0.4537 0.9984 1.0000\n O O29 1.0000 0.2373 0.3803 0.3824 1.0000\n O O30 1.0000 0.2730 0.7696 0.6715 1.0000\n O O31 1.0000 0.7484 0.9974 0.4799 1.0000\n O O32 1.0000 0.0029 0.7805 0.3005 1.0000\n O O33 1.0000 0.6495 0.3760 0.6721 1.0000\n O O34 1.0000 0.1600 0.7061 0.5625 1.0000\n O O35 1.0000 0.2659 0.3441 0.6883 1.0000\n O O36 1.0000 0.5568 0.6699 0.5673 1.0000\n O O37 1.0000 0.2377 0.0429 0.7202 1.0000\n O O38 1.0000 0.7516 0.9974 0.9799 1.0000\n O O39 1.0000 0.7659 0.6559 0.8117 1.0000\n O O40 1.0000 0.4946 0.8824 0.1095 1.0000\n O O41 1.0000 0.6600 0.2939 0.9375 1.0000\n O O42 1.0000 0.3355 0.1209 0.3309 1.0000\n O O43 1.0000 0.2627 0.3803 0.8824 1.0000\n O O44 1.0000 0.7730 0.2304 0.8285 1.0000\n O O45 1.0000 0.4971 0.7805 0.8005 1.0000\n O O46 1.0000 0.9984 0.6001 0.0569 1.0000\n O O47 1.0000 0.7435 0.5463 0.0016 1.0000\n O O48 1.0000 0.3400 0.7061 0.0625 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c9647951-71f2-47fd-a3be-bb8ef0f1ad68", "mp_id": "mp-504509", "action_prompt": "Rotate all surrounding atoms within 3.1427 angstrom of the center atom at index 6 by 227.6851 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeO4\n_chemical_formula_sum 'V6 Fe6 O24'\n_cell_volume 466.6736\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0055 0.9971 0.2571 1\n V V1 1 0.9945 0.0029 0.7429 1\n V V2 1 0.2001 0.6021 0.3427 1\n V V3 1 0.7999 0.3979 0.6573 1\n V V4 1 0.5220 0.3001 0.1264 1\n V V5 1 0.4780 0.6999 0.8736 1\n Fe Fe6 1 0.7571 0.6939 0.4116 1\n Fe Fe7 1 0.2429 0.3061 0.5884 1\n Fe Fe8 1 0.4664 0.8881 0.2109 1\n Fe Fe9 1 0.5336 0.1119 0.7891 1\n Fe Fe10 1 0.9737 0.3047 0.0142 1\n Fe Fe11 1 0.0263 0.6953 0.9858 1\n O O12 1 0.6464 0.4871 0.2520 1\n O O13 1 0.3536 0.5129 0.7480 1\n O O14 1 0.2546 0.4368 0.4271 1\n O O15 1 0.7454 0.5632 0.5729 1\n O O16 1 0.0531 0.7026 0.4266 1\n O O17 1 0.9469 0.2974 0.5734 1\n O O18 1 0.1608 0.0959 0.4313 1\n O O19 1 0.8392 0.9041 0.5687 1\n O O20 1 0.4515 0.7389 0.3599 1\n O O21 1 0.5485 0.2611 0.6401 1\n O O22 1 0.7615 0.8682 0.2630 1\n O O23 1 0.2385 0.1318 0.7370 1\n O O24 1 0.5252 0.1258 0.2166 1\n O O25 1 0.4748 0.8742 0.7834 1\n O O26 1 0.1506 0.8733 0.1767 1\n O O27 1 0.8494 0.1267 0.8233 1\n O O28 1 0.3574 0.7283 0.0189 1\n O O29 1 0.6426 0.2717 0.9811 1\n O O30 1 0.2633 0.2980 0.0365 1\n O O31 1 0.7367 0.7020 0.9635 1\n O O32 1 0.9506 0.1487 0.1527 1\n O O33 1 0.0494 0.8513 0.8473 1\n O O34 1 0.0548 0.5286 0.1476 1\n O O35 1 0.9452 0.4714 0.8524 1\n", "output": "data_image0\n_chemical_formula_structural V6Fe6O24\n_chemical_formula_sum \"V6 Fe6 O24\"\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0055 0.9971 0.2571 1.0000\n V V2 1.0000 0.9945 0.0029 0.7429 1.0000\n V V3 1.0000 0.2001 0.6021 0.3427 1.0000\n V V4 1.0000 0.7999 0.3979 0.6573 1.0000\n V V5 1.0000 0.5220 0.3001 0.1264 1.0000\n V V6 1.0000 0.4780 0.6999 0.8736 1.0000\n Fe Fe1 1.0000 0.7571 0.6939 0.4116 1.0000\n Fe Fe2 1.0000 0.2429 0.3061 0.5884 1.0000\n Fe Fe3 1.0000 0.4134 0.3642 0.3902 1.0000\n Fe Fe4 1.0000 0.5336 0.1119 0.7891 1.0000\n Fe Fe5 1.0000 0.9737 0.3047 0.0142 1.0000\n Fe Fe6 1.0000 0.0263 0.6953 0.9858 1.0000\n O O1 1.0000 0.8573 0.7255 0.6335 1.0000\n O O2 1.0000 0.3536 0.5129 0.7480 1.0000\n O O3 1.0000 0.2546 0.4368 0.4271 1.0000\n O O4 1.0000 0.7703 0.9384 0.4121 1.0000\n O O5 1.0000 0.0408 0.6998 0.3979 1.0000\n O O6 1.0000 0.9469 0.2974 0.5734 1.0000\n O O7 1.0000 0.1608 0.0959 0.4313 1.0000\n O O8 1.0000 0.6270 0.6576 0.1889 1.0000\n O O9 1.0000 0.4414 0.6132 0.4094 1.0000\n O O10 1.0000 0.5485 0.2611 0.6401 1.0000\n O O11 1.0000 0.7009 0.4250 0.3755 1.0000\n O O12 1.0000 0.2385 0.1318 0.7370 1.0000\n O O13 1.0000 0.5252 0.1258 0.2166 1.0000\n O O14 1.0000 0.4748 0.8742 0.7834 1.0000\n O O15 1.0000 0.1506 0.8733 0.1767 1.0000\n O O16 1.0000 0.8494 0.1267 0.8233 1.0000\n O O17 1.0000 0.3574 0.7283 0.0189 1.0000\n O O18 1.0000 0.6426 0.2717 0.9811 1.0000\n O O19 1.0000 0.2633 0.2980 0.0365 1.0000\n O O20 1.0000 0.7367 0.7020 0.9635 1.0000\n O O21 1.0000 0.9506 0.1487 0.1527 1.0000\n O O22 1.0000 0.0494 0.8513 0.8473 1.0000\n O O23 1.0000 0.0548 0.5286 0.1476 1.0000\n O O24 1.0000 0.9452 0.4714 0.8524 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d89f2bc0-7042-41be-8dab-6a0ee092c3be", "mp_id": "mp-505074", "action_prompt": "Rotate all surrounding atoms within 2.5663 angstrom of the center atom at index 13 by 112.3526 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VAs2H4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAs2H4O9\n_chemical_formula_sum 'V4 As8 H16 O36'\n_cell_volume 716.5287\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.1970 1\n V V1 1 0.5000 0.0000 0.3030 1\n V V2 1 0.5000 0.0000 0.8030 1\n V V3 1 0.0000 0.5000 0.6970 1\n As As4 1 0.2849 0.7151 0.2500 1\n As As5 1 0.2151 0.2151 0.2500 1\n As As6 1 0.7849 0.7849 0.2500 1\n As As7 1 0.7151 0.2849 0.2500 1\n As As8 1 0.2151 0.7849 0.7500 1\n As As9 1 0.2849 0.2849 0.7500 1\n As As10 1 0.7151 0.7151 0.7500 1\n As As11 1 0.7849 0.2151 0.7500 1\n H H12 1 0.4588 0.6720 0.0531 1\n H H13 1 0.1720 0.0412 0.0531 1\n H H14 1 0.8280 0.9588 0.0531 1\n H H15 1 0.5412 0.3280 0.0531 1\n H H16 1 0.0412 0.1720 0.4469 1\n H H17 1 0.9588 0.8280 0.4469 1\n H H18 1 0.6720 0.4588 0.4469 1\n H H19 1 0.3280 0.5412 0.4469 1\n H H20 1 0.0412 0.8280 0.9469 1\n H H21 1 0.3280 0.4588 0.9469 1\n H H22 1 0.6720 0.5412 0.9469 1\n H H23 1 0.9588 0.1720 0.9469 1\n H H24 1 0.4588 0.3280 0.5531 1\n H H25 1 0.5412 0.6720 0.5531 1\n H H26 1 0.8280 0.0412 0.5531 1\n H H27 1 0.1720 0.9588 0.5531 1\n O O28 1 0.3618 0.6340 0.0770 1\n O O29 1 0.1340 0.1382 0.0770 1\n O O30 1 0.8660 0.8618 0.0770 1\n O O31 1 0.6382 0.3660 0.0770 1\n O O32 1 0.1382 0.1340 0.4230 1\n O O33 1 0.8618 0.8660 0.4230 1\n O O34 1 0.6340 0.3618 0.4230 1\n O O35 1 0.3660 0.6382 0.4230 1\n O O36 1 0.1382 0.8660 0.9230 1\n O O37 1 0.3660 0.3618 0.9230 1\n O O38 1 0.6340 0.6382 0.9230 1\n O O39 1 0.8618 0.1340 0.9230 1\n O O40 1 0.3618 0.3660 0.5770 1\n O O41 1 0.6382 0.6340 0.5770 1\n O O42 1 0.8660 0.1382 0.5770 1\n O O43 1 0.1340 0.8618 0.5770 1\n O O44 1 0.1064 0.6830 0.2438 1\n O O45 1 0.1830 0.3936 0.2438 1\n O O46 1 0.8170 0.6064 0.2438 1\n O O47 1 0.8936 0.3170 0.2438 1\n O O48 1 0.3936 0.1830 0.2562 1\n O O49 1 0.6064 0.8170 0.2562 1\n O O50 1 0.6830 0.1064 0.2562 1\n O O51 1 0.3170 0.8936 0.2562 1\n O O52 1 0.3936 0.8170 0.7562 1\n O O53 1 0.3170 0.1064 0.7562 1\n O O54 1 0.6830 0.8936 0.7562 1\n O O55 1 0.6064 0.1830 0.7562 1\n O O56 1 0.1064 0.3170 0.7438 1\n O O57 1 0.8936 0.6830 0.7438 1\n O O58 1 0.8170 0.3936 0.7438 1\n O O59 1 0.1830 0.6064 0.7438 1\n O O60 1 0.0000 0.5000 0.9971 1\n O O61 1 0.5000 0.0000 0.5029 1\n O O62 1 0.5000 0.0000 0.0029 1\n O O63 1 0.0000 0.5000 0.4971 1\n", "output": "data_image0\n_chemical_formula_structural V4As8H16O36\n_chemical_formula_sum \"V4 As8 H16 O36\"\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.1970 1.0000\n V V2 1.0000 0.5000 0.0000 0.3030 1.0000\n V V3 1.0000 0.5000 0.0000 0.8030 1.0000\n V V4 1.0000 0.0000 0.5000 0.6970 1.0000\n As As1 1.0000 0.2849 0.7151 0.2500 1.0000\n As As2 1.0000 0.9943 0.2151 0.0231 1.0000\n As As3 1.0000 0.7849 0.7849 0.2500 1.0000\n As As4 1.0000 0.7151 0.2849 0.2500 1.0000\n As As5 1.0000 0.2151 0.7849 0.7500 1.0000\n As As6 1.0000 0.2849 0.2849 0.7500 1.0000\n As As7 1.0000 0.7151 0.7151 0.7500 1.0000\n As As8 1.0000 0.7849 0.2151 0.7500 1.0000\n H H1 1.0000 0.4588 0.6720 0.0531 1.0000\n H H2 1.0000 0.1720 0.0412 0.0531 1.0000\n H H3 1.0000 0.8280 0.9588 0.0531 1.0000\n H H4 1.0000 0.5412 0.3280 0.0531 1.0000\n H H5 1.0000 0.0412 0.1720 0.4469 1.0000\n H H6 1.0000 0.9588 0.8280 0.4469 1.0000\n H H7 1.0000 0.6720 0.4588 0.4469 1.0000\n H H8 1.0000 0.3280 0.5412 0.4469 1.0000\n H H9 1.0000 0.4894 0.8280 0.5766 1.0000\n H H10 1.0000 0.3280 0.4588 0.9469 1.0000\n H H11 1.0000 0.6720 0.5412 0.9469 1.0000\n H H12 1.0000 0.1404 0.1720 0.5345 1.0000\n H H13 1.0000 0.4588 0.3280 0.5531 1.0000\n H H14 1.0000 0.5412 0.6720 0.5531 1.0000\n H H15 1.0000 0.8280 0.0412 0.5531 1.0000\n H H16 1.0000 0.1720 0.9588 0.5531 1.0000\n O O1 1.0000 0.3618 0.6340 0.0770 1.0000\n O O2 1.0000 0.1669 0.1382 0.0043 1.0000\n O O3 1.0000 0.8660 0.8618 0.0770 1.0000\n O O4 1.0000 0.6382 0.3660 0.0770 1.0000\n O O5 1.0000 0.1382 0.1340 0.4230 1.0000\n O O6 1.0000 0.8618 0.8660 0.4230 1.0000\n O O7 1.0000 0.6340 0.3618 0.4230 1.0000\n O O8 1.0000 0.3660 0.6382 0.4230 1.0000\n O O9 1.0000 0.4721 0.8660 0.6869 1.0000\n O O10 1.0000 0.3660 0.3618 0.9230 1.0000\n O O11 1.0000 0.6340 0.6382 0.9230 1.0000\n O O12 1.0000 0.8618 0.1340 0.9230 1.0000\n O O13 1.0000 0.3618 0.3660 0.5770 1.0000\n O O14 1.0000 0.6382 0.6340 0.5770 1.0000\n O O15 1.0000 0.8660 0.1382 0.5770 1.0000\n O O16 1.0000 0.1340 0.8618 0.5770 1.0000\n O O17 1.0000 0.1064 0.6830 0.2438 1.0000\n O O18 1.0000 0.1830 0.3936 0.2438 1.0000\n O O19 1.0000 0.8170 0.6064 0.2438 1.0000\n O O20 1.0000 0.8936 0.3170 0.2438 1.0000\n O O21 1.0000 0.3936 0.1830 0.2562 1.0000\n O O22 1.0000 0.6064 0.8170 0.2562 1.0000\n O O23 1.0000 0.6830 0.1064 0.2562 1.0000\n O O24 1.0000 0.9505 0.8936 0.1272 1.0000\n O O25 1.0000 0.3936 0.8170 0.7562 1.0000\n O O26 1.0000 0.3170 0.1064 0.7562 1.0000\n O O27 1.0000 0.6830 0.8936 0.7562 1.0000\n O O28 1.0000 0.6064 0.1830 0.7562 1.0000\n O O29 1.0000 0.1064 0.3170 0.7438 1.0000\n O O30 1.0000 0.8936 0.6830 0.7438 1.0000\n O O31 1.0000 0.8170 0.3936 0.7438 1.0000\n O O32 1.0000 0.1830 0.6064 0.7438 1.0000\n O O33 1.0000 0.0000 0.5000 0.9971 1.0000\n O O34 1.0000 0.5000 0.0000 0.5029 1.0000\n O O35 1.0000 0.5000 0.0000 0.0029 1.0000\n O O36 1.0000 0.0000 0.5000 0.4971 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "afbec146-6328-4671-97ad-bb9aa7760a8c", "mp_id": "mp-505217", "action_prompt": "Rotate all surrounding atoms within 2.1664 angstrom of the center atom at index 17 by 236.7644 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co2PHO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2PHO5\n_chemical_formula_sum 'Co8 P4 H4 O20'\n_cell_volume 414.3378\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.3612 0.3696 1\n Co Co1 1 0.5000 0.6388 0.6304 1\n Co Co2 1 0.0000 0.8612 0.1304 1\n Co Co3 1 0.0000 0.1388 0.8696 1\n Co Co4 1 0.2549 0.5000 0.0000 1\n Co Co5 1 0.2451 0.0000 0.5000 1\n Co Co6 1 0.7451 0.5000 0.0000 1\n Co Co7 1 0.7549 0.0000 0.5000 1\n P P8 1 0.0000 0.2485 0.2408 1\n P P9 1 0.0000 0.7515 0.7592 1\n P P10 1 0.5000 0.7485 0.2592 1\n P P11 1 0.5000 0.2515 0.7408 1\n H H12 1 0.5000 0.2735 0.0817 1\n H H13 1 0.5000 0.7265 0.9183 1\n H H14 1 0.0000 0.7735 0.4183 1\n H H15 1 0.0000 0.2265 0.5817 1\n O O16 1 0.0000 0.1095 0.1130 1\n O O17 1 0.0000 0.8905 0.8870 1\n O O18 1 0.5000 0.6095 0.3870 1\n O O19 1 0.5000 0.3905 0.6130 1\n O O20 1 0.0000 0.4135 0.1468 1\n O O21 1 0.0000 0.5865 0.8532 1\n O O22 1 0.5000 0.9135 0.3532 1\n O O23 1 0.5000 0.0865 0.6468 1\n O O24 1 0.2087 0.2334 0.3485 1\n O O25 1 0.2087 0.7666 0.6515 1\n O O26 1 0.2913 0.7334 0.1515 1\n O O27 1 0.2913 0.2666 0.8485 1\n O O28 1 0.7913 0.7666 0.6515 1\n O O29 1 0.7913 0.2334 0.3485 1\n O O30 1 0.7087 0.2666 0.8485 1\n O O31 1 0.7087 0.7334 0.1515 1\n O O32 1 0.5000 0.3847 0.1244 1\n O O33 1 0.5000 0.6153 0.8756 1\n O O34 1 0.0000 0.8847 0.3756 1\n O O35 1 0.0000 0.1153 0.6244 1\n", "output": "data_image0\n_chemical_formula_structural Co8P4H4O20\n_chemical_formula_sum \"Co8 P4 H4 O20\"\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5000 0.3612 0.3696 1.0000\n Co Co2 1.0000 0.5000 0.6388 0.6304 1.0000\n Co Co3 1.0000 0.0000 0.2550 0.3255 1.0000\n Co Co4 1.0000 0.0000 0.2875 0.5072 1.0000\n Co Co5 1.0000 0.2549 0.5000 0.0000 1.0000\n Co Co6 1.0000 0.2451 0.0000 0.5000 1.0000\n Co Co7 1.0000 0.7451 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.7549 0.0000 0.5000 1.0000\n P P1 1.0000 0.0000 0.2485 0.2408 1.0000\n P P2 1.0000 0.0000 0.8566 0.0700 1.0000\n P P3 1.0000 0.5000 0.7485 0.2592 1.0000\n P P4 1.0000 0.5000 0.2515 0.7408 1.0000\n H H1 1.0000 0.5000 0.2735 0.0817 1.0000\n H H2 1.0000 0.5000 0.7265 0.9183 1.0000\n H H3 1.0000 0.0000 0.7735 0.4183 1.0000\n H H4 1.0000 0.0000 0.2265 0.5817 1.0000\n O O1 1.0000 0.0000 0.1095 0.1130 1.0000\n O O2 1.0000 0.0000 0.8905 0.8870 1.0000\n O O3 1.0000 0.5000 0.6095 0.3870 1.0000\n O O4 1.0000 0.5000 0.3905 0.6130 1.0000\n O O5 1.0000 0.0000 0.4135 0.1468 1.0000\n O O6 1.0000 0.0000 0.5865 0.8532 1.0000\n O O7 1.0000 0.5000 0.9135 0.3532 1.0000\n O O8 1.0000 0.5000 0.0865 0.6468 1.0000\n O O9 1.0000 0.2087 0.2334 0.3485 1.0000\n O O10 1.0000 0.2087 0.7666 0.6515 1.0000\n O O11 1.0000 0.2913 0.7334 0.1515 1.0000\n O O12 1.0000 0.2913 0.2666 0.8485 1.0000\n O O13 1.0000 0.7913 0.7666 0.6515 1.0000\n O O14 1.0000 0.7913 0.2334 0.3485 1.0000\n O O15 1.0000 0.7087 0.2666 0.8485 1.0000\n O O16 1.0000 0.7087 0.7334 0.1515 1.0000\n O O17 1.0000 0.5000 0.3847 0.1244 1.0000\n O O18 1.0000 0.5000 0.6153 0.8756 1.0000\n O O19 1.0000 0.0000 0.8847 0.3756 1.0000\n O O20 1.0000 0.0000 0.1153 0.6244 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d22e314b-8264-4880-9eae-0dc48130fbd4", "mp_id": "mp-505540", "action_prompt": "Rotate all surrounding atoms within 3.0869 angstrom of the center atom at index 10 by 214.4164 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsRh\n_chemical_formula_sum 'Ti4 As4 Rh4'\n_cell_volume 179.7522\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7500 0.0316 0.3181 1\n Ti Ti1 1 0.2500 0.9684 0.6819 1\n Ti Ti2 1 0.2500 0.4684 0.8181 1\n Ti Ti3 1 0.7500 0.5316 0.1819 1\n As As4 1 0.2500 0.2511 0.1217 1\n As As5 1 0.7500 0.7489 0.8783 1\n As As6 1 0.2500 0.7511 0.3783 1\n As As7 1 0.7500 0.2489 0.6217 1\n Rh Rh8 1 0.7500 0.1430 0.9357 1\n Rh Rh9 1 0.2500 0.8570 0.0643 1\n Rh Rh10 1 0.2500 0.3570 0.4357 1\n Rh Rh11 1 0.7500 0.6430 0.5643 1\n", "output": "data_image0\n_chemical_formula_structural Ti4As4Rh4\n_chemical_formula_sum \"Ti4 As4 Rh4\"\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7500 0.5483 0.6912 1.0000\n Ti Ti2 1.0000 0.2500 0.0142 0.9350 1.0000\n Ti Ti3 1.0000 0.2500 0.5160 0.0661 1.0000\n Ti Ti4 1.0000 0.7500 0.0465 0.5601 1.0000\n As As1 1.0000 0.2500 0.2383 0.7464 1.0000\n As As2 1.0000 0.7500 0.7489 0.8783 1.0000\n As As3 1.0000 0.2500 0.9942 0.2913 1.0000\n As As4 1.0000 0.7500 0.5683 0.3349 1.0000\n Rh Rh1 1.0000 0.7500 0.1430 0.9357 1.0000\n Rh Rh2 1.0000 0.2500 0.8570 0.0643 1.0000\n Rh Rh3 1.0000 0.2500 0.3570 0.4357 1.0000\n Rh Rh4 1.0000 0.7500 0.2055 0.1905 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5f58ac89-0d91-419d-909d-af1733f15cdd", "mp_id": "mp-505573", "action_prompt": "Rotate all surrounding atoms within 3.7886 angstrom of the center atom at index 1 by 143.2327 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Zr3V3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3V3C\n_chemical_formula_sum 'Zr12 V12 C4'\n_cell_volume 459.8555\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1910 0.8090 0.1910 1\n Zr Zr1 1 0.4410 0.0590 0.0590 1\n Zr Zr2 1 0.0590 0.4410 0.4410 1\n Zr Zr3 1 0.4410 0.0590 0.4410 1\n Zr Zr4 1 0.0590 0.0590 0.4410 1\n Zr Zr5 1 0.4410 0.4410 0.0590 1\n Zr Zr6 1 0.1910 0.1910 0.8090 1\n Zr Zr7 1 0.8090 0.1910 0.1910 1\n Zr Zr8 1 0.1910 0.8090 0.8090 1\n Zr Zr9 1 0.8090 0.8090 0.1910 1\n Zr Zr10 1 0.0590 0.4410 0.0590 1\n Zr Zr11 1 0.8090 0.1910 0.8090 1\n V V12 1 0.6250 0.6250 0.6250 1\n V V13 1 0.1250 0.6250 0.6250 1\n V V14 1 0.6250 0.1250 0.6250 1\n V V15 1 0.6250 0.6250 0.1250 1\n V V16 1 0.8261 0.8261 0.8261 1\n V V17 1 0.7284 0.4239 0.4239 1\n V V18 1 0.4239 0.7284 0.4239 1\n V V19 1 0.4239 0.4239 0.7284 1\n V V20 1 0.8261 0.5216 0.8261 1\n V V21 1 0.8261 0.8261 0.5216 1\n V V22 1 0.5216 0.8261 0.8261 1\n V V23 1 0.4239 0.4239 0.4239 1\n C C24 1 0.1250 0.1250 0.1250 1\n C C25 1 0.6250 0.1250 0.1250 1\n C C26 1 0.1250 0.6250 0.1250 1\n C C27 1 0.1250 0.1250 0.6250 1\n", "output": "data_image0\n_chemical_formula_structural Zr12V12C4\n_chemical_formula_sum \"Zr12 V12 C4\"\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.8150 0.8416 0.0932 1.0000\n Zr Zr2 1.0000 0.4410 0.0590 0.0590 1.0000\n Zr Zr3 1.0000 0.0590 0.4410 0.4410 1.0000\n Zr Zr4 1.0000 0.0929 0.2417 0.8930 1.0000\n Zr Zr5 1.0000 0.4924 0.3350 0.6129 1.0000\n Zr Zr6 1.0000 0.0503 0.3943 0.1990 1.0000\n Zr Zr7 1.0000 0.8840 0.5946 0.5982 1.0000\n Zr Zr8 1.0000 0.8090 0.1910 0.1910 1.0000\n Zr Zr9 1.0000 0.1910 0.8090 0.8090 1.0000\n Zr Zr10 1.0000 0.1690 0.6906 0.5462 1.0000\n Zr Zr11 1.0000 0.4497 0.4877 0.9189 1.0000\n Zr Zr12 1.0000 0.2380 0.4436 0.0512 1.0000\n V V1 1.0000 0.6250 0.6250 0.6250 1.0000\n V V2 1.0000 0.1250 0.6250 0.6250 1.0000\n V V3 1.0000 0.6655 0.3426 0.9721 1.0000\n V V4 1.0000 0.6097 0.5425 0.3726 1.0000\n V V5 1.0000 0.5549 0.0051 0.2891 1.0000\n V V6 1.0000 0.7284 0.4239 0.4239 1.0000\n V V7 1.0000 0.4419 0.8253 0.1332 1.0000\n V V8 1.0000 0.4759 0.7036 0.8892 1.0000\n V V9 1.0000 0.8261 0.5216 0.8261 1.0000\n V V10 1.0000 0.8261 0.8261 0.5216 1.0000\n V V11 1.0000 0.8733 0.0796 0.0659 1.0000\n V V12 1.0000 0.4239 0.4239 0.4239 1.0000\n C C1 1.0000 0.6437 0.2257 0.8228 1.0000\n C C2 1.0000 0.1210 0.1036 0.1893 1.0000\n C C3 1.0000 0.1250 0.6250 0.1250 1.0000\n C C4 1.0000 0.1250 0.1250 0.6250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a4119167-59a9-4a2e-b764-4d78324f62a5", "mp_id": "mp-505766", "action_prompt": "Rotate all surrounding atoms within 3.1510 angstrom of the center atom at index 2 by 176.6806 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr2 Co2 O6'\n_cell_volume 117.2806\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.5000 0.7500 1\n Sr Sr1 1 0.2500 0.5000 0.2500 1\n Co Co2 1 0.5000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2500 0.0000 0.2500 1\n O O5 1 0.7500 0.0000 0.7500 1\n O O6 1 0.2500 0.5000 0.7500 1\n O O7 1 0.7500 0.5000 0.2500 1\n O O8 1 0.2500 0.0000 0.7500 1\n O O9 1 0.7500 0.0000 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Sr2Co2O6\n_chemical_formula_sum \"Sr2 Co2 O6\"\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.5000 0.7500 1.0000\n Sr Sr2 1.0000 0.2500 0.5000 0.2500 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.6118 0.7024 0.6964 1.0000\n O O2 1.0000 0.3992 0.3212 0.2681 1.0000\n O O3 1.0000 0.4157 0.8567 0.2150 1.0000\n O O4 1.0000 0.5953 0.1669 0.7496 1.0000\n O O5 1.0000 0.9212 0.3685 0.1972 1.0000\n O O6 1.0000 0.1008 0.6788 0.7319 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dbed4f8e-2b57-4d02-9b4f-46b8c6e5d83d", "mp_id": "mp-510544", "action_prompt": "Rotate all surrounding atoms within 3.2622 angstrom of the center atom at index 18 by 213.4647 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrSm2Nb2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSm2Nb2O9\n_chemical_formula_sum 'Sr2 Sm4 Nb4 O18'\n_cell_volume 401.6176\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2478 0.2478 0.8753 1\n Sr Sr1 1 0.7522 0.7522 0.3753 1\n Sm Sm2 1 0.9892 0.5795 0.5138 1\n Sm Sm3 1 0.0108 0.4205 0.0138 1\n Sm Sm4 1 0.4205 0.0108 0.0138 1\n Sm Sm5 1 0.5795 0.9892 0.5138 1\n Nb Nb6 1 0.1624 0.3302 0.3903 1\n Nb Nb7 1 0.8376 0.6698 0.8903 1\n Nb Nb8 1 0.6698 0.8376 0.8903 1\n Nb Nb9 1 0.3302 0.1624 0.3903 1\n O O10 1 0.3110 0.3110 0.4166 1\n O O11 1 0.6890 0.6890 0.9166 1\n O O12 1 0.9849 0.2945 0.3873 1\n O O13 1 0.0151 0.7055 0.8873 1\n O O14 1 0.7055 0.0151 0.8873 1\n O O15 1 0.2945 0.9849 0.3873 1\n O O16 1 0.2547 0.7370 0.7555 1\n O O17 1 0.7453 0.2630 0.2555 1\n O O18 1 0.2630 0.7453 0.2555 1\n O O19 1 0.7370 0.2547 0.7555 1\n O O20 1 0.9141 0.0425 0.6367 1\n O O21 1 0.0859 0.9575 0.1367 1\n O O22 1 0.9575 0.0859 0.1367 1\n O O23 1 0.0425 0.9141 0.6367 1\n O O24 1 0.5652 0.3841 0.6853 1\n O O25 1 0.4348 0.6159 0.1853 1\n O O26 1 0.6159 0.4348 0.1853 1\n O O27 1 0.3841 0.5652 0.6853 1\n", "output": "data_image0\n_chemical_formula_structural Sr2Sm4Nb4O18\n_chemical_formula_sum \"Sr2 Sm4 Nb4 O18\"\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2478 0.2478 0.8753 1.0000\n Sr Sr2 1.0000 0.7522 0.7522 0.3753 1.0000\n Sm Sm1 1.0000 0.5816 0.7394 0.5138 1.0000\n Sm Sm2 1.0000 0.3479 0.9612 0.0138 1.0000\n Sm Sm3 1.0000 0.9866 0.2834 0.0138 1.0000\n Sm Sm4 1.0000 0.9429 0.4173 0.5138 1.0000\n Nb Nb1 1.0000 0.1624 0.3302 0.3903 1.0000\n Nb Nb2 1.0000 0.8376 0.6698 0.8903 1.0000\n Nb Nb3 1.0000 0.6698 0.8376 0.8903 1.0000\n Nb Nb4 1.0000 0.3302 0.1624 0.3903 1.0000\n O O1 1.0000 0.3110 0.3110 0.4166 1.0000\n O O2 1.0000 0.6890 0.6890 0.9166 1.0000\n O O3 1.0000 0.2181 0.6455 0.3873 1.0000\n O O4 1.0000 0.0151 0.7055 0.8873 1.0000\n O O5 1.0000 0.7055 0.0151 0.8873 1.0000\n O O6 1.0000 0.5124 0.7879 0.3873 1.0000\n O O7 1.0000 0.2690 0.7532 0.7555 1.0000\n O O8 1.0000 0.6605 0.9474 0.2555 1.0000\n O O9 1.0000 0.2630 0.7453 0.2555 1.0000\n O O10 1.0000 0.7370 0.2547 0.7555 1.0000\n O O11 1.0000 0.9141 0.0425 0.6367 1.0000\n O O12 1.0000 0.0859 0.9575 0.1367 1.0000\n O O13 1.0000 0.9575 0.0859 0.1367 1.0000\n O O14 1.0000 0.0425 0.9141 0.6367 1.0000\n O O15 1.0000 0.5652 0.3841 0.6853 1.0000\n O O16 1.0000 0.4348 0.6159 0.1853 1.0000\n O O17 1.0000 0.6159 0.4348 0.1853 1.0000\n O O18 1.0000 0.3841 0.5652 0.6853 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2e06933a-eb34-4e7a-8d03-83ea77f414f0", "mp_id": "mp-510717", "action_prompt": "Rotate all surrounding atoms within 3.9707 angstrom of the center atom at index 1 by 175.5505 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2Co9O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Co9O14\n_chemical_formula_sum 'Ba2 Co9 O14'\n_cell_volume 268.7962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8839 0.8839 0.8839 1\n Ba Ba1 1 0.1161 0.1161 0.1161 1\n Co Co2 1 0.2322 0.2322 0.2322 1\n Co Co3 1 0.7678 0.7678 0.7678 1\n Co Co4 1 0.5872 0.5872 0.5872 1\n Co Co5 1 0.4128 0.4128 0.4128 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Co Co7 1 -0.0000 0.5000 0.5000 1\n Co Co8 1 0.5000 -0.0000 0.5000 1\n Co Co9 1 0.5000 0.5000 -0.0000 1\n Co Co10 1 -0.0000 -0.0000 -0.0000 1\n O O11 1 0.3952 0.8425 0.3952 1\n O O12 1 0.3952 0.3952 0.8425 1\n O O13 1 0.8425 0.3952 0.3952 1\n O O14 1 0.6048 0.6048 0.1575 1\n O O15 1 0.1575 0.6048 0.6048 1\n O O16 1 0.6048 0.1575 0.6048 1\n O O17 1 0.2990 0.2990 0.2990 1\n O O18 1 0.7010 0.7010 0.7010 1\n O O19 1 0.7832 0.7832 0.3222 1\n O O20 1 0.3222 0.7832 0.7832 1\n O O21 1 0.7832 0.3222 0.7832 1\n O O22 1 0.6778 0.2168 0.2168 1\n O O23 1 0.2168 0.2168 0.6778 1\n O O24 1 0.2168 0.6778 0.2168 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Co9O14\n_chemical_formula_sum \"Ba2 Co9 O14\"\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8839 0.8839 0.8839 1.0000\n Ba Ba2 1.0000 0.1161 0.1161 0.1161 1.0000\n Co Co1 1.0000 0.8494 0.9391 0.2322 1.0000\n Co Co2 1.0000 0.6195 0.1232 0.7678 1.0000\n Co Co3 1.0000 0.5872 0.5872 0.5872 1.0000\n Co Co4 1.0000 0.4346 0.6640 0.4128 1.0000\n Co Co5 1.0000 0.2344 0.5312 0.5000 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co7 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co8 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co9 1.0000 0.3827 0.2930 0.0000 1.0000\n O O1 1.0000 0.4106 0.2991 0.3952 1.0000\n O O2 1.0000 0.0124 0.3367 0.8425 1.0000\n O O3 1.0000 0.9749 0.7552 0.3952 1.0000\n O O4 1.0000 0.4565 0.7257 0.1575 1.0000\n O O5 1.0000 0.4940 0.3072 0.6048 1.0000\n O O6 1.0000 0.0582 0.7632 0.6048 1.0000\n O O7 1.0000 0.2990 0.2990 0.2990 1.0000\n O O8 1.0000 0.7010 0.7010 0.7010 1.0000\n O O9 1.0000 0.7832 0.7832 0.3222 1.0000\n O O10 1.0000 0.3222 0.7832 0.7832 1.0000\n O O11 1.0000 0.7832 0.3222 0.7832 1.0000\n O O12 1.0000 0.3693 0.0290 0.2168 1.0000\n O O13 1.0000 0.4080 0.5976 0.6778 1.0000\n O O14 1.0000 0.8184 0.5589 0.2168 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ef616577-ef26-4967-be07-4bf2b8fa84fa", "mp_id": "mp-5151", "action_prompt": "Rotate all surrounding atoms within 2.4006 angstrom of the center atom at index 18 by 306.0686 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cd4GeS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd4GeS6\n_chemical_formula_sum 'Cd8 Ge2 S12'\n_cell_volume 544.6409\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.2687 0.6713 0.2998 1\n Cd Cd1 1 0.6713 0.2687 0.7998 1\n Cd Cd2 1 0.7569 0.9127 0.1444 1\n Cd Cd3 1 0.9127 0.7569 0.6444 1\n Cd Cd4 1 0.5441 0.7660 0.9525 1\n Cd Cd5 1 0.7660 0.5441 0.4525 1\n Cd Cd6 1 0.0727 0.2860 0.1427 1\n Cd Cd7 1 0.2860 0.0727 0.6427 1\n Ge Ge8 1 0.1315 0.6771 0.8900 1\n Ge Ge9 1 0.6771 0.1315 0.3900 1\n S S10 1 0.7091 0.2460 0.2048 1\n S S11 1 0.2460 0.7091 0.7048 1\n S S12 1 0.5608 0.0102 0.7588 1\n S S13 1 0.0102 0.5608 0.2588 1\n S S14 1 0.9976 0.9542 0.4408 1\n S S15 1 0.9542 0.9976 0.9408 1\n S S16 1 0.9542 0.4808 0.9470 1\n S S17 1 0.4808 0.9542 0.4470 1\n S S18 1 0.4305 0.4743 0.9659 1\n S S19 1 0.4743 0.4305 0.4659 1\n S S20 1 0.4039 0.9136 0.1374 1\n S S21 1 0.9136 0.4039 0.6374 1\n", "output": "data_image0\n_chemical_formula_structural Cd8Ge2S12\n_chemical_formula_sum \"Cd8 Ge2 S12\"\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.2687 0.6713 0.2998 1.0000\n Cd Cd2 1.0000 0.6713 0.2687 0.7998 1.0000\n Cd Cd3 1.0000 0.7569 0.9127 0.1444 1.0000\n Cd Cd4 1.0000 0.9127 0.7569 0.6444 1.0000\n Cd Cd5 1.0000 0.5441 0.7660 0.9525 1.0000\n Cd Cd6 1.0000 0.7660 0.5441 0.4525 1.0000\n Cd Cd7 1.0000 0.0727 0.2860 0.1427 1.0000\n Cd Cd8 1.0000 0.2860 0.0727 0.6427 1.0000\n Ge Ge1 1.0000 0.3586 0.7068 0.8042 1.0000\n Ge Ge2 1.0000 0.6771 0.1315 0.3900 1.0000\n S S1 1.0000 0.7091 0.2460 0.2048 1.0000\n S S2 1.0000 0.2460 0.7091 0.7048 1.0000\n S S3 1.0000 0.5608 0.0102 0.7588 1.0000\n S S4 1.0000 0.0102 0.5608 0.2588 1.0000\n S S5 1.0000 0.9976 0.9542 0.4408 1.0000\n S S6 1.0000 0.9542 0.9976 0.9408 1.0000\n S S7 1.0000 0.9542 0.4808 0.9470 1.0000\n S S8 1.0000 0.4808 0.9542 0.4470 1.0000\n S S9 1.0000 0.4305 0.4743 0.9659 1.0000\n S S10 1.0000 0.4743 0.4305 0.4659 1.0000\n S S11 1.0000 0.4039 0.9136 0.1374 1.0000\n S S12 1.0000 0.9136 0.4039 0.6374 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c43c5b7-70a9-4722-903d-c18de2d081d2", "mp_id": "mp-530379", "action_prompt": "Rotate all surrounding atoms within 2.4666 angstrom of the center atom at index 42 by 90.8449 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tb2TiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2TiO5\n_chemical_formula_sum 'Tb16 Ti8 O40'\n_cell_volume 869.0711\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0228 0.4496 0.9961 1\n Tb Tb1 1 0.4987 0.9768 0.0127 1\n Tb Tb2 1 0.2980 0.2932 0.1757 1\n Tb Tb3 1 0.6651 0.1609 0.3304 1\n Tb Tb4 1 0.9955 0.5006 0.4792 1\n Tb Tb5 1 0.5370 0.4488 0.0006 1\n Tb Tb6 1 0.1966 0.7051 0.3241 1\n Tb Tb7 1 0.4896 0.5140 0.4902 1\n Tb Tb8 1 0.8130 0.8005 0.1778 1\n Tb Tb9 1 0.0253 0.9643 0.4970 1\n Tb Tb10 1 0.3411 0.8560 0.6625 1\n Tb Tb11 1 0.6504 0.1703 0.8356 1\n Tb Tb12 1 0.8444 0.3356 0.6637 1\n Tb Tb13 1 0.1506 0.1629 0.8258 1\n Tb Tb14 1 0.6678 0.6374 0.8366 1\n Tb Tb15 1 0.1754 0.6534 0.8146 1\n Ti Ti16 1 0.9532 0.9939 0.9905 1\n Ti Ti17 1 0.3385 0.7681 0.1369 1\n Ti Ti18 1 0.5586 0.9553 0.5156 1\n Ti Ti19 1 0.8250 0.3478 0.1798 1\n Ti Ti20 1 0.6616 0.6678 0.3394 1\n Ti Ti21 1 0.1639 0.1730 0.3491 1\n Ti Ti22 1 0.3110 0.3310 0.6579 1\n Ti Ti23 1 0.8636 0.8188 0.6656 1\n O O24 1 0.2504 0.8290 0.0429 1\n O O25 1 0.7033 0.5682 0.2398 1\n O O26 1 0.4635 0.9453 0.1424 1\n O O27 1 0.0653 0.1855 0.2285 1\n O O28 1 0.8726 0.8343 0.0499 1\n O O29 1 0.3221 0.2989 0.3028 1\n O O30 1 0.9346 0.4264 0.3643 1\n O O31 1 0.9639 0.4784 0.1281 1\n O O32 1 0.0861 0.3959 0.5911 1\n O O33 1 0.6907 0.1661 0.2027 1\n O O34 1 0.3320 0.3280 0.0544 1\n O O35 1 0.8138 0.8162 0.3065 1\n O O36 1 0.5497 0.5254 0.1198 1\n O O37 1 0.1759 0.6514 0.4493 1\n O O38 1 0.8335 0.8002 0.5460 1\n O O39 1 0.5296 0.4910 0.3639 1\n O O40 1 0.1676 0.6978 0.1995 1\n O O41 1 0.9479 0.0190 0.6214 1\n O O42 1 0.8140 0.3249 0.7860 1\n O O43 1 0.6276 0.1458 0.4656 1\n O O44 1 0.0204 0.9447 0.8901 1\n O O45 1 0.3901 0.8816 0.3237 1\n O O46 1 0.8846 0.2450 0.0323 1\n O O47 1 0.9985 0.0233 0.3705 1\n O O48 1 0.3532 0.8286 0.5395 1\n O O49 1 0.2210 0.1600 0.4495 1\n O O50 1 0.5110 0.4143 0.6125 1\n O O51 1 0.4646 0.4946 0.8806 1\n O O52 1 0.1685 0.1715 0.7014 1\n O O53 1 0.6661 0.6672 0.9599 1\n O O54 1 0.3584 0.8328 0.7862 1\n O O55 1 0.0071 0.5039 0.8686 1\n O O56 1 0.1402 0.6435 0.6866 1\n O O57 1 0.6582 0.6999 0.4486 1\n O O58 1 0.7030 0.6746 0.6752 1\n O O59 1 0.8044 0.8925 0.7636 1\n O O60 1 0.2573 0.1459 0.9369 1\n O O61 1 0.4889 0.0591 0.6107 1\n O O62 1 0.6678 0.1284 0.9559 1\n O O63 1 0.3790 0.3093 0.7620 1\n", "output": "data_image0\n_chemical_formula_structural Tb16Ti8O40\n_chemical_formula_sum \"Tb16 Ti8 O40\"\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0228 0.4496 0.9961 1.0000\n Tb Tb2 1.0000 0.4987 0.9768 0.0127 1.0000\n Tb Tb3 1.0000 0.2980 0.2932 0.1757 1.0000\n Tb Tb4 1.0000 0.6651 0.1609 0.3304 1.0000\n Tb Tb5 1.0000 0.9955 0.5006 0.4792 1.0000\n Tb Tb6 1.0000 0.5370 0.4488 0.0006 1.0000\n Tb Tb7 1.0000 0.1966 0.7051 0.3241 1.0000\n Tb Tb8 1.0000 0.4896 0.5140 0.4902 1.0000\n Tb Tb9 1.0000 0.8130 0.8005 0.1778 1.0000\n Tb Tb10 1.0000 0.0253 0.9643 0.4970 1.0000\n Tb Tb11 1.0000 0.3411 0.8560 0.6625 1.0000\n Tb Tb12 1.0000 0.0705 0.0661 0.8356 1.0000\n Tb Tb13 1.0000 0.8043 0.3613 0.6637 1.0000\n Tb Tb14 1.0000 0.3479 0.5067 0.8258 1.0000\n Tb Tb15 1.0000 0.5271 0.3217 0.8366 1.0000\n Tb Tb16 1.0000 0.1754 0.6534 0.8146 1.0000\n Ti Ti1 1.0000 0.9532 0.9939 0.9905 1.0000\n Ti Ti2 1.0000 0.3385 0.7681 0.1369 1.0000\n Ti Ti3 1.0000 0.5586 0.9553 0.5156 1.0000\n Ti Ti4 1.0000 0.8250 0.3478 0.1798 1.0000\n Ti Ti5 1.0000 0.6616 0.6678 0.3394 1.0000\n Ti Ti6 1.0000 0.1639 0.1730 0.3491 1.0000\n Ti Ti7 1.0000 0.3110 0.3310 0.6579 1.0000\n Ti Ti8 1.0000 0.8636 0.8188 0.6656 1.0000\n O O1 1.0000 0.2504 0.8290 0.0429 1.0000\n O O2 1.0000 0.7033 0.5682 0.2398 1.0000\n O O3 1.0000 0.4635 0.9453 0.1424 1.0000\n O O4 1.0000 0.0653 0.1855 0.2285 1.0000\n O O5 1.0000 0.8726 0.8343 0.0499 1.0000\n O O6 1.0000 0.3221 0.2989 0.3028 1.0000\n O O7 1.0000 0.9346 0.4264 0.3643 1.0000\n O O8 1.0000 0.9639 0.4784 0.1281 1.0000\n O O9 1.0000 0.0861 0.3959 0.5911 1.0000\n O O10 1.0000 0.6907 0.1661 0.2027 1.0000\n O O11 1.0000 0.3320 0.3280 0.0544 1.0000\n O O12 1.0000 0.8138 0.8162 0.3065 1.0000\n O O13 1.0000 0.5497 0.5254 0.1198 1.0000\n O O14 1.0000 0.1759 0.6514 0.4493 1.0000\n O O15 1.0000 0.8335 0.8002 0.5460 1.0000\n O O16 1.0000 0.5296 0.4910 0.3639 1.0000\n O O17 1.0000 0.1676 0.6978 0.1995 1.0000\n O O18 1.0000 0.9479 0.0190 0.6214 1.0000\n O O19 1.0000 0.8140 0.3249 0.7860 1.0000\n O O20 1.0000 0.6276 0.1458 0.4656 1.0000\n O O21 1.0000 0.0204 0.9447 0.8901 1.0000\n O O22 1.0000 0.3901 0.8816 0.3237 1.0000\n O O23 1.0000 0.8846 0.2450 0.0323 1.0000\n O O24 1.0000 0.9985 0.0233 0.3705 1.0000\n O O25 1.0000 0.3532 0.8286 0.5395 1.0000\n O O26 1.0000 0.2210 0.1600 0.4495 1.0000\n O O27 1.0000 0.5110 0.4143 0.6125 1.0000\n O O28 1.0000 0.4646 0.4946 0.8806 1.0000\n O O29 1.0000 0.1685 0.1715 0.7014 1.0000\n O O30 1.0000 0.6661 0.6672 0.9599 1.0000\n O O31 1.0000 0.3584 0.8328 0.7862 1.0000\n O O32 1.0000 0.0071 0.5039 0.8686 1.0000\n O O33 1.0000 0.1402 0.6435 0.6866 1.0000\n O O34 1.0000 0.6582 0.6999 0.4486 1.0000\n O O35 1.0000 0.7030 0.6746 0.6752 1.0000\n O O36 1.0000 0.8044 0.8925 0.7636 1.0000\n O O37 1.0000 0.2573 0.1459 0.9369 1.0000\n O O38 1.0000 0.4889 0.0591 0.6107 1.0000\n O O39 1.0000 0.6678 0.1284 0.9559 1.0000\n O O40 1.0000 0.3790 0.3093 0.7620 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9ac32854-35d6-4acf-8e7f-eb022bc73403", "mp_id": "mp-530850", "action_prompt": "Rotate all surrounding atoms within 3.8978 angstrom of the center atom at index 21 by 206.1510 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ta2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2CuO6\n_chemical_formula_sum 'Ta16 Cu8 O48'\n_cell_volume 875.1354\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2511 0.2558 0.3745 1\n Ta Ta1 1 0.2511 0.2558 0.6255 1\n Ta Ta2 1 0.2555 0.2488 0.8763 1\n Ta Ta3 1 0.7489 0.2558 0.6255 1\n Ta Ta4 1 0.7445 0.2488 0.1237 1\n Ta Ta5 1 0.2555 0.2488 0.1237 1\n Ta Ta6 1 0.7489 0.2558 0.3745 1\n Ta Ta7 1 0.7445 0.2488 0.8763 1\n Ta Ta8 1 0.2511 0.7442 0.6255 1\n Ta Ta9 1 0.2555 0.7512 0.1237 1\n Ta Ta10 1 0.7489 0.7442 0.3745 1\n Ta Ta11 1 0.7489 0.7442 0.6255 1\n Ta Ta12 1 0.2511 0.7442 0.3745 1\n Ta Ta13 1 0.7445 0.7512 0.8763 1\n Ta Ta14 1 0.7445 0.7512 0.1237 1\n Ta Ta15 1 0.2555 0.7512 0.8763 1\n Cu Cu16 1 0.0000 0.0000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.2520 1\n Cu Cu18 1 0.5000 0.0000 0.5000 1\n Cu Cu19 1 0.5000 0.0000 0.7480 1\n Cu Cu20 1 0.0000 0.0000 0.0000 1\n Cu Cu21 1 0.0000 0.5000 0.2488 1\n Cu Cu22 1 0.0000 0.5000 0.7512 1\n Cu Cu23 1 0.0000 0.5000 0.0000 1\n O O24 1 0.6950 0.0000 0.3387 1\n O O25 1 0.6950 0.0000 0.6613 1\n O O26 1 0.6909 0.0000 0.8401 1\n O O27 1 0.3091 0.0000 0.8401 1\n O O28 1 0.6909 0.0000 0.1599 1\n O O29 1 0.0000 0.1814 0.5940 1\n O O30 1 0.0000 0.1814 0.4060 1\n O O31 1 0.0000 0.1780 0.0963 1\n O O32 1 0.0000 0.1780 0.9037 1\n O O33 1 0.6865 0.1851 0.5000 1\n O O34 1 0.3135 0.1851 0.5000 1\n O O35 1 0.7005 0.2049 0.0000 1\n O O36 1 0.2995 0.2049 0.0000 1\n O O37 1 0.8193 0.3102 0.2494 1\n O O38 1 0.8193 0.3102 0.7506 1\n O O39 1 0.1807 0.3102 0.2494 1\n O O40 1 0.1807 0.3102 0.7506 1\n O O41 1 0.5000 0.2968 0.3524 1\n O O42 1 0.5000 0.3070 0.8530 1\n O O43 1 0.5000 0.2968 0.6476 1\n O O44 1 0.5000 0.3070 0.1470 1\n O O45 1 0.7938 0.5000 0.4031 1\n O O46 1 0.8153 0.5000 0.9068 1\n O O47 1 0.7938 0.5000 0.5969 1\n O O48 1 0.2062 0.5000 0.4031 1\n O O49 1 0.2062 0.5000 0.5969 1\n O O50 1 0.8153 0.5000 0.0932 1\n O O51 1 0.1847 0.5000 0.9068 1\n O O52 1 0.1847 0.5000 0.0932 1\n O O53 1 0.5000 0.7032 0.3524 1\n O O54 1 0.5000 0.7032 0.6476 1\n O O55 1 0.5000 0.6930 0.8530 1\n O O56 1 0.5000 0.6930 0.1470 1\n O O57 1 0.8193 0.6898 0.2494 1\n O O58 1 0.1807 0.6898 0.2494 1\n O O59 1 0.8193 0.6898 0.7506 1\n O O60 1 0.1807 0.6898 0.7506 1\n O O61 1 0.6865 0.8149 0.5000 1\n O O62 1 0.3135 0.8149 0.5000 1\n O O63 1 0.7005 0.7951 0.0000 1\n O O64 1 0.2995 0.7951 0.0000 1\n O O65 1 0.0000 0.8186 0.4060 1\n O O66 1 0.0000 0.8186 0.5940 1\n O O67 1 0.0000 0.8220 0.0963 1\n O O68 1 0.0000 0.8220 0.9037 1\n O O69 1 0.3050 0.0000 0.3387 1\n O O70 1 0.3050 0.0000 0.6613 1\n O O71 1 0.3091 0.0000 0.1599 1\n", "output": "data_image0\n_chemical_formula_structural Ta16Cu8O48\n_chemical_formula_sum \"Ta16 Cu8 O48\"\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6666 0.6090 0.3745 1.0000\n Ta Ta2 1.0000 0.2511 0.2558 0.6255 1.0000\n Ta Ta3 1.0000 0.2555 0.2488 0.8763 1.0000\n Ta Ta4 1.0000 0.7489 0.2558 0.6255 1.0000\n Ta Ta5 1.0000 0.2205 0.3987 0.1237 1.0000\n Ta Ta6 1.0000 0.6595 0.6133 0.1237 1.0000\n Ta Ta7 1.0000 0.2197 0.3905 0.3745 1.0000\n Ta Ta8 1.0000 0.7445 0.2488 0.8763 1.0000\n Ta Ta9 1.0000 0.2511 0.7442 0.6255 1.0000\n Ta Ta10 1.0000 0.8818 0.1624 0.1237 1.0000\n Ta Ta11 1.0000 0.4358 0.9521 0.3745 1.0000\n Ta Ta12 1.0000 0.7489 0.7442 0.6255 1.0000\n Ta Ta13 1.0000 0.8827 0.1706 0.3745 1.0000\n Ta Ta14 1.0000 0.7445 0.7512 0.8763 1.0000\n Ta Ta15 1.0000 0.4428 0.9478 0.1237 1.0000\n Ta Ta16 1.0000 0.2555 0.7512 0.8763 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.5000 0.0000 0.2520 1.0000\n Cu Cu3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.0000 0.7480 1.0000\n Cu Cu5 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.5000 0.2488 1.0000\n Cu Cu7 1.0000 0.0000 0.5000 0.7512 1.0000\n Cu Cu8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6950 0.0000 0.3387 1.0000\n O O2 1.0000 0.6950 0.0000 0.6613 1.0000\n O O3 1.0000 0.6909 0.0000 0.8401 1.0000\n O O4 1.0000 0.3091 0.0000 0.8401 1.0000\n O O5 1.0000 0.6909 0.0000 0.1599 1.0000\n O O6 1.0000 0.0000 0.1814 0.5940 1.0000\n O O7 1.0000 0.8590 0.7860 0.4060 1.0000\n O O8 1.0000 0.8575 0.7890 0.0963 1.0000\n O O9 1.0000 0.0000 0.1780 0.9037 1.0000\n O O10 1.0000 0.6865 0.1851 0.5000 1.0000\n O O11 1.0000 0.3135 0.1851 0.5000 1.0000\n O O12 1.0000 0.7005 0.2049 0.0000 1.0000\n O O13 1.0000 0.2995 0.2049 0.0000 1.0000\n O O14 1.0000 0.1805 0.3108 0.2494 1.0000\n O O15 1.0000 0.8193 0.3102 0.7506 1.0000\n O O16 1.0000 0.7538 0.5911 0.2494 1.0000\n O O17 1.0000 0.1807 0.3102 0.7506 1.0000\n O O18 1.0000 0.5000 0.2968 0.3524 1.0000\n O O19 1.0000 0.5000 0.3070 0.8530 1.0000\n O O20 1.0000 0.5000 0.2968 0.6476 1.0000\n O O21 1.0000 0.5000 0.3070 0.1470 1.0000\n O O22 1.0000 0.2875 0.1516 0.4031 1.0000\n O O23 1.0000 0.8153 0.5000 0.9068 1.0000\n O O24 1.0000 0.7938 0.5000 0.5969 1.0000\n O O25 1.0000 0.8149 0.4095 0.4031 1.0000\n O O26 1.0000 0.2062 0.5000 0.5969 1.0000\n O O27 1.0000 0.2681 0.1422 0.0932 1.0000\n O O28 1.0000 0.1847 0.5000 0.9068 1.0000\n O O29 1.0000 0.8342 0.4189 0.0932 1.0000\n O O30 1.0000 0.5000 0.7032 0.3524 1.0000\n O O31 1.0000 0.5000 0.7032 0.6476 1.0000\n O O32 1.0000 0.5000 0.6930 0.8530 1.0000\n O O33 1.0000 0.5000 0.6930 0.1470 1.0000\n O O34 1.0000 0.3486 0.9700 0.2494 1.0000\n O O35 1.0000 0.9218 0.2503 0.2494 1.0000\n O O36 1.0000 0.8193 0.6898 0.7506 1.0000\n O O37 1.0000 0.1807 0.6898 0.7506 1.0000\n O O38 1.0000 0.6865 0.8149 0.5000 1.0000\n O O39 1.0000 0.3135 0.8149 0.5000 1.0000\n O O40 1.0000 0.7005 0.7951 0.0000 1.0000\n O O41 1.0000 0.2995 0.7951 0.0000 1.0000\n O O42 1.0000 0.1410 0.2140 0.4060 1.0000\n O O43 1.0000 0.0000 0.8186 0.5940 1.0000\n O O44 1.0000 0.1425 0.2110 0.0963 1.0000\n O O45 1.0000 0.0000 0.8220 0.9037 1.0000\n O O46 1.0000 0.3050 0.0000 0.3387 1.0000\n O O47 1.0000 0.3050 0.0000 0.6613 1.0000\n O O48 1.0000 0.3091 0.0000 0.1599 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b93eba02-378d-467e-a509-aa2e0ddebb78", "mp_id": "mp-540740", "action_prompt": "Rotate all surrounding atoms within 2.6201 angstrom of the center atom at index 36 by 119.3875 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrTb2Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTb2Fe2O7\n_chemical_formula_sum 'Sr4 Tb8 Fe8 O28'\n_cell_volume 613.2004\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2593 0.2593 0.0000 1\n Sr Sr1 1 0.2407 0.7593 0.5000 1\n Sr Sr2 1 0.7593 0.2407 0.5000 1\n Sr Sr3 1 0.7407 0.7407 0.0000 1\n Tb Tb4 1 0.2772 0.2772 0.1834 1\n Tb Tb5 1 0.2228 0.7772 0.6834 1\n Tb Tb6 1 0.7772 0.2228 0.6834 1\n Tb Tb7 1 0.7772 0.2228 0.3166 1\n Tb Tb8 1 0.2228 0.7772 0.3166 1\n Tb Tb9 1 0.7228 0.7228 0.1834 1\n Tb Tb10 1 0.2772 0.2772 0.8166 1\n Tb Tb11 1 0.7228 0.7228 0.8166 1\n Fe Fe12 1 0.2583 0.2583 0.3991 1\n Fe Fe13 1 0.2417 0.7583 0.8991 1\n Fe Fe14 1 0.7583 0.2417 0.8991 1\n Fe Fe15 1 0.7583 0.2417 0.1009 1\n Fe Fe16 1 0.2417 0.7583 0.1009 1\n Fe Fe17 1 0.7417 0.7417 0.3991 1\n Fe Fe18 1 0.2583 0.2583 0.6009 1\n Fe Fe19 1 0.7417 0.7417 0.6009 1\n O O20 1 0.7049 0.7049 0.5000 1\n O O21 1 0.7951 0.2049 0.0000 1\n O O22 1 0.2049 0.7951 0.0000 1\n O O23 1 0.2951 0.2951 0.5000 1\n O O24 1 0.1856 0.1856 0.2896 1\n O O25 1 0.3144 0.6856 0.7896 1\n O O26 1 0.6856 0.3144 0.7896 1\n O O27 1 0.6856 0.3144 0.2104 1\n O O28 1 0.3144 0.6856 0.2104 1\n O O29 1 0.8144 0.8144 0.2896 1\n O O30 1 0.1856 0.1856 0.7104 1\n O O31 1 0.8144 0.8144 0.7104 1\n O O32 1 0.0000 0.5000 0.1125 1\n O O33 1 0.0000 0.5000 0.6125 1\n O O34 1 0.5000 0.0000 0.3875 1\n O O35 1 0.5000 0.0000 0.8875 1\n O O36 1 0.0000 0.5000 0.8875 1\n O O37 1 0.0000 0.5000 0.3875 1\n O O38 1 0.5000 0.0000 0.6125 1\n O O39 1 0.5000 0.0000 0.1125 1\n O O40 1 0.0000 0.0000 0.1311 1\n O O41 1 0.5000 0.5000 0.6311 1\n O O42 1 0.5000 0.5000 0.3689 1\n O O43 1 0.0000 0.0000 0.8689 1\n O O44 1 0.0000 0.0000 0.4098 1\n O O45 1 0.5000 0.5000 0.9098 1\n O O46 1 0.5000 0.5000 0.0902 1\n O O47 1 0.0000 0.0000 0.5902 1\n", "output": "data_image0\n_chemical_formula_structural Sr4Tb8Fe8O28\n_chemical_formula_sum \"Sr4 Tb8 Fe8 O28\"\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2593 0.2593 0.0000 1.0000\n Sr Sr2 1.0000 0.2407 0.7593 0.5000 1.0000\n Sr Sr3 1.0000 0.7593 0.2407 0.5000 1.0000\n Sr Sr4 1.0000 0.7407 0.7407 0.0000 1.0000\n Tb Tb1 1.0000 0.2772 0.2772 0.1834 1.0000\n Tb Tb2 1.0000 0.2228 0.7772 0.6834 1.0000\n Tb Tb3 1.0000 0.7772 0.2228 0.6834 1.0000\n Tb Tb4 1.0000 0.7772 0.2228 0.3166 1.0000\n Tb Tb5 1.0000 0.2228 0.7772 0.3166 1.0000\n Tb Tb6 1.0000 0.7228 0.7228 0.1834 1.0000\n Tb Tb7 1.0000 0.0582 0.8508 0.8166 1.0000\n Tb Tb8 1.0000 0.4511 0.0205 0.8166 1.0000\n Fe Fe1 1.0000 0.2583 0.2583 0.3991 1.0000\n Fe Fe2 1.0000 0.6563 0.5838 0.8991 1.0000\n Fe Fe3 1.0000 0.8530 0.2875 0.8991 1.0000\n Fe Fe4 1.0000 0.7583 0.2417 0.1009 1.0000\n Fe Fe5 1.0000 0.2417 0.7583 0.1009 1.0000\n Fe Fe6 1.0000 0.7417 0.7417 0.3991 1.0000\n Fe Fe7 1.0000 0.2583 0.2583 0.6009 1.0000\n Fe Fe8 1.0000 0.7417 0.7417 0.6009 1.0000\n O O1 1.0000 0.7049 0.7049 0.5000 1.0000\n O O2 1.0000 0.7951 0.2049 0.0000 1.0000\n O O3 1.0000 0.2049 0.7951 0.0000 1.0000\n O O4 1.0000 0.2951 0.2951 0.5000 1.0000\n O O5 1.0000 0.1856 0.1856 0.2896 1.0000\n O O6 1.0000 0.3144 0.6856 0.7896 1.0000\n O O7 1.0000 0.6856 0.3144 0.7896 1.0000\n O O8 1.0000 0.6856 0.3144 0.2104 1.0000\n O O9 1.0000 0.3144 0.6856 0.2104 1.0000\n O O10 1.0000 0.8144 0.8144 0.2896 1.0000\n O O11 1.0000 0.1856 0.1856 0.7104 1.0000\n O O12 1.0000 0.8144 0.8144 0.7104 1.0000\n O O13 1.0000 0.0000 0.5000 0.1125 1.0000\n O O14 1.0000 0.0000 0.5000 0.6125 1.0000\n O O15 1.0000 0.5000 0.0000 0.3875 1.0000\n O O16 1.0000 0.5000 0.0000 0.8875 1.0000\n O O17 1.0000 0.0000 0.5000 0.8875 1.0000\n O O18 1.0000 0.0000 0.5000 0.3875 1.0000\n O O19 1.0000 0.5000 0.0000 0.6125 1.0000\n O O20 1.0000 0.5000 0.0000 0.1125 1.0000\n O O21 1.0000 0.0000 0.0000 0.1311 1.0000\n O O22 1.0000 0.5000 0.5000 0.6311 1.0000\n O O23 1.0000 0.5000 0.5000 0.3689 1.0000\n O O24 1.0000 0.0000 0.0000 0.8689 1.0000\n O O25 1.0000 0.0000 0.0000 0.4098 1.0000\n O O26 1.0000 0.5000 0.5000 0.9098 1.0000\n O O27 1.0000 0.5000 0.5000 0.0902 1.0000\n O O28 1.0000 0.0000 0.0000 0.5902 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b059409a-b1a0-4e99-ae50-c1eb750ea628", "mp_id": "mp-540798", "action_prompt": "Rotate all surrounding atoms within 1.4924 angstrom of the center atom at index 16 by 94.0855 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_S3(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S3(NO7)2\n_chemical_formula_sum 'S6 N4 O28'\n_cell_volume 506.7023\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.7257 0.2744 0.7624 1\n S S1 1 0.2744 0.7257 0.2624 1\n S S2 1 0.8251 0.4676 0.6195 1\n S S3 1 0.4676 0.8251 0.1195 1\n S S4 1 0.5328 0.1745 0.7721 1\n S S5 1 0.1745 0.5328 0.2721 1\n N N6 1 0.3079 0.9956 0.6233 1\n N N7 1 0.9956 0.3079 0.1233 1\n N N8 1 0.0047 0.6917 0.7758 1\n N N9 1 0.6917 0.0047 0.2758 1\n O O10 1 0.6546 0.4680 0.6638 1\n O O11 1 0.4680 0.6546 0.1638 1\n O O12 1 0.5321 0.3451 0.7273 1\n O O13 1 0.3451 0.5321 0.2273 1\n O O14 1 0.6864 0.6799 0.5995 1\n O O15 1 0.6799 0.6864 0.0995 1\n O O16 1 0.3205 0.3130 0.7918 1\n O O17 1 0.3130 0.3205 0.2918 1\n O O18 1 0.9398 0.3609 0.4577 1\n O O19 1 0.3609 0.9398 0.9577 1\n O O20 1 0.6369 0.0611 0.6134 1\n O O21 1 0.0611 0.6369 0.1134 1\n O O22 1 0.9403 0.3620 0.7776 1\n O O23 1 0.3620 0.9403 0.2776 1\n O O24 1 0.6410 0.0580 0.9334 1\n O O25 1 0.0580 0.6410 0.4334 1\n O O26 1 0.7318 0.2684 0.9509 1\n O O27 1 0.2684 0.7318 0.4509 1\n O O28 1 0.8962 0.1039 0.6628 1\n O O29 1 0.1039 0.8962 0.1628 1\n O O30 1 0.2708 0.9151 0.6561 1\n O O31 1 0.9151 0.2708 0.1561 1\n O O32 1 0.0853 0.7286 0.7509 1\n O O33 1 0.7286 0.0853 0.2509 1\n O O34 1 0.3374 0.0830 0.5892 1\n O O35 1 0.0830 0.3374 0.0892 1\n O O36 1 0.9173 0.6622 0.7996 1\n O O37 1 0.6622 0.9173 0.2996 1\n", "output": "data_image0\n_chemical_formula_structural S6N4O28\n_chemical_formula_sum \"S6 N4 O28\"\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1.0000 0.7257 0.2744 0.7624 1.0000\n S S2 1.0000 0.2744 0.7257 0.2624 1.0000\n S S3 1.0000 0.8251 0.4676 0.6195 1.0000\n S S4 1.0000 0.4676 0.8251 0.1195 1.0000\n S S5 1.0000 0.4172 0.1840 0.6477 1.0000\n S S6 1.0000 0.1745 0.5328 0.2721 1.0000\n N N1 1.0000 0.3079 0.9956 0.6233 1.0000\n N N2 1.0000 0.9956 0.3079 0.1233 1.0000\n N N3 1.0000 0.0047 0.6917 0.7758 1.0000\n N N4 1.0000 0.6917 0.0047 0.2758 1.0000\n O O1 1.0000 0.6546 0.4680 0.6638 1.0000\n O O2 1.0000 0.4680 0.6546 0.1638 1.0000\n O O3 1.0000 0.5321 0.3451 0.7273 1.0000\n O O4 1.0000 0.3451 0.5321 0.2273 1.0000\n O O5 1.0000 0.6864 0.6799 0.5995 1.0000\n O O6 1.0000 0.6799 0.6864 0.0995 1.0000\n O O7 1.0000 0.3205 0.3130 0.7918 1.0000\n O O8 1.0000 0.3130 0.3205 0.2918 1.0000\n O O9 1.0000 0.9398 0.3609 0.4577 1.0000\n O O10 1.0000 0.3609 0.9398 0.9577 1.0000\n O O11 1.0000 0.6369 0.0611 0.6134 1.0000\n O O12 1.0000 0.0611 0.6369 0.1134 1.0000\n O O13 1.0000 0.9403 0.3620 0.7776 1.0000\n O O14 1.0000 0.3620 0.9403 0.2776 1.0000\n O O15 1.0000 0.6410 0.0580 0.9334 1.0000\n O O16 1.0000 0.0580 0.6410 0.4334 1.0000\n O O17 1.0000 0.7318 0.2684 0.9509 1.0000\n O O18 1.0000 0.2684 0.7318 0.4509 1.0000\n O O19 1.0000 0.8962 0.1039 0.6628 1.0000\n O O20 1.0000 0.1039 0.8962 0.1628 1.0000\n O O21 1.0000 0.2708 0.9151 0.6561 1.0000\n O O22 1.0000 0.9151 0.2708 0.1561 1.0000\n O O23 1.0000 0.0853 0.7286 0.7509 1.0000\n O O24 1.0000 0.7286 0.0853 0.2509 1.0000\n O O25 1.0000 0.3374 0.0830 0.5892 1.0000\n O O26 1.0000 0.0830 0.3374 0.0892 1.0000\n O O27 1.0000 0.9173 0.6622 0.7996 1.0000\n O O28 1.0000 0.6622 0.9173 0.2996 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a7864459-8db8-46d4-afc0-7f853fee9ae5", "mp_id": "mp-540938", "action_prompt": "Rotate all surrounding atoms within 3.6291 angstrom of the center atom at index 1 by 210.1595 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pb5(IF4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb5(IF4)2\n_chemical_formula_sum 'Pb5 I2 F8'\n_cell_volume 317.4013\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.9940 0.9940 0.9940 1\n Pb Pb1 1 0.6113 0.6113 0.6113 1\n Pb Pb2 1 0.5227 0.5227 0.5227 1\n Pb Pb3 1 0.8067 0.8067 0.8067 1\n Pb Pb4 1 0.0802 0.0802 0.0802 1\n I I5 1 0.2399 0.2399 0.2399 1\n I I6 1 0.3758 0.3758 0.3758 1\n F F7 1 0.8534 0.8534 0.8534 1\n F F8 1 0.7583 0.7583 0.7583 1\n F F9 1 0.6600 0.6600 0.6600 1\n F F10 1 0.4810 0.4810 0.4810 1\n F F11 1 0.1203 0.1203 0.1203 1\n F F12 1 0.9525 0.9525 0.9525 1\n F F13 1 0.3070 0.3070 0.3070 1\n F F14 1 0.1708 0.1708 0.1708 1\n", "output": "data_image0\n_chemical_formula_structural Pb5I2F8\n_chemical_formula_sum \"Pb5 I2 F8\"\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.9940 0.9940 0.9940 1.0000\n Pb Pb2 1.0000 0.6113 0.6113 0.6113 1.0000\n Pb Pb3 1.0000 0.5227 0.5227 0.5227 1.0000\n Pb Pb4 1.0000 0.8067 0.8067 0.8067 1.0000\n Pb Pb5 1.0000 0.0802 0.0802 0.0802 1.0000\n I I1 1.0000 0.8888 0.2529 0.6118 1.0000\n I I2 1.0000 0.3758 0.3758 0.3758 1.0000\n F F1 1.0000 0.8534 0.8534 0.8534 1.0000\n F F2 1.0000 0.7583 0.7583 0.7583 1.0000\n F F3 1.0000 0.8371 0.5271 0.6112 1.0000\n F F4 1.0000 0.4810 0.4810 0.4810 1.0000\n F F5 1.0000 0.1203 0.1203 0.1203 1.0000\n F F6 1.0000 0.1940 0.0217 0.6107 1.0000\n F F7 1.0000 0.2003 0.1368 0.6117 1.0000\n F F8 1.0000 0.1708 0.1708 0.1708 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b91de8fb-c601-4766-8a0a-404c901aa367", "mp_id": "mp-540977", "action_prompt": "Rotate all surrounding atoms within 3.0901 angstrom of the center atom at index 20 by 151.4126 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi5IO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi5IO7\n_chemical_formula_sum 'Bi10 I2 O14'\n_cell_volume 498.4016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.7951 0.7951 0.3682 1\n Bi Bi1 1 0.2049 0.2049 0.6318 1\n Bi Bi2 1 0.3961 0.3961 0.1266 1\n Bi Bi3 1 0.6039 0.6039 0.8734 1\n Bi Bi4 1 0.4691 0.4691 0.3642 1\n Bi Bi5 1 0.5309 0.5309 0.6358 1\n Bi Bi6 1 0.1223 0.1223 0.4086 1\n Bi Bi7 1 0.8777 0.8777 0.5914 1\n Bi Bi8 1 0.7392 0.7392 0.1313 1\n Bi Bi9 1 0.2608 0.2608 0.8687 1\n I I10 1 0.9291 0.9291 0.8748 1\n I I11 1 0.0709 0.0709 0.1252 1\n O O12 1 0.1501 0.1501 0.8333 1\n O O13 1 0.8499 0.8499 0.1667 1\n O O14 1 0.6264 0.6264 0.7025 1\n O O15 1 0.3736 0.3736 0.2975 1\n O O16 1 0.2839 0.2839 0.1153 1\n O O17 1 0.7161 0.7161 0.8847 1\n O O18 1 0.9291 0.9291 0.4127 1\n O O19 1 0.0709 0.0709 0.5873 1\n O O20 1 0.2277 0.2277 0.4392 1\n O O21 1 0.7723 0.7723 0.5608 1\n O O22 1 0.3021 0.3021 0.7045 1\n O O23 1 0.6979 0.6979 0.2955 1\n O O24 1 0.4139 0.4139 0.5284 1\n O O25 1 0.5861 0.5861 0.4716 1\n", "output": "data_image0\n_chemical_formula_structural Bi10I2O14\n_chemical_formula_sum \"Bi10 I2 O14\"\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.8161 0.6425 0.4155 1.0000\n Bi Bi2 1.0000 0.0511 0.5317 0.2676 1.0000\n Bi Bi3 1.0000 0.3961 0.3961 0.1266 1.0000\n Bi Bi4 1.0000 0.6039 0.6039 0.8734 1.0000\n Bi Bi5 1.0000 0.4691 0.4691 0.3642 1.0000\n Bi Bi6 1.0000 0.5309 0.5309 0.6358 1.0000\n Bi Bi7 1.0000 0.9587 0.2717 0.4834 1.0000\n Bi Bi8 1.0000 0.8777 0.8777 0.5914 1.0000\n Bi Bi9 1.0000 0.7392 0.7392 0.1313 1.0000\n Bi Bi10 1.0000 0.2608 0.2608 0.8687 1.0000\n I I1 1.0000 0.9291 0.9291 0.8748 1.0000\n I I2 1.0000 0.0709 0.0709 0.1252 1.0000\n O O1 1.0000 0.1501 0.1501 0.8333 1.0000\n O O2 1.0000 0.8499 0.8499 0.1667 1.0000\n O O3 1.0000 0.6264 0.6264 0.7025 1.0000\n O O4 1.0000 0.7093 0.8948 0.5454 1.0000\n O O5 1.0000 0.2839 0.2839 0.1153 1.0000\n O O6 1.0000 0.7161 0.7161 0.8847 1.0000\n O O7 1.0000 0.9291 0.9291 0.4127 1.0000\n O O8 1.0000 0.7124 0.5793 0.3289 1.0000\n O O9 1.0000 0.2277 0.2277 0.4392 1.0000\n O O10 1.0000 0.6395 0.9465 0.2439 1.0000\n O O11 1.0000 0.3021 0.3021 0.7045 1.0000\n O O12 1.0000 0.5943 0.6172 0.4968 1.0000\n O O13 1.0000 0.4139 0.4139 0.5284 1.0000\n O O14 1.0000 0.5861 0.5861 0.4716 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d5d478d0-405d-4492-b7cc-6dcee5ec86a1", "mp_id": "mp-541595", "action_prompt": "Rotate all surrounding atoms within 2.7630 angstrom of the center atom at index 8 by 156.5524 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co3W3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W3N\n_chemical_formula_sum 'Co12 W12 N4'\n_cell_volume 337.3347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3316 0.0052 0.3316 1\n Co Co1 1 0.9184 0.9184 0.2448 1\n Co Co2 1 0.2448 0.9184 0.9184 1\n Co Co3 1 0.9184 0.9184 0.9184 1\n Co Co4 1 0.0052 0.3316 0.3316 1\n Co Co5 1 0.3316 0.3316 0.3316 1\n Co Co6 1 0.3316 0.3316 0.0052 1\n Co Co7 1 0.9184 0.2448 0.9184 1\n Co Co8 1 0.1250 0.6250 0.1250 1\n Co Co9 1 0.1250 0.1250 0.6250 1\n Co Co10 1 0.6250 0.1250 0.1250 1\n Co Co11 1 0.1250 0.1250 0.1250 1\n W W12 1 0.9542 0.9542 0.5458 1\n W W13 1 0.7042 0.2958 0.2958 1\n W W14 1 0.2958 0.7042 0.7042 1\n W W15 1 0.7042 0.7042 0.2958 1\n W W16 1 0.7042 0.2958 0.7042 1\n W W17 1 0.2958 0.7042 0.2958 1\n W W18 1 0.5458 0.9542 0.5458 1\n W W19 1 0.5458 0.9542 0.9542 1\n W W20 1 0.9542 0.5458 0.5458 1\n W W21 1 0.9542 0.5458 0.9542 1\n W W22 1 0.2958 0.2958 0.7042 1\n W W23 1 0.5458 0.5458 0.9542 1\n N N24 1 0.6250 0.1250 0.6250 1\n N N25 1 0.6250 0.6250 0.1250 1\n N N26 1 0.1250 0.6250 0.6250 1\n N N27 1 0.6250 0.6250 0.6250 1\n", "output": "data_image0\n_chemical_formula_structural Co12W12N4\n_chemical_formula_sum \"Co12 W12 N4\"\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3316 0.0052 0.3316 1.0000\n Co Co2 1.0000 0.3390 0.4477 0.8744 1.0000\n Co Co3 1.0000 0.2164 0.7320 0.1617 1.0000\n Co Co4 1.0000 0.8900 0.7320 0.1617 1.0000\n Co Co5 1.0000 0.8516 0.9401 0.0302 1.0000\n Co Co6 1.0000 0.1780 0.9401 0.0302 1.0000\n Co Co7 1.0000 0.9110 0.8023 0.3756 1.0000\n Co Co8 1.0000 0.9184 0.2448 0.9184 1.0000\n Co Co9 1.0000 0.1250 0.6250 0.1250 1.0000\n Co Co10 1.0000 0.1250 0.1250 0.6250 1.0000\n Co Co11 1.0000 0.6250 0.1250 0.1250 1.0000\n Co Co12 1.0000 0.1250 0.1250 0.1250 1.0000\n W W1 1.0000 0.9542 0.9542 0.5458 1.0000\n W W2 1.0000 0.7042 0.2958 0.2958 1.0000\n W W3 1.0000 0.8567 0.8079 0.4787 1.0000\n W W4 1.0000 0.9310 0.6355 0.9109 1.0000\n W W5 1.0000 0.7042 0.2958 0.7042 1.0000\n W W6 1.0000 0.5226 0.6355 0.9109 1.0000\n W W7 1.0000 0.5458 0.9542 0.5458 1.0000\n W W8 1.0000 0.5458 0.9542 0.9542 1.0000\n W W9 1.0000 0.2113 0.8641 0.7132 1.0000\n W W10 1.0000 0.5455 0.0365 0.2810 1.0000\n W W11 1.0000 0.2958 0.2958 0.7042 1.0000\n W W12 1.0000 0.1370 0.0365 0.2810 1.0000\n N N1 1.0000 0.6250 0.1250 0.6250 1.0000\n N N2 1.0000 0.6250 0.6250 0.1250 1.0000\n N N3 1.0000 0.1250 0.6250 0.6250 1.0000\n N N4 1.0000 0.6250 0.6250 0.6250 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "451ad0c4-a36d-47e0-9971-6d75d0df5e63", "mp_id": "mp-541619", "action_prompt": "Rotate all surrounding atoms within 2.8592 angstrom of the center atom at index 22 by 167.0978 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TeO3\n_chemical_formula_sum 'Na8 Te4 O12'\n_cell_volume 340.3834\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4122 0.7545 0.1405 1\n Na Na1 1 0.9122 0.2455 0.3595 1\n Na Na2 1 0.5878 0.2455 0.8595 1\n Na Na3 1 0.0878 0.7545 0.6405 1\n Na Na4 1 0.2455 0.2559 0.4048 1\n Na Na5 1 0.7455 0.7441 0.0952 1\n Na Na6 1 0.7545 0.7441 0.5952 1\n Na Na7 1 0.2545 0.2559 0.9048 1\n Te Te8 1 0.0819 0.7403 0.1652 1\n Te Te9 1 0.5819 0.2597 0.3348 1\n Te Te10 1 0.9181 0.2597 0.8348 1\n Te Te11 1 0.4181 0.7403 0.6652 1\n O O12 1 0.2167 0.7714 0.3540 1\n O O13 1 0.7167 0.2286 0.1460 1\n O O14 1 0.7833 0.2286 0.6460 1\n O O15 1 0.2833 0.7714 0.8540 1\n O O16 1 0.4363 0.2490 0.1641 1\n O O17 1 0.9363 0.7510 0.3359 1\n O O18 1 0.5637 0.7510 0.8359 1\n O O19 1 0.0637 0.2490 0.6641 1\n O O20 1 0.0945 0.3598 0.1487 1\n O O21 1 0.5945 0.6402 0.3513 1\n O O22 1 0.9055 0.6402 0.8513 1\n O O23 1 0.4055 0.3598 0.6487 1\n", "output": "data_image0\n_chemical_formula_structural Na8Te4O12\n_chemical_formula_sum \"Na8 Te4 O12\"\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4122 0.7545 0.1405 1.0000\n Na Na2 1.0000 0.9122 0.2455 0.3595 1.0000\n Na Na3 1.0000 0.5878 0.2455 0.8595 1.0000\n Na Na4 1.0000 0.0878 0.4645 0.0400 1.0000\n Na Na5 1.0000 0.2455 0.2559 0.4048 1.0000\n Na Na6 1.0000 0.7455 0.3061 0.5775 1.0000\n Na Na7 1.0000 0.7545 0.4606 0.0862 1.0000\n Na Na8 1.0000 0.2545 0.2559 0.9048 1.0000\n Te Te1 1.0000 0.0819 0.3314 0.5094 1.0000\n Te Te2 1.0000 0.5819 0.2597 0.3348 1.0000\n Te Te3 1.0000 0.9181 0.0029 0.9290 1.0000\n Te Te4 1.0000 0.4181 0.7403 0.6652 1.0000\n O O1 1.0000 0.2167 0.7714 0.3540 1.0000\n O O2 1.0000 0.7167 0.2286 0.1460 1.0000\n O O3 1.0000 0.7833 0.9747 0.1196 1.0000\n O O4 1.0000 0.2833 0.7714 0.8540 1.0000\n O O5 1.0000 0.4363 0.2490 0.1641 1.0000\n O O6 1.0000 0.9363 0.7510 0.3359 1.0000\n O O7 1.0000 0.5637 0.7510 0.8359 1.0000\n O O8 1.0000 0.0637 0.9605 0.0985 1.0000\n O O9 1.0000 0.0945 0.3598 0.1487 1.0000\n O O10 1.0000 0.5945 0.6402 0.3513 1.0000\n O O11 1.0000 0.9055 0.6402 0.8513 1.0000\n O O12 1.0000 0.4055 0.3598 0.6487 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "237c5bf7-ce83-4c47-858f-8d153f29e71f", "mp_id": "mp-541894", "action_prompt": "Rotate all surrounding atoms within 2.9030 angstrom of the center atom at index 15 by 249.4365 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr2Co3Ge5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Co3Ge5\n_chemical_formula_sum 'Pr4 Co6 Ge10'\n_cell_volume 348.3162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.1285 0.8667 0.2618 1\n Pr Pr1 1 0.8715 0.1333 0.7382 1\n Pr Pr2 1 0.3952 0.6333 0.7618 1\n Pr Pr3 1 0.6048 0.3667 0.2382 1\n Co Co4 1 0.7447 0.6356 0.1090 1\n Co Co5 1 0.2553 0.3644 0.8910 1\n Co Co6 1 0.4734 0.8644 0.6090 1\n Co Co7 1 0.5266 0.1356 0.3910 1\n Co Co8 1 0.0000 0.7500 0.7500 1\n Co Co9 1 0.0000 0.2500 0.2500 1\n Ge Ge10 1 0.7641 0.5141 0.7500 1\n Ge Ge11 1 0.2359 0.9859 0.7500 1\n Ge Ge12 1 0.2359 0.4859 0.2500 1\n Ge Ge13 1 0.7641 0.0141 0.2500 1\n Ge Ge14 1 0.9427 0.5986 0.3441 1\n Ge Ge15 1 0.0573 0.4014 0.6559 1\n Ge Ge16 1 0.7455 0.9014 0.8441 1\n Ge Ge17 1 0.2545 0.0986 0.1559 1\n Ge Ge18 1 0.5000 0.7500 0.2500 1\n Ge Ge19 1 0.5000 0.2500 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Pr4Co6Ge10\n_chemical_formula_sum \"Pr4 Co6 Ge10\"\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.1285 0.8667 0.2618 1.0000\n Pr Pr2 1.0000 0.8715 0.1333 0.7382 1.0000\n Pr Pr3 1.0000 0.3952 0.6333 0.7618 1.0000\n Pr Pr4 1.0000 0.6048 0.3667 0.2382 1.0000\n Co Co1 1.0000 0.7447 0.6356 0.1090 1.0000\n Co Co2 1.0000 0.0804 0.9878 0.3777 1.0000\n Co Co3 1.0000 0.4734 0.8644 0.6090 1.0000\n Co Co4 1.0000 0.5266 0.1356 0.3910 1.0000\n Co Co5 1.0000 0.3914 0.6206 0.2105 1.0000\n Co Co6 1.0000 0.0575 0.4724 0.1900 1.0000\n Ge Ge1 1.0000 0.5839 0.6572 0.5819 1.0000\n Ge Ge2 1.0000 0.2359 0.9859 0.7500 1.0000\n Ge Ge3 1.0000 0.2359 0.4859 0.2500 1.0000\n Ge Ge4 1.0000 0.2500 0.5090 0.5615 1.0000\n Ge Ge5 1.0000 0.9427 0.5986 0.3441 1.0000\n Ge Ge6 1.0000 0.0573 0.4014 0.6559 1.0000\n Ge Ge7 1.0000 0.7455 0.9014 0.8441 1.0000\n Ge Ge8 1.0000 0.2545 0.0986 0.1559 1.0000\n Ge Ge9 1.0000 0.5000 0.7500 0.2500 1.0000\n Ge Ge10 1.0000 0.5000 0.2500 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c6c9d46-3678-4a52-8122-80471cbfea28", "mp_id": "mp-541991", "action_prompt": "Rotate all surrounding atoms within 1.9486 angstrom of the center atom at index 17 by 313.5019 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu6 Mo6 O24'\n_cell_volume 535.0786\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5470 0.6999 0.4872 1\n Cu Cu1 1 0.7483 0.3008 0.0888 1\n Cu Cu2 1 0.2517 0.6992 0.9112 1\n Cu Cu3 1 0.9671 0.8929 0.7418 1\n Cu Cu4 1 0.0329 0.1071 0.2582 1\n Cu Cu5 1 0.4530 0.3001 0.5128 1\n Mo Mo6 1 0.9977 0.2792 0.6093 1\n Mo Mo7 1 0.4949 0.9722 0.7506 1\n Mo Mo8 1 0.6955 0.5884 0.8429 1\n Mo Mo9 1 0.0023 0.7208 0.3907 1\n Mo Mo10 1 0.5051 0.0278 0.2494 1\n Mo Mo11 1 0.3045 0.4116 0.1571 1\n O O12 1 0.5675 0.8856 0.3583 1\n O O13 1 0.5584 0.5002 0.6582 1\n O O14 1 0.9889 0.8986 0.3092 1\n O O15 1 0.4325 0.1144 0.6417 1\n O O16 1 0.6566 0.0806 0.9167 1\n O O17 1 0.6624 0.8507 0.6829 1\n O O18 1 0.7464 0.4308 0.9386 1\n O O19 1 0.7519 0.1433 0.2255 1\n O O20 1 0.9036 0.5510 0.2546 1\n O O21 1 0.2481 0.8567 0.7745 1\n O O22 1 0.0964 0.4490 0.7454 1\n O O23 1 0.8454 0.7081 0.5125 1\n O O24 1 0.0111 0.1014 0.6908 1\n O O25 1 0.3434 0.9194 0.0833 1\n O O26 1 0.2536 0.5692 0.0614 1\n O O27 1 0.4611 0.3029 0.0829 1\n O O28 1 0.2734 0.7273 0.4933 1\n O O29 1 0.5389 0.6971 0.9171 1\n O O30 1 0.7266 0.2727 0.5067 1\n O O31 1 0.9545 0.7270 0.8668 1\n O O32 1 0.3376 0.1493 0.3171 1\n O O33 1 0.4416 0.4998 0.3418 1\n O O34 1 0.0455 0.2730 0.1332 1\n O O35 1 0.1546 0.2919 0.4875 1\n", "output": "data_image0\n_chemical_formula_structural Cu6Mo6O24\n_chemical_formula_sum \"Cu6 Mo6 O24\"\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5470 0.6999 0.4872 1.0000\n Cu Cu2 1.0000 0.7483 0.3008 0.0888 1.0000\n Cu Cu3 1.0000 0.2517 0.6992 0.9112 1.0000\n Cu Cu4 1.0000 0.8912 0.0418 0.7418 1.0000\n Cu Cu5 1.0000 0.0329 0.1071 0.2582 1.0000\n Cu Cu6 1.0000 0.4530 0.3001 0.5128 1.0000\n Mo Mo1 1.0000 0.9977 0.2792 0.6093 1.0000\n Mo Mo2 1.0000 0.4286 0.8064 0.7506 1.0000\n Mo Mo3 1.0000 0.6955 0.5884 0.8429 1.0000\n Mo Mo4 1.0000 0.0023 0.7208 0.3907 1.0000\n Mo Mo5 1.0000 0.5051 0.0278 0.2494 1.0000\n Mo Mo6 1.0000 0.3045 0.4116 0.1571 1.0000\n O O1 1.0000 0.5675 0.8856 0.3583 1.0000\n O O2 1.0000 0.5584 0.5002 0.6582 1.0000\n O O3 1.0000 0.9889 0.8986 0.3092 1.0000\n O O4 1.0000 0.4325 0.1144 0.6417 1.0000\n O O5 1.0000 0.6566 0.0806 0.9167 1.0000\n O O6 1.0000 0.6624 0.8507 0.6829 1.0000\n O O7 1.0000 0.7464 0.4308 0.9386 1.0000\n O O8 1.0000 0.7519 0.1433 0.2255 1.0000\n O O9 1.0000 0.9036 0.5510 0.2546 1.0000\n O O10 1.0000 0.2481 0.8567 0.7745 1.0000\n O O11 1.0000 0.0964 0.4490 0.7454 1.0000\n O O12 1.0000 0.8454 0.7081 0.5125 1.0000\n O O13 1.0000 0.0111 0.1014 0.6908 1.0000\n O O14 1.0000 0.3434 0.9194 0.0833 1.0000\n O O15 1.0000 0.2536 0.5692 0.0614 1.0000\n O O16 1.0000 0.4611 0.3029 0.0829 1.0000\n O O17 1.0000 0.2734 0.7273 0.4933 1.0000\n O O18 1.0000 0.5389 0.6971 0.9171 1.0000\n O O19 1.0000 0.7266 0.2727 0.5067 1.0000\n O O20 1.0000 0.9545 0.7270 0.8668 1.0000\n O O21 1.0000 0.3376 0.1493 0.3171 1.0000\n O O22 1.0000 0.4416 0.4998 0.3418 1.0000\n O O23 1.0000 0.0455 0.2730 0.1332 1.0000\n O O24 1.0000 0.1546 0.2919 0.4875 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c954ad64-eade-46f9-bf57-7eafe6560b91", "mp_id": "mp-542024", "action_prompt": "Rotate all surrounding atoms within 2.5293 angstrom of the center atom at index 18 by 185.6678 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sc2GaB2Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2GaB2Rh5\n_chemical_formula_sum 'Sc4 Ga2 B4 Rh10'\n_cell_volume 269.2608\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.8251 0.3251 0.0000 1\n Sc Sc1 1 0.3251 0.1749 0.0000 1\n Sc Sc2 1 0.6749 0.8251 0.0000 1\n Sc Sc3 1 0.1749 0.6749 0.0000 1\n Ga Ga4 1 0.0000 0.0000 0.0000 1\n Ga Ga5 1 0.5000 0.5000 0.0000 1\n B B6 1 0.6247 0.1247 0.0000 1\n B B7 1 0.1247 0.3753 0.0000 1\n B B8 1 0.8753 0.6247 0.0000 1\n B B9 1 0.3753 0.8753 0.0000 1\n Rh Rh10 1 0.0710 0.2166 0.5000 1\n Rh Rh11 1 0.2166 0.9290 0.5000 1\n Rh Rh12 1 0.7834 0.0710 0.5000 1\n Rh Rh13 1 0.9290 0.7834 0.5000 1\n Rh Rh14 1 0.4290 0.7166 0.5000 1\n Rh Rh15 1 0.5710 0.2834 0.5000 1\n Rh Rh16 1 0.7166 0.5710 0.5000 1\n Rh Rh17 1 0.2834 0.4290 0.5000 1\n Rh Rh18 1 0.5000 0.0000 0.5000 1\n Rh Rh19 1 0.0000 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Sc4Ga2B4Rh10\n_chemical_formula_sum \"Sc4 Ga2 B4 Rh10\"\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.8251 0.3251 0.0000 1.0000\n Sc Sc2 1.0000 0.3251 0.1749 0.0000 1.0000\n Sc Sc3 1.0000 0.6749 0.8251 0.0000 1.0000\n Sc Sc4 1.0000 0.1749 0.6749 0.0000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.5000 0.0000 1.0000\n B B1 1.0000 0.6247 0.8597 0.9602 1.0000\n B B2 1.0000 0.1247 0.3753 0.0000 1.0000\n B B3 1.0000 0.8753 0.6247 0.0000 1.0000\n B B4 1.0000 0.3753 0.1127 0.7353 1.0000\n Rh Rh1 1.0000 0.0710 0.2166 0.5000 1.0000\n Rh Rh2 1.0000 0.2166 0.9290 0.5000 1.0000\n Rh Rh3 1.0000 0.7834 0.0710 0.5000 1.0000\n Rh Rh4 1.0000 0.9290 0.7834 0.5000 1.0000\n Rh Rh5 1.0000 0.4290 0.7166 0.5000 1.0000\n Rh Rh6 1.0000 0.5710 0.2834 0.5000 1.0000\n Rh Rh7 1.0000 0.7166 0.5710 0.5000 1.0000\n Rh Rh8 1.0000 0.2834 0.4290 0.5000 1.0000\n Rh Rh9 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh10 1.0000 0.0000 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b525ec28-73c5-4dca-b2e5-d2b9d41e0df3", "mp_id": "mp-542151", "action_prompt": "Rotate all surrounding atoms within 2.8976 angstrom of the center atom at index 20 by 244.5966 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V2Ni3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Ni3O8\n_chemical_formula_sum 'V4 Ni6 O16'\n_cell_volume 273.9843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1246 0.7508 0.6183 1\n V V1 1 0.8754 0.2492 0.3817 1\n V V2 1 0.3754 0.2492 0.1183 1\n V V3 1 0.6246 0.7508 0.8817 1\n Ni Ni4 1 0.5000 0.0000 0.5000 1\n Ni Ni5 1 1.0000 -0.0000 1.0000 1\n Ni Ni6 1 0.1195 0.2610 0.7500 1\n Ni Ni7 1 0.3805 0.7390 0.2500 1\n Ni Ni8 1 0.8805 0.7390 0.2500 1\n Ni Ni9 1 0.6195 0.2610 0.7500 1\n O O10 1 0.5002 0.9996 0.7456 1\n O O11 1 0.4998 0.0004 0.2544 1\n O O12 1 0.0002 0.9996 0.7544 1\n O O13 1 0.9998 0.0004 0.2456 1\n O O14 1 0.7527 0.4946 0.7684 1\n O O15 1 0.2473 0.5054 0.2316 1\n O O16 1 0.7473 0.5054 0.2684 1\n O O17 1 0.2527 0.4946 0.7316 1\n O O18 1 0.3560 0.7630 0.4970 1\n O O19 1 0.1189 0.2371 0.5030 1\n O O20 1 0.1440 0.2370 0.9971 1\n O O21 1 0.3811 0.7629 0.0030 1\n O O22 1 0.6440 0.2370 0.5030 1\n O O23 1 0.8811 0.7629 0.4970 1\n O O24 1 0.8560 0.7630 0.0029 1\n O O25 1 0.6189 0.2371 0.9970 1\n", "output": "data_image0\n_chemical_formula_structural V4Ni6O16\n_chemical_formula_sum \"V4 Ni6 O16\"\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1246 0.7508 0.6183 1.0000\n V V2 1.0000 0.8754 0.2492 0.3817 1.0000\n V V3 1.0000 0.1664 0.0100 0.1183 1.0000\n V V4 1.0000 0.6246 0.7508 0.8817 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.0221 0.7536 1.0000 1.0000\n Ni Ni3 1.0000 0.1696 0.2384 0.7500 1.0000\n Ni Ni4 1.0000 0.3805 0.7390 0.2500 1.0000\n Ni Ni5 1.0000 0.8805 0.7390 0.2500 1.0000\n Ni Ni6 1.0000 0.6195 0.2610 0.7500 1.0000\n O O1 1.0000 0.0024 0.2207 0.7456 1.0000\n O O2 1.0000 0.8956 0.1169 0.2544 1.0000\n O O3 1.0000 0.9832 0.6877 0.7544 1.0000\n O O4 1.0000 0.9149 0.6499 0.2456 1.0000\n O O5 1.0000 0.4528 0.4376 0.7684 1.0000\n O O6 1.0000 0.4453 0.9000 0.2316 1.0000\n O O7 1.0000 0.7473 0.5054 0.2684 1.0000\n O O8 1.0000 0.2527 0.4946 0.7316 1.0000\n O O9 1.0000 0.3560 0.7630 0.4970 1.0000\n O O10 1.0000 0.1189 0.2371 0.5030 1.0000\n O O11 1.0000 0.1440 0.2370 0.9971 1.0000\n O O12 1.0000 0.7357 0.5441 0.0030 1.0000\n O O13 1.0000 0.6440 0.2370 0.5030 1.0000\n O O14 1.0000 0.8811 0.7629 0.4970 1.0000\n O O15 1.0000 0.8560 0.7630 0.0029 1.0000\n O O16 1.0000 0.1624 0.7935 0.9970 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4540036e-490d-4ba3-969f-b57bf16f0a7d", "mp_id": "mp-542342", "action_prompt": "Rotate all surrounding atoms within 3.5083 angstrom of the center atom at index 8 by 124.2637 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy5Ga3\n_chemical_formula_sum 'Dy10 Ga6'\n_cell_volume 406.7834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.5000 0.5000 0.0000 1\n Dy Dy2 1 0.3173 0.8173 0.2947 1\n Dy Dy3 1 0.4774 0.3173 0.2947 1\n Dy Dy4 1 0.8173 0.9774 0.2947 1\n Dy Dy5 1 0.5226 0.6827 0.7053 1\n Dy Dy6 1 0.1827 0.0226 0.7053 1\n Dy Dy7 1 0.0226 0.5226 0.7053 1\n Dy Dy8 1 0.6827 0.1827 0.7053 1\n Dy Dy9 1 0.9774 0.4774 0.2947 1\n Ga Ga10 1 0.2500 0.2500 0.5000 1\n Ga Ga11 1 0.7500 0.7500 0.5000 1\n Ga Ga12 1 0.3788 0.8788 0.0000 1\n Ga Ga13 1 0.1212 0.3788 -0.0000 1\n Ga Ga14 1 0.8788 0.6212 0.0000 1\n Ga Ga15 1 0.6212 0.1212 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Dy10Ga6\n_chemical_formula_sum \"Dy10 Ga6\"\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.4583 0.4038 0.8073 1.0000\n Dy Dy2 1.0000 0.4004 0.1273 0.2544 1.0000\n Dy Dy3 1.0000 0.1306 0.0667 0.7933 1.0000\n Dy Dy4 1.0000 0.4774 0.3173 0.2947 1.0000\n Dy Dy5 1.0000 0.8173 0.9774 0.2947 1.0000\n Dy Dy6 1.0000 0.5226 0.6827 0.7053 1.0000\n Dy Dy7 1.0000 0.1827 0.0226 0.7053 1.0000\n Dy Dy8 1.0000 0.0226 0.5226 0.7053 1.0000\n Dy Dy9 1.0000 0.6827 0.1827 0.7053 1.0000\n Dy Dy10 1.0000 0.9774 0.4774 0.2947 1.0000\n Ga Ga1 1.0000 0.9356 0.2629 0.5258 1.0000\n Ga Ga2 1.0000 0.8777 0.9865 0.9729 1.0000\n Ga Ga3 1.0000 0.3788 0.8788 0.0000 1.0000\n Ga Ga4 1.0000 0.4567 0.8315 0.9055 1.0000\n Ga Ga5 1.0000 0.3565 0.4179 0.5931 1.0000\n Ga Ga6 1.0000 0.3988 0.7975 0.3527 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "30e31c9f-b965-4ae4-ae8b-c5ffe6659ee2", "mp_id": "mp-542435", "action_prompt": "Rotate all surrounding atoms within 2.6193 angstrom of the center atom at index 10 by 75.2068 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3ScN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3ScN2\n_chemical_formula_sum 'Li24 Sc8 N16'\n_cell_volume 497.4472\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5374 0.2742 0.5423 1\n Li Li1 1 0.7632 0.2680 0.2258 1\n Li Li2 1 0.9951 0.9577 0.2320 1\n Li Li3 1 0.9577 0.2320 0.9951 1\n Li Li4 1 0.5049 0.7368 0.9626 1\n Li Li5 1 0.5423 0.5374 0.2742 1\n Li Li6 1 0.2742 0.5423 0.5374 1\n Li Li7 1 0.2258 0.7632 0.2680 1\n Li Li8 1 0.7368 0.9626 0.5049 1\n Li Li9 1 0.2320 0.9951 0.9577 1\n Li Li10 1 0.9626 0.5049 0.7368 1\n Li Li11 1 0.2680 0.2258 0.7632 1\n Li Li12 1 0.4626 0.7258 0.4577 1\n Li Li13 1 0.2368 0.7320 0.7742 1\n Li Li14 1 0.0049 0.0423 0.7680 1\n Li Li15 1 0.0423 0.7680 0.0049 1\n Li Li16 1 0.4951 0.2632 0.0374 1\n Li Li17 1 0.4577 0.4626 0.7258 1\n Li Li18 1 0.7258 0.4577 0.4626 1\n Li Li19 1 0.7742 0.2368 0.7320 1\n Li Li20 1 0.2632 0.0374 0.4951 1\n Li Li21 1 0.7680 0.0049 0.0423 1\n Li Li22 1 0.0374 0.4951 0.2632 1\n Li Li23 1 0.7320 0.7742 0.2368 1\n Sc Sc24 1 0.5000 0.0000 0.2441 1\n Sc Sc25 1 0.0000 0.2441 0.5000 1\n Sc Sc26 1 0.2559 0.2559 0.2559 1\n Sc Sc27 1 0.2441 0.5000 -0.0000 1\n Sc Sc28 1 0.5000 -0.0000 0.7559 1\n Sc Sc29 1 0.0000 0.7559 0.5000 1\n Sc Sc30 1 0.7441 0.7441 0.7441 1\n Sc Sc31 1 0.7559 0.5000 0.0000 1\n N N32 1 0.5000 0.0000 -0.0000 1\n N N33 1 -0.0000 0.0000 0.5000 1\n N N34 1 0.5000 0.5000 0.5000 1\n N N35 1 -0.0000 0.5000 -0.0000 1\n N N36 1 0.4884 0.7500 0.2384 1\n N N37 1 0.2384 0.4884 0.7500 1\n N N38 1 0.2500 0.2616 0.0116 1\n N N39 1 0.2616 0.0116 0.2500 1\n N N40 1 0.7500 0.2384 0.4884 1\n N N41 1 0.0116 0.2500 0.2616 1\n N N42 1 0.5116 0.2500 0.7616 1\n N N43 1 0.7616 0.5116 0.2500 1\n N N44 1 0.7500 0.7384 0.9884 1\n N N45 1 0.7384 0.9884 0.7500 1\n N N46 1 0.2500 0.7616 0.5116 1\n N N47 1 0.9884 0.7500 0.7384 1\n", "output": "data_image0\n_chemical_formula_structural Li24Sc8N16\n_chemical_formula_sum \"Li24 Sc8 N16\"\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5374 0.2742 0.5423 1.0000\n Li Li2 1.0000 0.7632 0.2680 0.2258 1.0000\n Li Li3 1.0000 0.9951 0.9577 0.2320 1.0000\n Li Li4 1.0000 0.9577 0.2320 0.9951 1.0000\n Li Li5 1.0000 0.5049 0.7368 0.9626 1.0000\n Li Li6 1.0000 0.5423 0.5374 0.2742 1.0000\n Li Li7 1.0000 0.2742 0.5423 0.5374 1.0000\n Li Li8 1.0000 0.2258 0.7632 0.2680 1.0000\n Li Li9 1.0000 0.7368 0.9626 0.5049 1.0000\n Li Li10 1.0000 0.2320 0.9951 0.9577 1.0000\n Li Li11 1.0000 0.9626 0.5049 0.7368 1.0000\n Li Li12 1.0000 0.2680 0.2258 0.7632 1.0000\n Li Li13 1.0000 0.4626 0.7258 0.4577 1.0000\n Li Li14 1.0000 0.3405 0.2000 0.7102 1.0000\n Li Li15 1.0000 0.0049 0.0423 0.7680 1.0000\n Li Li16 1.0000 0.7583 0.4930 0.4547 1.0000\n Li Li17 1.0000 0.4951 0.2632 0.0374 1.0000\n Li Li18 1.0000 0.4577 0.4626 0.7258 1.0000\n Li Li19 1.0000 0.7848 0.6367 0.8204 1.0000\n Li Li20 1.0000 0.9024 0.2963 0.8510 1.0000\n Li Li21 1.0000 0.2632 0.0374 0.4951 1.0000\n Li Li22 1.0000 0.7680 0.0049 0.0423 1.0000\n Li Li23 1.0000 0.0374 0.4951 0.2632 1.0000\n Li Li24 1.0000 0.7320 0.7742 0.2368 1.0000\n Sc Sc1 1.0000 0.5000 0.0000 0.2441 1.0000\n Sc Sc2 1.0000 0.0000 0.2441 0.5000 1.0000\n Sc Sc3 1.0000 0.2559 0.2559 0.2559 1.0000\n Sc Sc4 1.0000 0.2441 0.5000 0.0000 1.0000\n Sc Sc5 1.0000 0.5000 0.0000 0.7559 1.0000\n Sc Sc6 1.0000 1.0000 0.7559 0.5000 1.0000\n Sc Sc7 1.0000 0.7441 0.7441 0.7441 1.0000\n Sc Sc8 1.0000 0.7559 0.5000 0.0000 1.0000\n N N1 1.0000 0.5000 0.0000 0.0000 1.0000\n N N2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N3 1.0000 0.5000 0.5000 0.5000 1.0000\n N N4 1.0000 0.3122 0.6058 0.2117 1.0000\n N N5 1.0000 0.4884 0.7500 0.2384 1.0000\n N N6 1.0000 0.2105 0.9117 0.5964 1.0000\n N N7 1.0000 0.2500 0.2616 0.0116 1.0000\n N N8 1.0000 0.2616 0.0116 0.2500 1.0000\n N N9 1.0000 0.7012 0.3552 0.7220 1.0000\n N N10 1.0000 0.0116 0.2500 0.2616 1.0000\n N N11 1.0000 0.5116 0.2500 0.7616 1.0000\n N N12 1.0000 0.7616 0.5116 0.2500 1.0000\n N N13 1.0000 0.7500 0.7384 0.9884 1.0000\n N N14 1.0000 0.7384 0.9884 0.7500 1.0000\n N N15 1.0000 0.2500 0.7616 0.5116 1.0000\n N N16 1.0000 0.0645 0.7828 0.8041 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4a1546ba-23b0-44f6-a219-83486d950888", "mp_id": "mp-542448", "action_prompt": "Rotate all surrounding atoms within 3.0375 angstrom of the center atom at index 19 by 80.1760 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cs3GaSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3GaSe3\n_chemical_formula_sum 'Cs12 Ga4 Se12'\n_cell_volume 1083.7901\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.9226 0.3546 0.3861 1\n Cs Cs1 1 0.4226 0.6454 0.1139 1\n Cs Cs2 1 0.0774 0.6454 0.6139 1\n Cs Cs3 1 0.5774 0.3546 0.8861 1\n Cs Cs4 1 0.1931 0.1303 0.5860 1\n Cs Cs5 1 0.6931 0.8697 0.9140 1\n Cs Cs6 1 0.8069 0.8697 0.4140 1\n Cs Cs7 1 0.3069 0.1303 0.0860 1\n Cs Cs8 1 0.6287 0.3784 0.4856 1\n Cs Cs9 1 0.1287 0.6216 0.0144 1\n Cs Cs10 1 0.3713 0.6216 0.5144 1\n Cs Cs11 1 0.8713 0.3784 0.9856 1\n Ga Ga12 1 0.9429 0.0678 0.8405 1\n Ga Ga13 1 0.4429 0.9322 0.6595 1\n Ga Ga14 1 0.0571 0.9322 0.1595 1\n Ga Ga15 1 0.5571 0.0678 0.3405 1\n Se Se16 1 0.3958 0.1357 0.3927 1\n Se Se17 1 0.8958 0.8643 0.1073 1\n Se Se18 1 0.6042 0.8643 0.6073 1\n Se Se19 1 0.1042 0.1357 0.8927 1\n Se Se20 1 0.6603 0.3455 0.1956 1\n Se Se21 1 0.1603 0.6545 0.3044 1\n Se Se22 1 0.3397 0.6545 0.8044 1\n Se Se23 1 0.8397 0.3455 0.6956 1\n Se Se24 1 0.5543 0.8891 0.2406 1\n Se Se25 1 0.0543 0.1109 0.2594 1\n Se Se26 1 0.4457 0.1109 0.7594 1\n Se Se27 1 0.9457 0.8891 0.7406 1\n", "output": "data_image0\n_chemical_formula_structural Cs12Ga4Se12\n_chemical_formula_sum \"Cs12 Ga4 Se12\"\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.9226 0.3546 0.3861 1.0000\n Cs Cs2 1.0000 0.4226 0.6454 0.1139 1.0000\n Cs Cs3 1.0000 0.0774 0.6454 0.6139 1.0000\n Cs Cs4 1.0000 0.5774 0.3546 0.8861 1.0000\n Cs Cs5 1.0000 0.1931 0.1303 0.5860 1.0000\n Cs Cs6 1.0000 0.6931 0.8697 0.9140 1.0000\n Cs Cs7 1.0000 0.8069 0.8697 0.4140 1.0000\n Cs Cs8 1.0000 0.3069 0.1303 0.0860 1.0000\n Cs Cs9 1.0000 0.6287 0.3784 0.4856 1.0000\n Cs Cs10 1.0000 0.1287 0.6216 0.0144 1.0000\n Cs Cs11 1.0000 0.3713 0.6216 0.5144 1.0000\n Cs Cs12 1.0000 0.8713 0.3784 0.9856 1.0000\n Ga Ga1 1.0000 0.2137 0.0184 0.6200 1.0000\n Ga Ga2 1.0000 0.4429 0.9322 0.6595 1.0000\n Ga Ga3 1.0000 0.6237 0.4033 0.8386 1.0000\n Ga Ga4 1.0000 0.5571 0.0678 0.3405 1.0000\n Se Se1 1.0000 0.3958 0.1357 0.3927 1.0000\n Se Se2 1.0000 0.8958 0.8643 0.1073 1.0000\n Se Se3 1.0000 0.6042 0.8643 0.6073 1.0000\n Se Se4 1.0000 0.1042 0.1357 0.8927 1.0000\n Se Se5 1.0000 0.6603 0.3455 0.1956 1.0000\n Se Se6 1.0000 0.1603 0.6545 0.3044 1.0000\n Se Se7 1.0000 0.3397 0.6545 0.8044 1.0000\n Se Se8 1.0000 0.8397 0.3455 0.6956 1.0000\n Se Se9 1.0000 0.5543 0.8891 0.2406 1.0000\n Se Se10 1.0000 0.0543 0.1109 0.2594 1.0000\n Se Se11 1.0000 0.4457 0.1109 0.7594 1.0000\n Se Se12 1.0000 0.9457 0.8891 0.7406 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8625095c-dc1b-41e9-b754-56d72b6d2822", "mp_id": "mp-542812", "action_prompt": "Rotate all surrounding atoms within 2.8787 angstrom of the center atom at index 11 by 268.4739 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 381.4245\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.1384 0.2768 0.4152 1\n Ga Ga1 1 0.8616 0.7232 0.5848 1\n Ga Ga2 1 0.2373 0.4746 0.3029 1\n Ga Ga3 1 0.7627 0.5254 0.6971 1\n Ga Ga4 1 0.5623 0.1245 0.0831 1\n Ga Ga5 1 0.4377 0.8755 0.9169 1\n Te Te6 1 0.1522 0.3045 0.0549 1\n Te Te7 1 0.8478 0.6955 0.9451 1\n Te Te8 1 0.1645 0.3289 0.6716 1\n Te Te9 1 0.8355 0.6711 0.3284 1\n Te Te10 1 0.5429 0.0858 0.3234 1\n Te Te11 1 0.4571 0.9142 0.6766 1\n", "output": "data_image0\n_chemical_formula_structural Ga6Te6\n_chemical_formula_sum \"Ga6 Te6\"\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.1384 0.2768 0.4152 1.0000\n Ga Ga2 1.0000 0.9313 0.8625 0.8191 1.0000\n Ga Ga3 1.0000 0.2373 0.4746 0.3029 1.0000\n Ga Ga4 1.0000 0.7627 0.5254 0.6971 1.0000\n Ga Ga5 1.0000 0.5623 0.1245 0.0831 1.0000\n Ga Ga6 1.0000 0.6125 0.2249 0.7761 1.0000\n Te Te1 1.0000 0.1522 0.3045 0.0549 1.0000\n Te Te2 1.0000 0.8478 0.6955 0.9451 1.0000\n Te Te3 1.0000 0.1645 0.3289 0.6716 1.0000\n Te Te4 1.0000 0.8355 0.6711 0.3284 1.0000\n Te Te5 1.0000 0.5429 0.0858 0.3234 1.0000\n Te Te6 1.0000 0.4571 0.9142 0.6766 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9c1e9393-2fe5-465a-b39e-0f018b58e7d8", "mp_id": "mp-543036", "action_prompt": "Rotate all surrounding atoms within 2.5546 angstrom of the center atom at index 20 by 209.4257 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KDy(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(PO3)4\n_chemical_formula_sum 'K4 Dy4 P16 O48'\n_cell_volume 985.6071\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5679 0.7442 0.9602 1\n K K1 1 0.0679 0.2558 0.5398 1\n K K2 1 0.4321 0.2558 0.0398 1\n K K3 1 0.9321 0.7442 0.4602 1\n Dy Dy4 1 0.2261 0.8146 0.1848 1\n Dy Dy5 1 0.7261 0.1854 0.3152 1\n Dy Dy6 1 0.7739 0.1854 0.8152 1\n Dy Dy7 1 0.2739 0.8146 0.6848 1\n P P8 1 0.9745 0.5229 0.2256 1\n P P9 1 0.4745 0.4771 0.2744 1\n P P10 1 0.0255 0.4771 0.7744 1\n P P11 1 0.5255 0.5229 0.7256 1\n P P12 1 0.1097 0.6991 0.9782 1\n P P13 1 0.6097 0.3009 0.5218 1\n P P14 1 0.8903 0.3009 0.0218 1\n P P15 1 0.3903 0.6991 0.4782 1\n P P16 1 0.9090 0.8908 0.7572 1\n P P17 1 0.4090 0.1092 0.7428 1\n P P18 1 0.0910 0.1092 0.2428 1\n P P19 1 0.5910 0.8908 0.2572 1\n P P20 1 0.6712 0.8232 0.6366 1\n P P21 1 0.1712 0.1768 0.8634 1\n P P22 1 0.3288 0.1768 0.3634 1\n P P23 1 0.8288 0.8232 0.1366 1\n O O24 1 0.4066 0.6367 0.1935 1\n O O25 1 0.9066 0.3633 0.3065 1\n O O26 1 0.5934 0.3633 0.8065 1\n O O27 1 0.0934 0.6367 0.6935 1\n O O28 1 0.0851 0.5673 0.2882 1\n O O29 1 0.5851 0.4327 0.2118 1\n O O30 1 0.9149 0.4327 0.7118 1\n O O31 1 0.4149 0.5673 0.7882 1\n O O32 1 0.0470 0.5380 0.1027 1\n O O33 1 0.5470 0.4620 0.3973 1\n O O34 1 0.9530 0.4620 0.8973 1\n O O35 1 0.4530 0.5380 0.6027 1\n O O36 1 0.8418 0.6520 0.1622 1\n O O37 1 0.3418 0.3480 0.3378 1\n O O38 1 0.1582 0.3480 0.8378 1\n O O39 1 0.6582 0.6520 0.6622 1\n O O40 1 0.1655 0.7989 0.0192 1\n O O41 1 0.6655 0.2011 0.4808 1\n O O42 1 0.8345 0.2011 0.9808 1\n O O43 1 0.3345 0.7989 0.5192 1\n O O44 1 0.2120 0.6637 0.9051 1\n O O45 1 0.7120 0.3363 0.5949 1\n O O46 1 0.7880 0.3363 0.0949 1\n O O47 1 0.2880 0.6637 0.4051 1\n O O48 1 0.9527 0.7680 0.9039 1\n O O49 1 0.4527 0.2320 0.5961 1\n O O50 1 0.0473 0.2320 0.0961 1\n O O51 1 0.5473 0.7680 0.4039 1\n O O52 1 0.3249 0.9755 0.7582 1\n O O53 1 0.8249 0.0245 0.7418 1\n O O54 1 0.6751 0.0245 0.2418 1\n O O55 1 0.1751 0.9755 0.2582 1\n O O56 1 0.0418 0.9271 0.6735 1\n O O57 1 0.5418 0.0729 0.8265 1\n O O58 1 0.9582 0.0729 0.3265 1\n O O59 1 0.4582 0.9271 0.1735 1\n O O60 1 0.7923 0.7802 0.7461 1\n O O61 1 0.2923 0.2198 0.7539 1\n O O62 1 0.2077 0.2198 0.2539 1\n O O63 1 0.7077 0.7802 0.2461 1\n O O64 1 0.7395 0.9278 0.5074 1\n O O65 1 0.2395 0.0722 0.9926 1\n O O66 1 0.2605 0.0722 0.4926 1\n O O67 1 0.7605 0.9278 0.0074 1\n O O68 1 0.5291 0.8652 0.6716 1\n O O69 1 0.0291 0.1348 0.8284 1\n O O70 1 0.4709 0.1348 0.3284 1\n O O71 1 0.9709 0.8652 0.1716 1\n", "output": "data_image0\n_chemical_formula_structural K4Dy4P16O48\n_chemical_formula_sum \"K4 Dy4 P16 O48\"\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5679 0.7442 0.9602 1.0000\n K K2 1.0000 0.0679 0.2558 0.5398 1.0000\n K K3 1.0000 0.4321 0.2558 0.0398 1.0000\n K K4 1.0000 0.9321 0.7442 0.4602 1.0000\n Dy Dy1 1.0000 0.2261 0.8146 0.1848 1.0000\n Dy Dy2 1.0000 0.7261 0.1854 0.3152 1.0000\n Dy Dy3 1.0000 0.7739 0.1854 0.8152 1.0000\n Dy Dy4 1.0000 0.2739 0.8146 0.6848 1.0000\n P P1 1.0000 0.9745 0.5229 0.2256 1.0000\n P P2 1.0000 0.4745 0.4771 0.2744 1.0000\n P P3 1.0000 0.0255 0.4771 0.7744 1.0000\n P P4 1.0000 0.5255 0.5229 0.7256 1.0000\n P P5 1.0000 0.1097 0.6991 0.9782 1.0000\n P P6 1.0000 0.6097 0.3009 0.5218 1.0000\n P P7 1.0000 0.8903 0.3009 0.0218 1.0000\n P P8 1.0000 0.3903 0.6991 0.4782 1.0000\n P P9 1.0000 0.9090 0.8908 0.7572 1.0000\n P P10 1.0000 0.4090 0.1092 0.7428 1.0000\n P P11 1.0000 0.0910 0.1092 0.2428 1.0000\n P P12 1.0000 0.5910 0.8908 0.2572 1.0000\n P P13 1.0000 0.6712 0.8232 0.6366 1.0000\n P P14 1.0000 0.1712 0.1768 0.8634 1.0000\n P P15 1.0000 0.3288 0.1768 0.3634 1.0000\n P P16 1.0000 0.8288 0.8232 0.1366 1.0000\n O O1 1.0000 0.4066 0.6367 0.1935 1.0000\n O O2 1.0000 0.9066 0.3633 0.3065 1.0000\n O O3 1.0000 0.5934 0.3633 0.8065 1.0000\n O O4 1.0000 0.0934 0.6367 0.6935 1.0000\n O O5 1.0000 0.0851 0.5673 0.2882 1.0000\n O O6 1.0000 0.5851 0.4327 0.2118 1.0000\n O O7 1.0000 0.9149 0.4327 0.7118 1.0000\n O O8 1.0000 0.4149 0.5673 0.7882 1.0000\n O O9 1.0000 0.0470 0.5380 0.1027 1.0000\n O O10 1.0000 0.5470 0.4620 0.3973 1.0000\n O O11 1.0000 0.9530 0.4620 0.8973 1.0000\n O O12 1.0000 0.4530 0.5380 0.6027 1.0000\n O O13 1.0000 0.8418 0.6520 0.1622 1.0000\n O O14 1.0000 0.3418 0.3480 0.3378 1.0000\n O O15 1.0000 0.1582 0.3480 0.8378 1.0000\n O O16 1.0000 0.7697 0.9331 0.6622 1.0000\n O O17 1.0000 0.1655 0.7989 0.0192 1.0000\n O O18 1.0000 0.6655 0.2011 0.4808 1.0000\n O O19 1.0000 0.8345 0.2011 0.9808 1.0000\n O O20 1.0000 0.3345 0.7989 0.5192 1.0000\n O O21 1.0000 0.2120 0.6637 0.9051 1.0000\n O O22 1.0000 0.7120 0.3363 0.5949 1.0000\n O O23 1.0000 0.7880 0.3363 0.0949 1.0000\n O O24 1.0000 0.2880 0.6637 0.4051 1.0000\n O O25 1.0000 0.9527 0.7680 0.9039 1.0000\n O O26 1.0000 0.4527 0.2320 0.5961 1.0000\n O O27 1.0000 0.0473 0.2320 0.0961 1.0000\n O O28 1.0000 0.5473 0.7680 0.4039 1.0000\n O O29 1.0000 0.3249 0.9755 0.7582 1.0000\n O O30 1.0000 0.8249 0.0245 0.7418 1.0000\n O O31 1.0000 0.6751 0.0245 0.2418 1.0000\n O O32 1.0000 0.1751 0.9755 0.2582 1.0000\n O O33 1.0000 0.0418 0.9271 0.6735 1.0000\n O O34 1.0000 0.5418 0.0729 0.8265 1.0000\n O O35 1.0000 0.9582 0.0729 0.3265 1.0000\n O O36 1.0000 0.4582 0.9271 0.1735 1.0000\n O O37 1.0000 0.5463 0.7679 0.7461 1.0000\n O O38 1.0000 0.2923 0.2198 0.7539 1.0000\n O O39 1.0000 0.2077 0.2198 0.2539 1.0000\n O O40 1.0000 0.7077 0.7802 0.2461 1.0000\n O O41 1.0000 0.6037 0.9308 0.5074 1.0000\n O O42 1.0000 0.2395 0.0722 0.9926 1.0000\n O O43 1.0000 0.2605 0.0722 0.4926 1.0000\n O O44 1.0000 0.7605 0.9278 0.0074 1.0000\n O O45 1.0000 0.7568 0.6803 0.6716 1.0000\n O O46 1.0000 0.0291 0.1348 0.8284 1.0000\n O O47 1.0000 0.4709 0.1348 0.3284 1.0000\n O O48 1.0000 0.9709 0.8652 0.1716 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4e5d5513-e144-4685-b0c2-216d04742339", "mp_id": "mp-543042", "action_prompt": "Rotate all surrounding atoms within 2.3198 angstrom of the center atom at index 3 by 67.7396 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_ScP(H2O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScP(H2O3)2\n_chemical_formula_sum 'Sc4 P4 H16 O24'\n_cell_volume 509.9576\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.3305 0.1109 0.3003 1\n Sc Sc1 1 0.8305 0.8891 0.1997 1\n Sc Sc2 1 0.6695 0.8891 0.6997 1\n Sc Sc3 1 0.1695 0.1109 0.8003 1\n P P4 1 0.1500 0.7252 0.1817 1\n P P5 1 0.6500 0.2748 0.3183 1\n P P6 1 0.8500 0.2748 0.8183 1\n P P7 1 0.3500 0.7252 0.6817 1\n H H8 1 0.5506 0.8939 0.2692 1\n H H9 1 0.0506 0.1061 0.2308 1\n H H10 1 0.4494 0.1061 0.7308 1\n H H11 1 0.9494 0.8939 0.7692 1\n H H12 1 0.4622 0.6252 0.3030 1\n H H13 1 0.9621 0.3748 0.1970 1\n H H14 1 0.5379 0.3748 0.6970 1\n H H15 1 0.0379 0.6252 0.8030 1\n H H16 1 0.3369 0.3416 0.9806 1\n H H17 1 0.8369 0.6584 0.5194 1\n H H18 1 0.6631 0.6584 0.0194 1\n H H19 1 0.1631 0.3416 0.4806 1\n H H20 1 0.3180 0.5767 0.0239 1\n H H21 1 0.8180 0.4233 0.4761 1\n H H22 1 0.6820 0.4233 0.9761 1\n H H23 1 0.1820 0.5767 0.5239 1\n O O24 1 0.1818 0.9154 0.2490 1\n O O25 1 0.6818 0.0846 0.2510 1\n O O26 1 0.8182 0.0846 0.7510 1\n O O27 1 0.3182 0.9154 0.7490 1\n O O28 1 0.2099 0.8506 0.0246 1\n O O29 1 0.7099 0.1494 0.4754 1\n O O30 1 0.7901 0.1494 0.9754 1\n O O31 1 0.2901 0.8506 0.5246 1\n O O32 1 0.2082 0.4274 0.2844 1\n O O33 1 0.7082 0.5726 0.2156 1\n O O34 1 0.7918 0.5726 0.7156 1\n O O35 1 0.2918 0.4274 0.7844 1\n O O36 1 0.0005 0.7030 0.1751 1\n O O37 1 0.5005 0.2970 0.3249 1\n O O38 1 0.9995 0.2970 0.8249 1\n O O39 1 0.4995 0.7030 0.6751 1\n O O40 1 0.4598 0.8211 0.2858 1\n O O41 1 0.9598 0.1789 0.2142 1\n O O42 1 0.5402 0.1789 0.7142 1\n O O43 1 0.0402 0.8211 0.7858 1\n O O44 1 0.3537 0.3855 0.0602 1\n O O45 1 0.8537 0.6145 0.4398 1\n O O46 1 0.6463 0.6145 0.9398 1\n O O47 1 0.1463 0.3855 0.5602 1\n", "output": "data_image0\n_chemical_formula_structural Sc4P4H16O24\n_chemical_formula_sum \"Sc4 P4 H16 O24\"\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.3305 0.1109 0.3003 1.0000\n Sc Sc2 1.0000 0.8305 0.8891 0.1997 1.0000\n Sc Sc3 1.0000 0.6695 0.8891 0.6997 1.0000\n Sc Sc4 1.0000 0.1695 0.1109 0.8003 1.0000\n P P1 1.0000 0.1500 0.7252 0.1817 1.0000\n P P2 1.0000 0.6500 0.2748 0.3183 1.0000\n P P3 1.0000 0.8500 0.2748 0.8183 1.0000\n P P4 1.0000 0.3500 0.7252 0.6817 1.0000\n H H1 1.0000 0.5506 0.8939 0.2692 1.0000\n H H2 1.0000 0.0506 0.1061 0.2308 1.0000\n H H3 1.0000 0.4494 0.1061 0.7308 1.0000\n H H4 1.0000 0.9494 0.8939 0.7692 1.0000\n H H5 1.0000 0.4621 0.6252 0.3030 1.0000\n H H6 1.0000 0.9621 0.3748 0.1970 1.0000\n H H7 1.0000 0.5379 0.3748 0.6970 1.0000\n H H8 1.0000 0.0379 0.6252 0.8030 1.0000\n H H9 1.0000 0.3369 0.3416 0.9806 1.0000\n H H10 1.0000 0.8369 0.6584 0.5194 1.0000\n H H11 1.0000 0.6631 0.6584 0.0194 1.0000\n H H12 1.0000 0.1631 0.3416 0.4806 1.0000\n H H13 1.0000 0.3180 0.5767 0.0239 1.0000\n H H14 1.0000 0.8180 0.4233 0.4761 1.0000\n H H15 1.0000 0.6820 0.4233 0.9761 1.0000\n H H16 1.0000 0.1820 0.5767 0.5239 1.0000\n O O1 1.0000 0.1818 0.9154 0.2490 1.0000\n O O2 1.0000 0.6818 0.0846 0.2510 1.0000\n O O3 1.0000 0.8182 0.0846 0.7510 1.0000\n O O4 1.0000 0.5964 0.1863 0.7490 1.0000\n O O5 1.0000 0.1849 0.7798 0.0246 1.0000\n O O6 1.0000 0.7099 0.1494 0.4754 1.0000\n O O7 1.0000 0.7901 0.1494 0.9754 1.0000\n O O8 1.0000 0.2901 0.8506 0.5246 1.0000\n O O9 1.0000 0.2082 0.4274 0.2844 1.0000\n O O10 1.0000 0.7082 0.5726 0.2156 1.0000\n O O11 1.0000 0.7918 0.5726 0.7156 1.0000\n O O12 1.0000 0.3636 0.0266 0.7844 1.0000\n O O13 1.0000 0.0005 0.7030 0.1751 1.0000\n O O14 1.0000 0.5005 0.2970 0.3249 1.0000\n O O15 1.0000 0.5867 0.7173 0.8249 1.0000\n O O16 1.0000 0.4995 0.7030 0.6751 1.0000\n O O17 1.0000 0.4598 0.8211 0.2858 1.0000\n O O18 1.0000 0.9598 0.1789 0.2142 1.0000\n O O19 1.0000 0.5402 0.1789 0.7142 1.0000\n O O20 1.0000 0.4620 0.6144 0.7858 1.0000\n O O21 1.0000 0.3537 0.3855 0.0602 1.0000\n O O22 1.0000 0.8537 0.6145 0.4398 1.0000\n O O23 1.0000 0.6463 0.6145 0.9398 1.0000\n O O24 1.0000 0.1831 0.3976 0.5602 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d54ccdb9-fe9f-48a3-ac87-a29be29b513b", "mp_id": "mp-554174", "action_prompt": "Rotate all surrounding atoms within 1.9572 angstrom of the center atom at index 20 by 117.7820 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca2P2H8O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2P2H8O11\n_chemical_formula_sum 'Ca8 P8 H32 O44'\n_cell_volume 989.8823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2946 0.8937 0.6023 1\n Ca Ca1 1 0.7054 0.1063 0.3977 1\n Ca Ca2 1 0.9576 0.8049 0.3952 1\n Ca Ca3 1 0.2054 0.8937 0.1023 1\n Ca Ca4 1 0.7946 0.1063 0.8977 1\n Ca Ca5 1 0.5424 0.8049 0.8952 1\n Ca Ca6 1 0.4576 0.1951 0.1048 1\n Ca Ca7 1 0.0424 0.1951 0.6048 1\n P P8 1 0.3333 0.9239 0.0899 1\n P P9 1 0.8333 0.0761 0.4101 1\n P P10 1 0.6667 0.0761 0.9101 1\n P P11 1 0.4186 0.8066 0.8550 1\n P P12 1 0.9186 0.1934 0.6450 1\n P P13 1 0.0814 0.8066 0.3550 1\n P P14 1 0.1667 0.9239 0.5899 1\n P P15 1 0.5814 0.1934 0.1450 1\n H H16 1 0.1871 0.4663 0.8650 1\n H H17 1 0.1733 0.3873 0.3703 1\n H H18 1 0.7324 0.6170 0.1953 1\n H H19 1 0.2324 0.3830 0.3047 1\n H H20 1 0.7676 0.6170 0.6953 1\n H H21 1 0.0741 0.8027 0.9882 1\n H H22 1 0.5770 0.7870 0.4892 1\n H H23 1 0.0770 0.2130 0.0108 1\n H H24 1 0.6733 0.6127 0.1297 1\n H H25 1 0.4259 0.8027 0.4882 1\n H H26 1 0.9230 0.7870 0.9892 1\n H H27 1 0.5133 0.2419 0.5440 1\n H H28 1 0.1706 0.2826 0.7540 1\n H H29 1 0.8129 0.5337 0.1350 1\n H H30 1 0.5741 0.1973 0.5118 1\n H H31 1 0.9867 0.2419 0.0440 1\n H H32 1 0.8294 0.7174 0.2460 1\n H H33 1 0.6871 0.5337 0.6350 1\n H H34 1 0.0133 0.7581 0.9560 1\n H H35 1 0.9259 0.1973 0.0118 1\n H H36 1 0.5566 0.5197 0.6035 1\n H H37 1 0.4434 0.4803 0.3965 1\n H H38 1 0.3129 0.4663 0.3650 1\n H H39 1 0.3294 0.2826 0.2540 1\n H H40 1 0.4867 0.7581 0.4560 1\n H H41 1 0.4230 0.2130 0.5108 1\n H H42 1 0.0566 0.4803 0.8965 1\n H H43 1 0.9434 0.5197 0.1035 1\n H H44 1 0.8267 0.6127 0.6297 1\n H H45 1 0.2676 0.3830 0.8047 1\n H H46 1 0.6706 0.7174 0.7460 1\n H H47 1 0.3267 0.3873 0.8703 1\n O O48 1 0.0518 0.3101 0.9082 1\n O O49 1 0.3111 0.7876 0.3017 1\n O O50 1 0.3625 0.1539 0.0803 1\n O O51 1 0.3866 0.8903 0.6557 1\n O O52 1 0.9518 0.2153 0.1141 1\n O O53 1 0.0438 0.0014 0.3701 1\n O O54 1 0.7008 0.5149 0.2210 1\n O O55 1 0.3076 0.3007 0.3666 1\n O O56 1 0.4482 0.3101 0.4082 1\n O O57 1 0.5438 0.9986 0.1299 1\n O O58 1 0.0482 0.7847 0.8859 1\n O O59 1 0.2992 0.4851 0.7790 1\n O O60 1 0.2008 0.4851 0.2790 1\n O O61 1 0.8766 0.2550 0.4557 1\n O O62 1 0.7900 0.0346 0.5739 1\n O O63 1 0.9562 0.9986 0.6299 1\n O O64 1 0.6889 0.2124 0.6983 1\n O O65 1 0.2100 0.9654 0.4261 1\n O O66 1 0.0501 0.5790 0.3877 1\n O O67 1 0.7100 0.0346 0.0739 1\n O O68 1 0.1134 0.8903 0.1557 1\n O O69 1 0.8076 0.6993 0.1334 1\n O O70 1 0.6234 0.2550 0.9557 1\n O O71 1 0.1924 0.3007 0.8666 1\n O O72 1 0.6375 0.8461 0.9197 1\n O O73 1 0.9482 0.6898 0.0918 1\n O O74 1 0.1234 0.7450 0.5443 1\n O O75 1 0.6924 0.6993 0.6334 1\n O O76 1 0.2900 0.9654 0.9261 1\n O O77 1 0.4499 0.5790 0.8877 1\n O O78 1 0.3766 0.7450 0.0443 1\n O O79 1 0.5518 0.6898 0.5918 1\n O O80 1 0.8111 0.2124 0.1983 1\n O O81 1 0.7992 0.5149 0.7210 1\n O O82 1 0.8625 0.8461 0.4197 1\n O O83 1 0.5501 0.4210 0.1123 1\n O O84 1 0.4518 0.7847 0.3859 1\n O O85 1 0.4562 0.0014 0.8701 1\n O O86 1 0.1889 0.7876 0.8017 1\n O O87 1 0.6134 0.1097 0.3443 1\n O O88 1 0.9499 0.4210 0.6123 1\n O O89 1 0.1375 0.1539 0.5803 1\n O O90 1 0.5482 0.2153 0.6141 1\n O O91 1 0.8866 0.1097 0.8443 1\n", "output": "data_image0\n_chemical_formula_structural Ca8P8H32O44\n_chemical_formula_sum \"Ca8 P8 H32 O44\"\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2946 0.8937 0.6023 1.0000\n Ca Ca2 1.0000 0.7054 0.1063 0.3977 1.0000\n Ca Ca3 1.0000 0.9576 0.8049 0.3952 1.0000\n Ca Ca4 1.0000 0.2054 0.8937 0.1023 1.0000\n Ca Ca5 1.0000 0.7946 0.1063 0.8977 1.0000\n Ca Ca6 1.0000 0.5424 0.8049 0.8952 1.0000\n Ca Ca7 1.0000 0.4576 0.1951 0.1048 1.0000\n Ca Ca8 1.0000 0.0424 0.1951 0.6048 1.0000\n P P1 1.0000 0.3333 0.9239 0.0899 1.0000\n P P2 1.0000 0.8333 0.0761 0.4101 1.0000\n P P3 1.0000 0.6667 0.0761 0.9101 1.0000\n P P4 1.0000 0.4186 0.8066 0.8550 1.0000\n P P5 1.0000 0.9186 0.1934 0.6450 1.0000\n P P6 1.0000 0.0814 0.8066 0.3550 1.0000\n P P7 1.0000 0.1667 0.9239 0.5899 1.0000\n P P8 1.0000 0.5814 0.1934 0.1450 1.0000\n H H1 1.0000 0.1871 0.4663 0.8650 1.0000\n H H2 1.0000 0.1733 0.3873 0.3703 1.0000\n H H3 1.0000 0.7324 0.6170 0.1953 1.0000\n H H4 1.0000 0.2324 0.3830 0.3047 1.0000\n H H5 1.0000 0.7676 0.6170 0.6953 1.0000\n H H6 1.0000 0.0741 0.8027 0.9882 1.0000\n H H7 1.0000 0.5770 0.7870 0.4892 1.0000\n H H8 1.0000 0.0770 0.2130 0.0108 1.0000\n H H9 1.0000 0.6733 0.6127 0.1297 1.0000\n H H10 1.0000 0.4259 0.8027 0.4882 1.0000\n H H11 1.0000 0.9230 0.7870 0.9892 1.0000\n H H12 1.0000 0.5133 0.2419 0.5440 1.0000\n H H13 1.0000 0.1706 0.2826 0.7540 1.0000\n H H14 1.0000 0.8129 0.5337 0.1350 1.0000\n H H15 1.0000 0.5741 0.1973 0.5118 1.0000\n H H16 1.0000 0.9867 0.2419 0.0440 1.0000\n H H17 1.0000 0.8294 0.7174 0.2460 1.0000\n H H18 1.0000 0.6871 0.5337 0.6350 1.0000\n H H19 1.0000 0.0133 0.7581 0.9560 1.0000\n H H20 1.0000 0.9259 0.1973 0.0118 1.0000\n H H21 1.0000 0.5566 0.5197 0.6035 1.0000\n H H22 1.0000 0.4434 0.4803 0.3965 1.0000\n H H23 1.0000 0.3129 0.4663 0.3650 1.0000\n H H24 1.0000 0.3294 0.2826 0.2540 1.0000\n H H25 1.0000 0.4867 0.7581 0.4560 1.0000\n H H26 1.0000 0.4230 0.2130 0.5108 1.0000\n H H27 1.0000 0.0566 0.4803 0.8965 1.0000\n H H28 1.0000 0.9434 0.5197 0.1035 1.0000\n H H29 1.0000 0.7250 0.6542 0.5242 1.0000\n H H30 1.0000 0.2676 0.3830 0.8047 1.0000\n H H31 1.0000 0.6706 0.7174 0.7460 1.0000\n H H32 1.0000 0.3267 0.3873 0.8703 1.0000\n O O1 1.0000 0.0518 0.3102 0.9082 1.0000\n O O2 1.0000 0.3111 0.7876 0.3017 1.0000\n O O3 1.0000 0.3625 0.1539 0.0803 1.0000\n O O4 1.0000 0.3866 0.8903 0.6557 1.0000\n O O5 1.0000 0.9518 0.2153 0.1141 1.0000\n O O6 1.0000 0.0438 0.0014 0.3701 1.0000\n O O7 1.0000 0.7008 0.5149 0.2210 1.0000\n O O8 1.0000 0.3076 0.3007 0.3666 1.0000\n O O9 1.0000 0.4482 0.3101 0.4082 1.0000\n O O10 1.0000 0.5438 0.9986 0.1299 1.0000\n O O11 1.0000 0.0482 0.7847 0.8859 1.0000\n O O12 1.0000 0.2992 0.4851 0.7790 1.0000\n O O13 1.0000 0.2008 0.4851 0.2790 1.0000\n O O14 1.0000 0.8766 0.2550 0.4557 1.0000\n O O15 1.0000 0.7900 0.0346 0.5739 1.0000\n O O16 1.0000 0.9562 0.9986 0.6299 1.0000\n O O17 1.0000 0.6889 0.2124 0.6983 1.0000\n O O18 1.0000 0.2100 0.9654 0.4261 1.0000\n O O19 1.0000 0.0501 0.5790 0.3877 1.0000\n O O20 1.0000 0.7100 0.0346 0.0739 1.0000\n O O21 1.0000 0.1134 0.8903 0.1557 1.0000\n O O22 1.0000 0.8076 0.6993 0.1334 1.0000\n O O23 1.0000 0.6234 0.2550 0.9557 1.0000\n O O24 1.0000 0.1924 0.3007 0.8666 1.0000\n O O25 1.0000 0.6375 0.8461 0.9197 1.0000\n O O26 1.0000 0.9482 0.6898 0.0918 1.0000\n O O27 1.0000 0.1234 0.7450 0.5443 1.0000\n O O28 1.0000 0.6924 0.6993 0.6334 1.0000\n O O29 1.0000 0.2900 0.9654 0.9261 1.0000\n O O30 1.0000 0.4499 0.5790 0.8877 1.0000\n O O31 1.0000 0.3766 0.7450 0.0443 1.0000\n O O32 1.0000 0.5518 0.6898 0.5918 1.0000\n O O33 1.0000 0.8111 0.2124 0.1983 1.0000\n O O34 1.0000 0.7587 0.5721 0.5756 1.0000\n O O35 1.0000 0.8625 0.8461 0.4197 1.0000\n O O36 1.0000 0.5501 0.4210 0.1123 1.0000\n O O37 1.0000 0.4518 0.7847 0.3859 1.0000\n O O38 1.0000 0.4562 0.0014 0.8701 1.0000\n O O39 1.0000 0.1889 0.7876 0.8017 1.0000\n O O40 1.0000 0.6134 0.1097 0.3443 1.0000\n O O41 1.0000 0.9499 0.4210 0.6123 1.0000\n O O42 1.0000 0.1375 0.1539 0.5803 1.0000\n O O43 1.0000 0.5482 0.2153 0.6141 1.0000\n O O44 1.0000 0.8866 0.1097 0.8443 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "56aef6a7-18e6-4f2d-9337-8b64c4d27127", "mp_id": "mp-554264", "action_prompt": "Rotate all surrounding atoms within 3.9285 angstrom of the center atom at index 94 by 97.7223 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3Tb2(PS4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Tb2(PS4)4\n_chemical_formula_sum 'Ba12 Tb8 P16 S64'\n_cell_volume 2596.2952\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2896 0.1073 0.2728 1\n Ba Ba1 1 0.1166 0.2500 0.0000 1\n Ba Ba2 1 0.2104 0.6073 0.2272 1\n Ba Ba3 1 0.6166 0.2500 0.5000 1\n Ba Ba4 1 0.7104 0.6073 0.2728 1\n Ba Ba5 1 0.2104 0.8927 0.7728 1\n Ba Ba6 1 0.7896 0.3927 0.7728 1\n Ba Ba7 1 0.7896 0.1073 0.2272 1\n Ba Ba8 1 0.8834 0.7500 0.0000 1\n Ba Ba9 1 0.7104 0.8927 0.7272 1\n Ba Ba10 1 0.2896 0.3927 0.7272 1\n Ba Ba11 1 0.3834 0.7500 0.5000 1\n Tb Tb12 1 0.3716 0.6126 0.9265 1\n Tb Tb13 1 0.6284 0.3874 0.0735 1\n Tb Tb14 1 0.1284 0.3874 0.4265 1\n Tb Tb15 1 0.1284 0.1126 0.5735 1\n Tb Tb16 1 0.8716 0.6126 0.5735 1\n Tb Tb17 1 0.6284 0.1126 0.9265 1\n Tb Tb18 1 0.3716 0.8874 0.0735 1\n Tb Tb19 1 0.8716 0.8874 0.4265 1\n P P20 1 0.9961 0.1399 0.3977 1\n P P21 1 0.4961 0.3601 0.8977 1\n P P22 1 0.9961 0.3601 0.6023 1\n P P23 1 0.5039 0.8601 0.8977 1\n P P24 1 0.4371 0.0486 0.6310 1\n P P25 1 0.0039 0.8601 0.6023 1\n P P26 1 0.0039 0.6399 0.3977 1\n P P27 1 0.0629 0.5486 0.8690 1\n P P28 1 0.9371 0.0486 0.8690 1\n P P29 1 0.4371 0.4514 0.3690 1\n P P30 1 0.5039 0.6399 0.1023 1\n P P31 1 0.5629 0.9514 0.3690 1\n P P32 1 0.0629 0.9514 0.1310 1\n P P33 1 0.4961 0.1399 0.1023 1\n P P34 1 0.9371 0.4514 0.1310 1\n P P35 1 0.5629 0.5486 0.6310 1\n S S36 1 0.5640 0.7303 0.8488 1\n S S37 1 0.0048 0.0148 0.3329 1\n S S38 1 0.3857 0.6059 0.6497 1\n S S39 1 0.5640 0.7697 0.1512 1\n S S40 1 0.7083 0.8868 0.3087 1\n S S41 1 0.6143 0.3941 0.3503 1\n S S42 1 0.8885 0.0992 0.4829 1\n S S43 1 0.9360 0.2303 0.6512 1\n S S44 1 0.1797 0.3311 0.5682 1\n S S45 1 0.5048 0.0148 0.1671 1\n S S46 1 0.8805 0.4143 0.0326 1\n S S47 1 0.3805 0.4143 0.4674 1\n S S48 1 0.2083 0.8868 0.1913 1\n S S49 1 0.8857 0.8941 0.1497 1\n S S50 1 0.5692 0.3883 0.6470 1\n S S51 1 0.0692 0.1117 0.1470 1\n S S52 1 0.9308 0.8883 0.8530 1\n S S53 1 0.4308 0.8883 0.6470 1\n S S54 1 0.6143 0.1059 0.6497 1\n S S55 1 0.9952 0.5148 0.3329 1\n S S56 1 0.6195 0.9143 0.4674 1\n S S57 1 0.8805 0.0857 0.9674 1\n S S58 1 0.6797 0.1689 0.0682 1\n S S59 1 0.4308 0.6117 0.3530 1\n S S60 1 0.2917 0.3868 0.3087 1\n S S61 1 0.7917 0.3868 0.1913 1\n S S62 1 0.8885 0.4008 0.5171 1\n S S63 1 0.6797 0.3311 0.9318 1\n S S64 1 0.1797 0.1689 0.4318 1\n S S65 1 0.7083 0.6132 0.6913 1\n S S66 1 0.4952 0.5148 0.1671 1\n S S67 1 0.9952 0.9852 0.6671 1\n S S68 1 0.1115 0.5992 0.4829 1\n S S69 1 0.6115 0.5992 0.0171 1\n S S70 1 0.0640 0.7697 0.3488 1\n S S71 1 0.5048 0.4852 0.8329 1\n S S72 1 0.1195 0.5857 0.9674 1\n S S73 1 0.1195 0.9143 0.0326 1\n S S74 1 0.1115 0.9008 0.5171 1\n S S75 1 0.1143 0.3941 0.1497 1\n S S76 1 0.4360 0.2303 0.8488 1\n S S77 1 0.8857 0.6059 0.8503 1\n S S78 1 0.2083 0.6132 0.8087 1\n S S79 1 0.8203 0.6689 0.4318 1\n S S80 1 0.9360 0.2697 0.3488 1\n S S81 1 0.3885 0.4008 0.9829 1\n S S82 1 0.0048 0.4852 0.6671 1\n S S83 1 0.3805 0.0857 0.5326 1\n S S84 1 0.4952 0.9852 0.8329 1\n S S85 1 0.9308 0.6117 0.1470 1\n S S86 1 0.3203 0.6689 0.0682 1\n S S87 1 0.3885 0.0992 0.0171 1\n S S88 1 0.6195 0.5857 0.5326 1\n S S89 1 0.6115 0.9008 0.9829 1\n S S90 1 0.2917 0.1132 0.6913 1\n S S91 1 0.5692 0.1117 0.3530 1\n S S92 1 0.4360 0.2697 0.1512 1\n S S93 1 0.0640 0.7303 0.6512 1\n S S94 1 0.1143 0.1059 0.8503 1\n S S95 1 0.0692 0.3883 0.8530 1\n S S96 1 0.3857 0.8941 0.3503 1\n S S97 1 0.7917 0.1132 0.8087 1\n S S98 1 0.3203 0.8311 0.9318 1\n S S99 1 0.8203 0.8311 0.5682 1\n", "output": "data_image0\n_chemical_formula_structural Ba12Tb8P16S64\n_chemical_formula_sum \"Ba12 Tb8 P16 S64\"\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2896 0.1073 0.2728 1.0000\n Ba Ba2 1.0000 0.2890 0.0847 0.0000 1.0000\n Ba Ba3 1.0000 0.2104 0.6073 0.2272 1.0000\n Ba Ba4 1.0000 0.6166 0.2500 0.5000 1.0000\n Ba Ba5 1.0000 0.7104 0.6073 0.2728 1.0000\n Ba Ba6 1.0000 0.0566 0.9224 0.7728 1.0000\n Ba Ba7 1.0000 0.7896 0.3927 0.7728 1.0000\n Ba Ba8 1.0000 0.7896 0.1073 0.2272 1.0000\n Ba Ba9 1.0000 0.8834 0.7500 0.0000 1.0000\n Ba Ba10 1.0000 0.7104 0.8927 0.7272 1.0000\n Ba Ba11 1.0000 0.2896 0.3927 0.7272 1.0000\n Ba Ba12 1.0000 0.3834 0.7500 0.5000 1.0000\n Tb Tb1 1.0000 0.3716 0.6126 0.9265 1.0000\n Tb Tb2 1.0000 0.6284 0.3874 0.0735 1.0000\n Tb Tb3 1.0000 0.1284 0.3874 0.4265 1.0000\n Tb Tb4 1.0000 0.1284 0.1126 0.5735 1.0000\n Tb Tb5 1.0000 0.8716 0.6126 0.5735 1.0000\n Tb Tb6 1.0000 0.6284 0.1126 0.9265 1.0000\n Tb Tb7 1.0000 0.3716 0.8874 0.0735 1.0000\n Tb Tb8 1.0000 0.8716 0.8874 0.4265 1.0000\n P P1 1.0000 0.9961 0.1399 0.3977 1.0000\n P P2 1.0000 0.4961 0.3601 0.8977 1.0000\n P P3 1.0000 0.9961 0.3601 0.6023 1.0000\n P P4 1.0000 0.5039 0.8601 0.8977 1.0000\n P P5 1.0000 0.4371 0.0486 0.6310 1.0000\n P P6 1.0000 0.0039 0.8601 0.6023 1.0000\n P P7 1.0000 0.0039 0.6399 0.3977 1.0000\n P P8 1.0000 0.0629 0.5486 0.8690 1.0000\n P P9 1.0000 0.9342 0.4480 0.8690 1.0000\n P P10 1.0000 0.4371 0.4514 0.3690 1.0000\n P P11 1.0000 0.5039 0.6399 0.1023 1.0000\n P P12 1.0000 0.5629 0.9514 0.3690 1.0000\n P P13 1.0000 0.0629 0.9514 0.1310 1.0000\n P P14 1.0000 0.4961 0.1399 0.1023 1.0000\n P P15 1.0000 0.9371 0.4514 0.1310 1.0000\n P P16 1.0000 0.5629 0.5486 0.6310 1.0000\n S S1 1.0000 0.5640 0.7303 0.8488 1.0000\n S S2 1.0000 0.0048 0.0148 0.3329 1.0000\n S S3 1.0000 0.3857 0.6059 0.6497 1.0000\n S S4 1.0000 0.5640 0.7697 0.1512 1.0000\n S S5 1.0000 0.7083 0.8868 0.3087 1.0000\n S S6 1.0000 0.6143 0.3941 0.3503 1.0000\n S S7 1.0000 0.8885 0.0992 0.4829 1.0000\n S S8 1.0000 0.9360 0.2303 0.6512 1.0000\n S S9 1.0000 0.1797 0.3311 0.5682 1.0000\n S S10 1.0000 0.5048 0.0148 0.1671 1.0000\n S S11 1.0000 0.8805 0.4143 0.0326 1.0000\n S S12 1.0000 0.3805 0.4143 0.4674 1.0000\n S S13 1.0000 0.2083 0.8868 0.1913 1.0000\n S S14 1.0000 0.8857 0.8941 0.1497 1.0000\n S S15 1.0000 0.5692 0.3883 0.6470 1.0000\n S S16 1.0000 0.0692 0.1117 0.1470 1.0000\n S S17 1.0000 0.9545 0.3403 0.8530 1.0000\n S S18 1.0000 0.4308 0.8883 0.6470 1.0000\n S S19 1.0000 0.6143 0.1059 0.6497 1.0000\n S S20 1.0000 0.9952 0.5148 0.3329 1.0000\n S S21 1.0000 0.6195 0.9143 0.4674 1.0000\n S S22 1.0000 0.9868 0.4889 0.9674 1.0000\n S S23 1.0000 0.6797 0.1689 0.0682 1.0000\n S S24 1.0000 0.4308 0.6117 0.3530 1.0000\n S S25 1.0000 0.2917 0.3868 0.3087 1.0000\n S S26 1.0000 0.7917 0.3868 0.1913 1.0000\n S S27 1.0000 0.8885 0.4008 0.5171 1.0000\n S S28 1.0000 0.6797 0.3311 0.9318 1.0000\n S S29 1.0000 0.1797 0.1689 0.4318 1.0000\n S S30 1.0000 0.7083 0.6132 0.6913 1.0000\n S S31 1.0000 0.4952 0.5148 0.1671 1.0000\n S S32 1.0000 0.9952 0.9852 0.6671 1.0000\n S S33 1.0000 0.1115 0.5992 0.4829 1.0000\n S S34 1.0000 0.6115 0.5992 0.0171 1.0000\n S S35 1.0000 0.0640 0.7697 0.3488 1.0000\n S S36 1.0000 0.5048 0.4852 0.8329 1.0000\n S S37 1.0000 0.1195 0.5857 0.9674 1.0000\n S S38 1.0000 0.1195 0.9143 0.0326 1.0000\n S S39 1.0000 0.1115 0.9008 0.5171 1.0000\n S S40 1.0000 0.1143 0.3941 0.1497 1.0000\n S S41 1.0000 0.2221 0.8289 0.8488 1.0000\n S S42 1.0000 0.8857 0.6059 0.8503 1.0000\n S S43 1.0000 0.2083 0.6132 0.8087 1.0000\n S S44 1.0000 0.8203 0.6689 0.4318 1.0000\n S S45 1.0000 0.9360 0.2697 0.3488 1.0000\n S S46 1.0000 0.3885 0.4008 0.9829 1.0000\n S S47 1.0000 0.0048 0.4852 0.6671 1.0000\n S S48 1.0000 0.3805 0.0857 0.5326 1.0000\n S S49 1.0000 0.4952 0.9852 0.8329 1.0000\n S S50 1.0000 0.9308 0.6117 0.1470 1.0000\n S S51 1.0000 0.3203 0.6689 0.0682 1.0000\n S S52 1.0000 0.3885 0.0992 0.0171 1.0000\n S S53 1.0000 0.6195 0.5857 0.5326 1.0000\n S S54 1.0000 0.6115 0.9008 0.9829 1.0000\n S S55 1.0000 0.0994 0.9614 0.6913 1.0000\n S S56 1.0000 0.5692 0.1117 0.3530 1.0000\n S S57 1.0000 0.4360 0.2697 0.1512 1.0000\n S S58 1.0000 0.0640 0.7303 0.6512 1.0000\n S S59 1.0000 0.1143 0.1059 0.8503 1.0000\n S S60 1.0000 0.4633 0.1044 0.8530 1.0000\n S S61 1.0000 0.3857 0.8941 0.3503 1.0000\n S S62 1.0000 0.0322 0.5569 0.8087 1.0000\n S S63 1.0000 0.3203 0.8311 0.9318 1.0000\n S S64 1.0000 0.8203 0.8311 0.5682 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a59f684d-7374-464a-9e65-1c003a0a5f82", "mp_id": "mp-554383", "action_prompt": "Rotate all surrounding atoms within 3.5700 angstrom of the center atom at index 24 by 138.4609 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2Si2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si2O5\n_chemical_formula_sum 'Na8 Si8 O20'\n_cell_volume 461.2815\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5713 0.4347 0.2733 1\n Na Na1 1 0.0985 0.6894 0.1920 1\n Na Na2 1 0.0713 0.0653 0.7733 1\n Na Na3 1 0.0985 0.1894 0.3080 1\n Na Na4 1 0.0713 0.5653 0.7267 1\n Na Na5 1 0.5713 0.9347 0.2267 1\n Na Na6 1 0.5985 0.8106 0.6920 1\n Na Na7 1 0.5985 0.3106 0.8080 1\n Si Si8 1 0.5225 0.9476 0.9315 1\n Si Si9 1 0.0225 0.5524 0.4315 1\n Si Si10 1 0.5225 0.4476 0.5685 1\n Si Si11 1 0.6421 0.1086 0.4746 1\n Si Si12 1 0.1421 0.3914 0.9746 1\n Si Si13 1 0.1421 0.8914 0.5254 1\n Si Si14 1 0.0225 0.0524 0.0685 1\n Si Si15 1 0.6421 0.6086 0.0254 1\n O O16 1 0.1901 0.9714 0.9612 1\n O O17 1 0.9730 0.0577 0.4861 1\n O O18 1 0.5791 0.6658 0.1511 1\n O O19 1 0.0791 0.8342 0.6511 1\n O O20 1 0.0791 0.3342 0.8489 1\n O O21 1 0.5880 0.0290 0.8131 1\n O O22 1 0.0841 0.2510 0.0716 1\n O O23 1 0.6901 0.5286 0.4612 1\n O O24 1 0.4730 0.4423 0.9861 1\n O O25 1 0.0880 0.4710 0.3131 1\n O O26 1 0.5841 0.7490 0.9284 1\n O O27 1 0.9730 0.5577 0.0139 1\n O O28 1 0.6901 0.0286 0.0388 1\n O O29 1 0.0841 0.7510 0.4284 1\n O O30 1 0.4730 0.9423 0.5139 1\n O O31 1 0.5880 0.5290 0.6869 1\n O O32 1 0.5841 0.2490 0.5716 1\n O O33 1 0.0880 0.9710 0.1869 1\n O O34 1 0.5791 0.1658 0.3489 1\n O O35 1 0.1901 0.4714 0.5388 1\n", "output": "data_image0\n_chemical_formula_structural Na8Si8O20\n_chemical_formula_sum \"Na8 Si8 O20\"\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5643 0.4347 0.5461 1.0000\n Na Na2 1.0000 0.0985 0.6894 0.1920 1.0000\n Na Na3 1.0000 0.0713 0.0653 0.7733 1.0000\n Na Na4 1.0000 0.0985 0.1894 0.3080 1.0000\n Na Na5 1.0000 0.0713 0.5653 0.7267 1.0000\n Na Na6 1.0000 0.5713 0.9347 0.2267 1.0000\n Na Na7 1.0000 0.5985 0.8106 0.6920 1.0000\n Na Na8 1.0000 0.6701 0.3106 0.1531 1.0000\n Si Si1 1.0000 0.5225 0.9476 0.9315 1.0000\n Si Si2 1.0000 0.0225 0.5524 0.4315 1.0000\n Si Si3 1.0000 0.5225 0.4476 0.5685 1.0000\n Si Si4 1.0000 0.6421 0.1086 0.4746 1.0000\n Si Si5 1.0000 0.7396 0.3914 0.9056 1.0000\n Si Si6 1.0000 0.1421 0.8914 0.5254 1.0000\n Si Si7 1.0000 0.0225 0.0524 0.0685 1.0000\n Si Si8 1.0000 0.9163 0.6086 0.7506 1.0000\n O O1 1.0000 0.1901 0.9714 0.9612 1.0000\n O O2 1.0000 0.9730 0.0577 0.4861 1.0000\n O O3 1.0000 0.7581 0.6658 0.6396 1.0000\n O O4 1.0000 0.0791 0.8342 0.6511 1.0000\n O O5 1.0000 0.9921 0.3342 0.9827 1.0000\n O O6 1.0000 0.5880 0.0290 0.8131 1.0000\n O O7 1.0000 0.2584 0.2510 0.5659 1.0000\n O O8 1.0000 0.6901 0.5286 0.4612 1.0000\n O O9 1.0000 0.4730 0.4423 0.9861 1.0000\n O O10 1.0000 0.0880 0.4710 0.3131 1.0000\n O O11 1.0000 0.4842 0.7490 0.0592 1.0000\n O O12 1.0000 0.6873 0.5577 0.8483 1.0000\n O O13 1.0000 0.6901 0.0286 0.0388 1.0000\n O O14 1.0000 0.0841 0.7510 0.4284 1.0000\n O O15 1.0000 0.4730 0.9423 0.5139 1.0000\n O O16 1.0000 0.5880 0.5290 0.6869 1.0000\n O O17 1.0000 0.5841 0.2490 0.5716 1.0000\n O O18 1.0000 0.0880 0.9710 0.1869 1.0000\n O O19 1.0000 0.5791 0.1658 0.3489 1.0000\n O O20 1.0000 0.1901 0.4714 0.5388 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b229cfd4-64d3-410b-88f5-22f46c63eb84", "mp_id": "mp-554799", "action_prompt": "Rotate all surrounding atoms within 2.6809 angstrom of the center atom at index 5 by 308.6962 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VF4\n_chemical_formula_sum 'V2 F8'\n_cell_volume 125.0180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5000 0.5000 0.0000 1\n V V1 1 -0.0000 0.0000 0.0000 1\n F F2 1 0.1901 0.6530 0.0902 1\n F F3 1 0.6901 0.8470 0.9098 1\n F F4 1 0.3941 0.6478 0.6439 1\n F F5 1 0.8941 0.8522 0.3561 1\n F F6 1 0.6059 0.3522 0.3561 1\n F F7 1 0.1059 0.1478 0.6439 1\n F F8 1 0.3099 0.1530 0.0902 1\n F F9 1 0.8099 0.3470 0.9098 1\n", "output": "data_image0\n_chemical_formula_structural V2F8\n_chemical_formula_sum \"V2 F8\"\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5000 0.5000 0.0000 1.0000\n V V2 1.0000 0.0000 0.6412 0.0499 1.0000\n F F1 1.0000 0.1901 0.4079 0.4821 1.0000\n F F2 1.0000 0.6901 0.3354 0.4706 1.0000\n F F3 1.0000 0.3941 0.6478 0.6439 1.0000\n F F4 1.0000 0.8941 0.8522 0.3561 1.0000\n F F5 1.0000 0.6059 0.3522 0.3561 1.0000\n F F6 1.0000 0.1059 0.1478 0.6439 1.0000\n F F7 1.0000 0.3099 0.8818 0.9306 1.0000\n F F8 1.0000 0.8099 0.8093 0.9190 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "363511e7-ea59-4678-9a28-a7232f34a7d1", "mp_id": "mp-554818", "action_prompt": "Rotate all surrounding atoms within 3.9234 angstrom of the center atom at index 17 by 175.3143 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KTe3O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe3O6F\n_chemical_formula_sum 'K2 Te6 O12 F2'\n_cell_volume 381.9535\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1528 0.1528 0.1528 1\n K K1 1 0.8472 0.8472 0.8472 1\n Te Te2 1 0.6472 0.8785 0.3655 1\n Te Te3 1 0.1215 0.6345 0.3528 1\n Te Te4 1 0.6345 0.3528 0.1215 1\n Te Te5 1 0.8785 0.3655 0.6472 1\n Te Te6 1 0.3655 0.6472 0.8785 1\n Te Te7 1 0.3528 0.1215 0.6345 1\n O O8 1 0.9556 0.4521 0.3491 1\n O O9 1 0.3491 0.9556 0.4521 1\n O O10 1 0.5479 0.6509 0.0444 1\n O O11 1 0.4521 0.3491 0.9556 1\n O O12 1 0.6570 0.0624 0.1475 1\n O O13 1 0.1475 0.6570 0.0624 1\n O O14 1 0.0624 0.1475 0.6570 1\n O O15 1 0.0444 0.5479 0.6509 1\n O O16 1 0.3430 0.9376 0.8525 1\n O O17 1 0.9376 0.8525 0.3430 1\n O O18 1 0.8525 0.3430 0.9376 1\n O O19 1 0.6509 0.0444 0.5479 1\n F F20 1 0.6503 0.6503 0.6503 1\n F F21 1 0.3497 0.3497 0.3497 1\n", "output": "data_image0\n_chemical_formula_structural K2Te6O12F2\n_chemical_formula_sum \"K2 Te6 O12 F2\"\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9103 0.5274 0.5920 1.0000\n K K2 1.0000 0.9754 0.8991 0.8360 1.0000\n Te Te1 1.0000 0.6601 0.8286 0.3182 1.0000\n Te Te2 1.0000 0.0637 0.0684 0.3510 1.0000\n Te Te3 1.0000 0.6345 0.3528 0.1215 1.0000\n Te Te4 1.0000 0.8785 0.3655 0.6472 1.0000\n Te Te5 1.0000 0.3655 0.6472 0.8785 1.0000\n Te Te6 1.0000 0.3528 0.1215 0.6345 1.0000\n O O1 1.0000 0.8464 0.2481 0.3698 1.0000\n O O2 1.0000 0.4057 0.7597 0.2247 1.0000\n O O3 1.0000 0.5479 0.6509 0.0444 1.0000\n O O4 1.0000 0.4521 0.3491 0.9556 1.0000\n O O5 1.0000 0.3881 0.6162 0.6047 1.0000\n O O6 1.0000 0.0213 0.0223 0.6415 1.0000\n O O7 1.0000 0.9481 0.5740 0.0850 1.0000\n O O8 1.0000 0.0394 0.1784 0.0582 1.0000\n O O9 1.0000 0.3430 0.9376 0.8525 1.0000\n O O10 1.0000 0.9376 0.8525 0.3430 1.0000\n O O11 1.0000 0.8525 0.3430 0.9376 1.0000\n O O12 1.0000 0.4800 0.6668 0.2033 1.0000\n F F1 1.0000 0.6735 0.0772 0.0503 1.0000\n F F2 1.0000 0.3497 0.3497 0.3497 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "35b72448-0c66-4809-a3b2-cccd59065b67", "mp_id": "mp-555198", "action_prompt": "Rotate all surrounding atoms within 2.8459 angstrom of the center atom at index 26 by 93.5402 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaV6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV6O11\n_chemical_formula_sum 'Na2 V12 O22'\n_cell_volume 409.2916\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.7500 1\n Na Na1 1 0.3333 0.6667 0.2500 1\n V V2 1 0.5000 0.0000 0.0000 1\n V V3 1 0.0000 0.0000 0.1502 1\n V V4 1 0.0000 0.0000 0.6502 1\n V V5 1 0.5000 0.5000 0.0000 1\n V V6 1 0.5000 0.5000 0.5000 1\n V V7 1 0.0000 0.0000 0.3498 1\n V V8 1 0.0000 0.0000 0.8498 1\n V V9 1 0.0000 0.5000 0.0000 1\n V V10 1 0.6667 0.3333 0.2500 1\n V V11 1 0.0000 0.5000 0.5000 1\n V V12 1 0.3333 0.6667 0.7500 1\n V V13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.6610 0.8305 0.4273 1\n O O15 1 0.1695 0.8305 0.0727 1\n O O16 1 0.7337 0.8668 0.2500 1\n O O17 1 0.2663 0.1332 0.7500 1\n O O18 1 0.1332 0.8668 0.2500 1\n O O19 1 0.1332 0.2663 0.2500 1\n O O20 1 0.3390 0.1695 0.9273 1\n O O21 1 0.1695 0.3390 0.0727 1\n O O22 1 0.8305 0.6610 0.5727 1\n O O23 1 0.8305 0.1695 0.9273 1\n O O24 1 0.8668 0.1332 0.7500 1\n O O25 1 0.3333 0.6667 0.5866 1\n O O26 1 0.1695 0.3390 0.4273 1\n O O27 1 0.1695 0.8305 0.4273 1\n O O28 1 0.8305 0.1695 0.5727 1\n O O29 1 0.6667 0.3333 0.0866 1\n O O30 1 0.6610 0.8305 0.0727 1\n O O31 1 0.8305 0.6610 0.9273 1\n O O32 1 0.3390 0.1695 0.5727 1\n O O33 1 0.3333 0.6667 0.9134 1\n O O34 1 0.6667 0.3333 0.4134 1\n O O35 1 0.8668 0.7337 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Na2V12O22\n_chemical_formula_sum \"Na2 V12 O22\"\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.7500 1.0000\n Na Na2 1.0000 0.3333 0.6667 0.2500 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.1502 1.0000\n V V3 1.0000 0.0000 0.0000 0.6502 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n V V5 1.0000 0.4037 0.5000 0.3158 1.0000\n V V6 1.0000 0.8198 0.0000 0.4321 1.0000\n V V7 1.0000 0.0000 0.0000 0.8498 1.0000\n V V8 1.0000 0.0000 0.5000 0.0000 1.0000\n V V9 1.0000 0.6667 0.3333 0.2500 1.0000\n V V10 1.0000 0.4346 0.5000 0.5298 1.0000\n V V11 1.0000 0.3333 0.6667 0.7500 1.0000\n V V12 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6610 0.8305 0.4273 1.0000\n O O2 1.0000 0.1695 0.8305 0.0727 1.0000\n O O3 1.0000 0.7337 0.8668 0.2500 1.0000\n O O4 1.0000 0.2663 0.1332 0.7500 1.0000\n O O5 1.0000 0.1332 0.8668 0.2500 1.0000\n O O6 1.0000 0.7207 0.2663 0.4382 1.0000\n O O7 1.0000 0.3390 0.1695 0.9273 1.0000\n O O8 1.0000 0.1695 0.3390 0.0727 1.0000\n O O9 1.0000 0.8305 0.6610 0.5727 1.0000\n O O10 1.0000 0.8305 0.1695 0.9273 1.0000\n O O11 1.0000 0.8668 0.1332 0.7500 1.0000\n O O12 1.0000 0.7039 0.6667 0.4175 1.0000\n O O13 1.0000 0.1695 0.3390 0.4273 1.0000\n O O14 1.0000 0.1695 0.8305 0.4273 1.0000\n O O15 1.0000 0.3770 0.1695 0.0990 1.0000\n O O16 1.0000 0.6667 0.3333 0.0866 1.0000\n O O17 1.0000 0.6610 0.8305 0.0727 1.0000\n O O18 1.0000 0.8305 0.6610 0.9273 1.0000\n O O19 1.0000 0.4074 0.1695 0.3095 1.0000\n O O20 1.0000 0.3333 0.6667 0.9134 1.0000\n O O21 1.0000 0.6667 0.3333 0.4134 1.0000\n O O22 1.0000 0.8668 0.7337 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0a0a97b1-6235-4c31-bdda-fa53cf95aba0", "mp_id": "mp-555534", "action_prompt": "Rotate all surrounding atoms within 2.7227 angstrom of the center atom at index 14 by 96.9868 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K4MnMo4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4MnMo4O15\n_chemical_formula_sum 'K8 Mn2 Mo8 O30'\n_cell_volume 808.3667\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9117 0.6069 0.1403 1\n K K1 1 0.3931 0.3048 0.1403 1\n K K2 1 0.0883 0.3931 0.8597 1\n K K3 1 0.6069 0.6952 0.8597 1\n K K4 1 0.0000 0.0000 0.0000 1\n K K5 1 0.3048 0.9117 0.8597 1\n K K6 1 0.6952 0.0883 0.1403 1\n K K7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.6667 0.3333 0.4666 1\n Mn Mn9 1 0.3333 0.6667 0.5334 1\n Mo Mo10 1 0.0171 0.3420 0.3602 1\n Mo Mo11 1 0.6751 0.0171 0.6398 1\n Mo Mo12 1 0.3333 0.6667 0.1422 1\n Mo Mo13 1 0.6580 0.6751 0.3602 1\n Mo Mo14 1 0.6667 0.3333 0.8578 1\n Mo Mo15 1 0.3420 0.3249 0.6398 1\n Mo Mo16 1 0.3249 0.9829 0.3602 1\n Mo Mo17 1 0.9829 0.6580 0.6398 1\n O O18 1 0.4799 0.8225 0.0496 1\n O O19 1 0.2184 0.2111 0.7913 1\n O O20 1 0.5201 0.1775 0.9504 1\n O O21 1 0.6657 0.1865 0.6623 1\n O O22 1 0.1865 0.5208 0.3377 1\n O O23 1 0.2752 0.2584 0.4464 1\n O O24 1 0.4941 0.8573 0.6604 1\n O O25 1 0.7816 0.7889 0.2087 1\n O O26 1 0.5059 0.1427 0.3396 1\n O O27 1 0.8135 0.4792 0.6623 1\n O O28 1 0.9832 0.7248 0.4464 1\n O O29 1 0.4792 0.6657 0.3377 1\n O O30 1 0.8573 0.3633 0.3396 1\n O O31 1 0.6574 0.4799 0.9504 1\n O O32 1 0.3426 0.5201 0.0496 1\n O O33 1 0.1775 0.6574 0.0496 1\n O O34 1 0.3633 0.5059 0.6604 1\n O O35 1 0.6367 0.4941 0.3396 1\n O O36 1 0.0168 0.2752 0.5536 1\n O O37 1 0.2111 0.9927 0.2087 1\n O O38 1 0.1427 0.6367 0.6604 1\n O O39 1 0.2584 0.9832 0.5536 1\n O O40 1 0.0073 0.2184 0.2087 1\n O O41 1 0.7889 0.0073 0.7913 1\n O O42 1 0.8225 0.3426 0.9504 1\n O O43 1 0.5208 0.3343 0.6623 1\n O O44 1 0.7416 0.0168 0.4464 1\n O O45 1 0.7248 0.7416 0.5536 1\n O O46 1 0.3343 0.8135 0.3377 1\n O O47 1 0.9927 0.7816 0.7913 1\n", "output": "data_image0\n_chemical_formula_structural K8Mn2Mo8O30\n_chemical_formula_sum \"K8 Mn2 Mo8 O30\"\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9117 0.6069 0.1403 1.0000\n K K2 1.0000 0.3931 0.3048 0.1403 1.0000\n K K3 1.0000 0.0883 0.3931 0.8597 1.0000\n K K4 1.0000 0.6069 0.6952 0.8597 1.0000\n K K5 1.0000 0.0000 0.0000 0.0000 1.0000\n K K6 1.0000 0.3048 0.9117 0.8597 1.0000\n K K7 1.0000 0.6952 0.0883 0.1403 1.0000\n K K8 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.6667 0.3333 0.4666 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.5334 1.0000\n Mo Mo1 1.0000 0.0171 0.3420 0.3602 1.0000\n Mo Mo2 1.0000 0.6751 0.0171 0.6398 1.0000\n Mo Mo3 1.0000 0.3333 0.6667 0.1422 1.0000\n Mo Mo4 1.0000 0.6580 0.6751 0.3602 1.0000\n Mo Mo5 1.0000 0.6667 0.3333 0.8578 1.0000\n Mo Mo6 1.0000 0.3420 0.3249 0.6398 1.0000\n Mo Mo7 1.0000 0.3249 0.9829 0.3602 1.0000\n Mo Mo8 1.0000 0.9829 0.6580 0.6398 1.0000\n O O1 1.0000 0.4799 0.8225 0.0496 1.0000\n O O2 1.0000 0.2184 0.2111 0.7913 1.0000\n O O3 1.0000 0.6698 0.1775 0.9327 1.0000\n O O4 1.0000 0.4310 0.1865 0.7906 1.0000\n O O5 1.0000 0.1865 0.5208 0.3377 1.0000\n O O6 1.0000 0.2752 0.2584 0.4464 1.0000\n O O7 1.0000 0.4941 0.8573 0.6604 1.0000\n O O8 1.0000 0.7816 0.7889 0.2087 1.0000\n O O9 1.0000 0.5059 0.1427 0.3396 1.0000\n O O10 1.0000 0.5772 0.4792 0.7888 1.0000\n O O11 1.0000 0.9832 0.7248 0.4464 1.0000\n O O12 1.0000 0.4792 0.6657 0.3377 1.0000\n O O13 1.0000 0.8573 0.3633 0.3396 1.0000\n O O14 1.0000 0.8226 0.4799 0.9502 1.0000\n O O15 1.0000 0.3426 0.5201 0.0496 1.0000\n O O16 1.0000 0.1775 0.6574 0.0496 1.0000\n O O17 1.0000 0.3633 0.5059 0.6604 1.0000\n O O18 1.0000 0.6367 0.4941 0.3396 1.0000\n O O19 1.0000 0.0168 0.2752 0.5536 1.0000\n O O20 1.0000 0.2111 0.9927 0.2087 1.0000\n O O21 1.0000 0.1427 0.6367 0.6604 1.0000\n O O22 1.0000 0.2584 0.9832 0.5536 1.0000\n O O23 1.0000 0.0073 0.2184 0.2087 1.0000\n O O24 1.0000 0.7889 0.0073 0.7913 1.0000\n O O25 1.0000 0.7256 0.3426 0.6568 1.0000\n O O26 1.0000 0.5315 0.3343 0.0653 1.0000\n O O27 1.0000 0.7416 0.0168 0.4464 1.0000\n O O28 1.0000 0.7248 0.7416 0.5536 1.0000\n O O29 1.0000 0.3343 0.8135 0.3377 1.0000\n O O30 1.0000 0.9927 0.7816 0.7913 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d598b6e9-ce31-479c-8b3f-2e9219bd738a", "mp_id": "mp-555790", "action_prompt": "Rotate all surrounding atoms within 2.4439 angstrom of the center atom at index 5 by 121.3588 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tl2C3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2C3O4\n_chemical_formula_sum 'Tl4 C6 O8'\n_cell_volume 326.0067\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8644 0.6053 0.6575 1\n Tl Tl1 1 0.3947 0.1356 0.3425 1\n Tl Tl2 1 0.7529 0.4289 0.2045 1\n Tl Tl3 1 0.5711 0.2471 0.7955 1\n C C4 1 0.1753 0.9213 0.9692 1\n C C5 1 0.0346 0.9654 0.5000 1\n C C6 1 0.0787 0.8247 0.0308 1\n C C7 1 0.2636 0.7364 0.5000 1\n C C8 1 0.2742 0.0523 0.9000 1\n C C9 1 0.9477 0.7258 0.1000 1\n O O10 1 0.4184 0.0059 0.7551 1\n O O11 1 0.0353 0.1415 0.4648 1\n O O12 1 0.2050 0.2085 0.9910 1\n O O13 1 0.4366 0.7405 0.4336 1\n O O14 1 0.9941 0.5816 0.2449 1\n O O15 1 0.2595 0.5634 0.5664 1\n O O16 1 0.8585 0.9647 0.5352 1\n O O17 1 0.7915 0.7950 0.0090 1\n", "output": "data_image0\n_chemical_formula_structural Tl4C6O8\n_chemical_formula_sum \"Tl4 C6 O8\"\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8644 0.6053 0.6575 1.0000\n Tl Tl2 1.0000 0.3947 0.1356 0.3425 1.0000\n Tl Tl3 1.0000 0.7529 0.4289 0.2045 1.0000\n Tl Tl4 1.0000 0.5711 0.2471 0.7955 1.0000\n C C1 1.0000 0.1753 0.9213 0.9692 1.0000\n C C2 1.0000 0.0346 0.9654 0.5000 1.0000\n C C3 1.0000 0.0787 0.8247 0.0308 1.0000\n C C4 1.0000 0.1009 0.7220 0.5862 1.0000\n C C5 1.0000 0.2742 0.0523 0.9000 1.0000\n C C6 1.0000 0.9477 0.7258 0.1000 1.0000\n O O1 1.0000 0.4184 0.0059 0.7551 1.0000\n O O2 1.0000 0.8588 0.2038 0.0925 1.0000\n O O3 1.0000 0.2050 0.2085 0.9910 1.0000\n O O4 1.0000 0.0485 0.6859 0.7603 1.0000\n O O5 1.0000 0.9941 0.5816 0.2449 1.0000\n O O6 1.0000 0.2023 0.5786 0.4757 1.0000\n O O7 1.0000 0.4492 0.8506 0.2180 1.0000\n O O8 1.0000 0.7915 0.7950 0.0090 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5388c8ce-fcc1-4e69-864b-f0fb712d0131", "mp_id": "mp-556185", "action_prompt": "Rotate all surrounding atoms within 2.7517 angstrom of the center atom at index 8 by 259.0593 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbNaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNaTiO3\n_chemical_formula_sum 'Rb2 Na2 Ti2 O6'\n_cell_volume 185.8092\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7325 0.2675 0.7500 1\n Rb Rb1 1 0.2675 0.7325 0.2500 1\n Na Na2 1 0.4245 0.5755 0.7500 1\n Na Na3 1 0.5755 0.4245 0.2500 1\n Ti Ti4 1 0.9484 0.0516 0.2500 1\n Ti Ti5 1 0.0516 0.9484 0.7500 1\n O O6 1 0.7774 0.7952 0.9979 1\n O O7 1 0.2048 0.2226 0.5021 1\n O O8 1 0.7896 0.2104 0.2500 1\n O O9 1 0.2226 0.2048 0.0021 1\n O O10 1 0.7952 0.7774 0.4979 1\n O O11 1 0.2104 0.7896 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Rb2Na2Ti2O6\n_chemical_formula_sum \"Rb2 Na2 Ti2 O6\"\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7325 0.2675 0.7500 1.0000\n Rb Rb2 1.0000 0.2675 0.7325 0.2500 1.0000\n Na Na1 1.0000 0.4245 0.5755 0.7500 1.0000\n Na Na2 1.0000 0.4351 0.7745 0.2500 1.0000\n Ti Ti1 1.0000 0.0524 0.5334 0.2500 1.0000\n Ti Ti2 1.0000 0.0516 0.9484 0.7500 1.0000\n O O1 1.0000 0.7774 0.7952 0.9979 1.0000\n O O2 1.0000 0.2048 0.2226 0.5021 1.0000\n O O3 1.0000 0.7896 0.2104 0.2500 1.0000\n O O4 1.0000 0.2226 0.2048 0.0021 1.0000\n O O5 1.0000 0.7952 0.7774 0.4979 1.0000\n O O6 1.0000 0.2104 0.7896 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b73eaecd-cd99-4a50-b4cf-d9ec3f1551f3", "mp_id": "mp-556236", "action_prompt": "Rotate all surrounding atoms within 2.6441 angstrom of the center atom at index 3 by 66.5862 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na3Ce2C4O12F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Ce2C4O12F\n_chemical_formula_sum 'Na6 Ce4 C8 O24 F2'\n_cell_volume 520.1923\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.9772 1\n Na Na1 1 0.6667 0.3333 0.5228 1\n Na Na2 1 0.3333 0.6667 0.4772 1\n Na Na3 1 0.3333 0.6667 0.0228 1\n Na Na4 1 0.0000 0.0000 0.7500 1\n Na Na5 1 0.0000 0.0000 0.2500 1\n Ce Ce6 1 0.3333 0.6667 0.6454 1\n Ce Ce7 1 0.6667 0.3333 0.3546 1\n Ce Ce8 1 0.3333 0.6667 0.8546 1\n Ce Ce9 1 0.6667 0.3333 0.1454 1\n C C10 1 0.0000 0.0000 0.4367 1\n C C11 1 0.6667 0.3333 0.8232 1\n C C12 1 0.0000 0.0000 0.9367 1\n C C13 1 0.0000 0.0000 0.0633 1\n C C14 1 0.3333 0.6667 0.3232 1\n C C15 1 0.3333 0.6667 0.1768 1\n C C16 1 0.0000 0.0000 0.5633 1\n C C17 1 0.6667 0.3333 0.6768 1\n O O18 1 0.2931 0.1465 0.0624 1\n O O19 1 0.8125 0.1875 0.6755 1\n O O20 1 0.1465 0.8535 0.9376 1\n O O21 1 0.7069 0.8535 0.5624 1\n O O22 1 0.8535 0.7069 0.0624 1\n O O23 1 0.1465 0.2931 0.5624 1\n O O24 1 0.6251 0.8125 0.3245 1\n O O25 1 0.1875 0.8125 0.1755 1\n O O26 1 0.1465 0.8535 0.5624 1\n O O27 1 0.3749 0.1875 0.8245 1\n O O28 1 0.8125 0.6251 0.8245 1\n O O29 1 0.8535 0.1465 0.0624 1\n O O30 1 0.1875 0.3749 0.3245 1\n O O31 1 0.1875 0.8125 0.3245 1\n O O32 1 0.3749 0.1875 0.6755 1\n O O33 1 0.1875 0.3749 0.1755 1\n O O34 1 0.8125 0.6251 0.6755 1\n O O35 1 0.8535 0.7069 0.4376 1\n O O36 1 0.2931 0.1465 0.4376 1\n O O37 1 0.8535 0.1465 0.4376 1\n O O38 1 0.7069 0.8535 0.9376 1\n O O39 1 0.1465 0.2931 0.9376 1\n O O40 1 0.6251 0.8125 0.1755 1\n O O41 1 0.8125 0.1875 0.8245 1\n F F42 1 0.6667 0.3333 0.2500 1\n F F43 1 0.3333 0.6667 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Na6Ce4C8O24F2\n_chemical_formula_sum \"Na6 Ce4 C8 O24 F2\"\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.9772 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.5228 1.0000\n Na Na3 1.0000 0.3333 0.6667 0.4772 1.0000\n Na Na4 1.0000 0.3333 0.6667 0.0228 1.0000\n Na Na5 1.0000 0.0000 0.0000 0.7500 1.0000\n Na Na6 1.0000 0.0000 0.0000 0.2500 1.0000\n Ce Ce1 1.0000 0.3333 0.6667 0.6454 1.0000\n Ce Ce2 1.0000 0.6667 0.3333 0.3546 1.0000\n Ce Ce3 1.0000 0.3333 0.6667 0.8546 1.0000\n Ce Ce4 1.0000 0.6667 0.3333 0.1454 1.0000\n C C1 1.0000 0.0000 0.0000 0.4367 1.0000\n C C2 1.0000 0.6667 0.3333 0.8232 1.0000\n C C3 1.0000 0.0000 0.0000 0.9367 1.0000\n C C4 1.0000 0.0000 0.0000 0.0633 1.0000\n C C5 1.0000 0.3333 0.6667 0.3232 1.0000\n C C6 1.0000 0.3333 0.6667 0.1768 1.0000\n C C7 1.0000 0.0000 0.0000 0.5633 1.0000\n C C8 1.0000 0.6667 0.3333 0.6768 1.0000\n O O1 1.0000 0.2931 0.1465 0.0624 1.0000\n O O2 1.0000 0.8125 0.1875 0.6755 1.0000\n O O3 1.0000 0.2602 0.0807 0.3531 1.0000\n O O4 1.0000 0.7069 0.8535 0.5624 1.0000\n O O5 1.0000 0.8535 0.7069 0.0624 1.0000\n O O6 1.0000 0.1465 0.2931 0.5624 1.0000\n O O7 1.0000 0.6251 0.8125 0.3245 1.0000\n O O8 1.0000 0.1875 0.8125 0.1755 1.0000\n O O9 1.0000 0.1465 0.8535 0.5624 1.0000\n O O10 1.0000 0.3749 0.1875 0.8245 1.0000\n O O11 1.0000 0.8125 0.6251 0.8245 1.0000\n O O12 1.0000 0.8535 0.1465 0.0624 1.0000\n O O13 1.0000 0.1875 0.3749 0.3245 1.0000\n O O14 1.0000 0.1875 0.8125 0.3245 1.0000\n O O15 1.0000 0.3749 0.1875 0.6755 1.0000\n O O16 1.0000 0.1875 0.3749 0.1755 1.0000\n O O17 1.0000 0.8125 0.6251 0.6755 1.0000\n O O18 1.0000 0.8535 0.7069 0.4376 1.0000\n O O19 1.0000 0.2931 0.1465 0.4376 1.0000\n O O20 1.0000 0.8535 0.1465 0.4376 1.0000\n O O21 1.0000 0.8206 0.0807 0.3531 1.0000\n O O22 1.0000 0.4290 0.8580 0.4526 1.0000\n O O23 1.0000 0.6251 0.8125 0.1755 1.0000\n O O24 1.0000 0.8125 0.1875 0.8245 1.0000\n F F1 1.0000 0.6667 0.3333 0.2500 1.0000\n F F2 1.0000 0.3333 0.6667 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5d40f8f4-d365-4c10-8499-59e95c6964bc", "mp_id": "mp-556319", "action_prompt": "Rotate all surrounding atoms within 2.8748 angstrom of the center atom at index 3 by 129.8818 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 173.3215\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5134 0.2651 0.1171 1\n Si Si1 1 0.7915 0.7577 0.1152 1\n Si Si2 1 0.1507 0.5069 0.8254 1\n Si Si3 1 0.6518 0.5070 0.5274 1\n O O4 1 0.2282 0.2776 0.9895 1\n O O5 1 0.3926 0.5936 0.6660 1\n O O6 1 0.0747 0.7359 0.9853 1\n O O7 1 0.6432 0.5167 0.0312 1\n O O8 1 0.5372 0.2849 0.3788 1\n O O9 1 0.7725 0.7296 0.3773 1\n O O10 1 0.6581 0.0150 0.0452 1\n O O11 1 0.9050 0.4192 0.6731 1\n", "output": "data_image0\n_chemical_formula_structural Si4O8\n_chemical_formula_sum \"Si4 O8\"\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5134 0.2651 0.1171 1.0000\n Si Si2 1.0000 0.7915 0.7577 0.1152 1.0000\n Si Si3 1.0000 0.1507 0.5069 0.8254 1.0000\n Si Si4 1.0000 0.6518 0.5070 0.5274 1.0000\n O O1 1.0000 0.2282 0.2776 0.9895 1.0000\n O O2 1.0000 0.8896 0.6290 0.6660 1.0000\n O O3 1.0000 0.0747 0.7359 0.9853 1.0000\n O O4 1.0000 0.6432 0.5167 0.0312 1.0000\n O O5 1.0000 0.5368 0.7353 0.3788 1.0000\n O O6 1.0000 0.7616 0.2818 0.3773 1.0000\n O O7 1.0000 0.6581 0.0150 0.0452 1.0000\n O O8 1.0000 0.4186 0.3831 0.6731 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "179019af-ca5a-4d60-860d-f2411bba54c9", "mp_id": "mp-556404", "action_prompt": "Rotate all surrounding atoms within 3.2729 angstrom of the center atom at index 21 by 279.0251 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2MnPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnPO4F\n_chemical_formula_sum 'Na16 Mn8 P8 O32 F8'\n_cell_volume 900.6265\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2359 0.9206 0.6665 1\n Na Na1 1 0.2359 0.1645 0.1720 1\n Na Na2 1 0.7594 0.3347 0.3362 1\n Na Na3 1 0.2641 0.1645 0.6720 1\n Na Na4 1 0.7359 0.0794 0.8335 1\n Na Na5 1 0.2594 0.6653 0.1638 1\n Na Na6 1 0.2391 0.4202 0.9126 1\n Na Na7 1 0.2609 0.4202 0.4126 1\n Na Na8 1 0.7391 0.5798 0.5874 1\n Na Na9 1 0.2406 0.6653 0.6638 1\n Na Na10 1 0.7641 0.0794 0.3335 1\n Na Na11 1 0.7609 0.5798 0.0874 1\n Na Na12 1 0.7641 0.8355 0.8280 1\n Na Na13 1 0.7359 0.8355 0.3280 1\n Na Na14 1 0.7406 0.3347 0.8362 1\n Na Na15 1 0.2641 0.9206 0.1665 1\n Mn Mn16 1 0.2277 0.4229 0.1760 1\n Mn Mn17 1 0.7706 0.0772 0.5991 1\n Mn Mn18 1 0.7294 0.0772 0.0991 1\n Mn Mn19 1 0.2723 0.4229 0.6760 1\n Mn Mn20 1 0.2294 0.9228 0.4009 1\n Mn Mn21 1 0.7277 0.5771 0.3240 1\n Mn Mn22 1 0.7723 0.5771 0.8240 1\n Mn Mn23 1 0.2706 0.9228 0.9009 1\n P P24 1 0.7851 0.3379 0.5843 1\n P P25 1 0.7815 0.8379 0.0768 1\n P P26 1 0.7185 0.8379 0.5768 1\n P P27 1 0.2149 0.6621 0.4157 1\n P P28 1 0.2185 0.1621 0.9232 1\n P P29 1 0.2851 0.6621 0.9157 1\n P P30 1 0.2815 0.1621 0.4232 1\n P P31 1 0.7149 0.3379 0.0843 1\n O O32 1 0.0692 0.8504 0.0567 1\n O O33 1 0.6473 0.3861 0.6489 1\n O O34 1 0.2893 0.5969 0.5401 1\n O O35 1 0.2833 0.7876 0.3652 1\n O O36 1 0.8527 0.3861 0.1489 1\n O O37 1 0.6996 0.9039 0.1346 1\n O O38 1 0.4276 0.3483 0.0954 1\n O O39 1 0.9276 0.6517 0.4046 1\n O O40 1 0.4308 0.8504 0.5567 1\n O O41 1 0.7107 0.4031 0.4599 1\n O O42 1 0.1473 0.6139 0.8511 1\n O O43 1 0.8537 0.8835 0.4638 1\n O O44 1 0.8004 0.9039 0.6346 1\n O O45 1 0.1996 0.0961 0.3654 1\n O O46 1 0.7170 0.7122 0.1517 1\n O O47 1 0.5724 0.6517 0.9046 1\n O O48 1 0.1463 0.1165 0.5362 1\n O O49 1 0.3537 0.1165 0.0362 1\n O O50 1 0.0724 0.3483 0.5954 1\n O O51 1 0.9308 0.1496 0.9433 1\n O O52 1 0.3527 0.6139 0.3511 1\n O O53 1 0.7893 0.4031 0.9599 1\n O O54 1 0.7833 0.2124 0.1348 1\n O O55 1 0.2170 0.2878 0.3483 1\n O O56 1 0.2830 0.2878 0.8483 1\n O O57 1 0.7167 0.2124 0.6348 1\n O O58 1 0.3004 0.0961 0.8654 1\n O O59 1 0.7830 0.7122 0.6517 1\n O O60 1 0.2107 0.5969 0.0401 1\n O O61 1 0.2167 0.7876 0.8652 1\n O O62 1 0.5692 0.1496 0.4433 1\n O O63 1 0.6463 0.8835 0.9638 1\n F F64 1 0.4997 0.5085 0.7591 1\n F F65 1 0.9983 0.9993 0.2359 1\n F F66 1 0.4983 0.0007 0.2641 1\n F F67 1 0.9997 0.4915 0.7409 1\n F F68 1 0.0017 0.0007 0.7641 1\n F F69 1 0.0003 0.5085 0.2591 1\n F F70 1 0.5003 0.4915 0.2409 1\n F F71 1 0.5017 0.9993 0.7359 1\n", "output": "data_image0\n_chemical_formula_structural Na16Mn8P8O32F8\n_chemical_formula_sum \"Na16 Mn8 P8 O32 F8\"\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2359 0.9206 0.6665 1.0000\n Na Na2 1.0000 0.2359 0.1645 0.1720 1.0000\n Na Na3 1.0000 0.7594 0.3347 0.3362 1.0000\n Na Na4 1.0000 0.2641 0.1645 0.6720 1.0000\n Na Na5 1.0000 0.7359 0.0794 0.8335 1.0000\n Na Na6 1.0000 0.3005 0.4927 0.5057 1.0000\n Na Na7 1.0000 0.2391 0.4202 0.9126 1.0000\n Na Na8 1.0000 0.8501 0.3538 0.5441 1.0000\n Na Na9 1.0000 0.7391 0.5798 0.5874 1.0000\n Na Na10 1.0000 0.2406 0.6653 0.6638 1.0000\n Na Na11 1.0000 0.7641 0.0794 0.3335 1.0000\n Na Na12 1.0000 0.7609 0.5798 0.0874 1.0000\n Na Na13 1.0000 0.7641 0.8355 0.8280 1.0000\n Na Na14 1.0000 0.7359 0.8355 0.3280 1.0000\n Na Na15 1.0000 0.7406 0.3347 0.8362 1.0000\n Na Na16 1.0000 0.2641 0.9206 0.1665 1.0000\n Mn Mn1 1.0000 0.2277 0.4229 0.1760 1.0000\n Mn Mn2 1.0000 0.7706 0.0772 0.5991 1.0000\n Mn Mn3 1.0000 0.7294 0.0772 0.0991 1.0000\n Mn Mn4 1.0000 0.2723 0.4229 0.6760 1.0000\n Mn Mn5 1.0000 0.2294 0.9228 0.4009 1.0000\n Mn Mn6 1.0000 0.7277 0.5771 0.3240 1.0000\n Mn Mn7 1.0000 0.7723 0.5771 0.8240 1.0000\n Mn Mn8 1.0000 0.2706 0.9228 0.9009 1.0000\n P P1 1.0000 0.7851 0.3379 0.5843 1.0000\n P P2 1.0000 0.7815 0.8379 0.0768 1.0000\n P P3 1.0000 0.7185 0.8379 0.5768 1.0000\n P P4 1.0000 0.2149 0.6621 0.4157 1.0000\n P P5 1.0000 0.2185 0.1621 0.9232 1.0000\n P P6 1.0000 0.2851 0.6621 0.9157 1.0000\n P P7 1.0000 0.2815 0.1621 0.4232 1.0000\n P P8 1.0000 0.7149 0.3379 0.0843 1.0000\n O O1 1.0000 0.0692 0.8504 0.0567 1.0000\n O O2 1.0000 0.6473 0.3861 0.6489 1.0000\n O O3 1.0000 0.2893 0.5969 0.5401 1.0000\n O O4 1.0000 0.2833 0.7876 0.3652 1.0000\n O O5 1.0000 0.8527 0.3861 0.1489 1.0000\n O O6 1.0000 0.6996 0.9039 0.1346 1.0000\n O O7 1.0000 0.4276 0.3483 0.0954 1.0000\n O O8 1.0000 0.9371 0.7307 0.2483 1.0000\n O O9 1.0000 0.4308 0.8504 0.5567 1.0000\n O O10 1.0000 0.0250 0.4572 0.3528 1.0000\n O O11 1.0000 0.1473 0.6139 0.8511 1.0000\n O O12 1.0000 0.8537 0.8835 0.4638 1.0000\n O O13 1.0000 0.8004 0.9039 0.6346 1.0000\n O O14 1.0000 0.1996 0.0961 0.3654 1.0000\n O O15 1.0000 0.3456 0.6365 0.3016 1.0000\n O O16 1.0000 0.5724 0.6517 0.9046 1.0000\n O O17 1.0000 0.1463 0.1165 0.5362 1.0000\n O O18 1.0000 0.3537 0.1165 0.0362 1.0000\n O O19 1.0000 0.0724 0.3483 0.5954 1.0000\n O O20 1.0000 0.9308 0.1496 0.9433 1.0000\n O O21 1.0000 0.7287 0.5418 0.4939 1.0000\n O O22 1.0000 0.7893 0.4031 0.9599 1.0000\n O O23 1.0000 0.7833 0.2124 0.1348 1.0000\n O O24 1.0000 0.2170 0.2878 0.3483 1.0000\n O O25 1.0000 0.2830 0.2878 0.8483 1.0000\n O O26 1.0000 0.7167 0.2124 0.6348 1.0000\n O O27 1.0000 0.3004 0.0961 0.8654 1.0000\n O O28 1.0000 0.7830 0.7122 0.6517 1.0000\n O O29 1.0000 0.2107 0.5969 0.0401 1.0000\n O O30 1.0000 0.2167 0.7876 0.8652 1.0000\n O O31 1.0000 0.5692 0.1496 0.4433 1.0000\n O O32 1.0000 0.6463 0.8835 0.9638 1.0000\n F F1 1.0000 0.4997 0.5085 0.7591 1.0000\n F F2 1.0000 0.9983 0.9993 0.2359 1.0000\n F F3 1.0000 0.4983 0.0007 0.2641 1.0000\n F F4 1.0000 0.9997 0.4915 0.7409 1.0000\n F F5 1.0000 0.0017 0.0007 0.7641 1.0000\n F F6 1.0000 0.4704 0.3187 0.6352 1.0000\n F F7 1.0000 0.5086 0.4054 0.4114 1.0000\n F F8 1.0000 0.5017 0.9993 0.7359 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c156bcf3-4682-48a1-9c2f-f0b190d3029e", "mp_id": "mp-557059", "action_prompt": "Rotate all surrounding atoms within 3.6954 angstrom of the center atom at index 6 by 261.9493 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnS4\n_chemical_formula_sum 'Rb16 Sn16 S64'\n_cell_volume 2786.7803\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8603 0.4736 0.8121 1\n Rb Rb1 1 0.2717 0.9613 0.0714 1\n Rb Rb2 1 0.3603 0.5264 0.6879 1\n Rb Rb3 1 0.2717 0.4613 0.9286 1\n Rb Rb4 1 0.7717 0.0387 0.4286 1\n Rb Rb5 1 0.1397 0.5264 0.1879 1\n Rb Rb6 1 0.3603 0.0264 0.3121 1\n Rb Rb7 1 0.2283 0.9613 0.5714 1\n Rb Rb8 1 0.6397 0.4736 0.3121 1\n Rb Rb9 1 0.7283 0.5387 0.0714 1\n Rb Rb10 1 0.7717 0.5387 0.5714 1\n Rb Rb11 1 0.2283 0.4613 0.4286 1\n Rb Rb12 1 0.6397 0.9736 0.6879 1\n Rb Rb13 1 0.8603 0.9736 0.1879 1\n Rb Rb14 1 0.1397 0.0264 0.8121 1\n Rb Rb15 1 0.7283 0.0387 0.9286 1\n Sn Sn16 1 0.8252 0.7316 0.3261 1\n Sn Sn17 1 0.3252 0.7684 0.8261 1\n Sn Sn18 1 0.0000 0.7500 0.9173 1\n Sn Sn19 1 0.6748 0.2316 0.1739 1\n Sn Sn20 1 0.5000 0.2500 0.5827 1\n Sn Sn21 1 0.8252 0.2316 0.6739 1\n Sn Sn22 1 0.5000 0.2500 0.7707 1\n Sn Sn23 1 0.1748 0.2684 0.6739 1\n Sn Sn24 1 0.1748 0.7684 0.3261 1\n Sn Sn25 1 0.5000 0.7500 0.2293 1\n Sn Sn26 1 0.0000 0.2500 0.0827 1\n Sn Sn27 1 0.0000 0.7500 0.7293 1\n Sn Sn28 1 0.5000 0.7500 0.4173 1\n Sn Sn29 1 0.3252 0.2684 0.1739 1\n Sn Sn30 1 0.0000 0.2500 0.2707 1\n Sn Sn31 1 0.6748 0.7316 0.8261 1\n S S32 1 0.4366 0.6216 0.1398 1\n S S33 1 0.5646 0.8764 0.5088 1\n S S34 1 0.1555 0.7075 0.0789 1\n S S35 1 0.8582 0.3012 0.4378 1\n S S36 1 0.7223 0.1610 0.5765 1\n S S37 1 0.5361 0.3725 0.1693 1\n S S38 1 0.2323 0.8309 0.7226 1\n S S39 1 0.7677 0.6691 0.7226 1\n S S40 1 0.0361 0.1275 0.6693 1\n S S41 1 0.0361 0.6275 0.3307 1\n S S42 1 0.9354 0.3764 0.9912 1\n S S43 1 0.5634 0.3784 0.8602 1\n S S44 1 0.3445 0.2075 0.4211 1\n S S45 1 0.3989 0.6446 0.3236 1\n S S46 1 0.3582 0.6988 0.0622 1\n S S47 1 0.6011 0.3554 0.6764 1\n S S48 1 0.8989 0.3554 0.1764 1\n S S49 1 0.9366 0.3784 0.3602 1\n S S50 1 0.1418 0.1988 0.4378 1\n S S51 1 0.3582 0.1988 0.9378 1\n S S52 1 0.7777 0.1610 0.0765 1\n S S53 1 0.7777 0.6610 0.9235 1\n S S54 1 0.7677 0.1691 0.2774 1\n S S55 1 0.9366 0.8784 0.6398 1\n S S56 1 0.1011 0.1446 0.1764 1\n S S57 1 0.2777 0.8390 0.4235 1\n S S58 1 0.9354 0.8764 0.0088 1\n S S59 1 0.6418 0.3012 0.9378 1\n S S60 1 0.4366 0.1216 0.8602 1\n S S61 1 0.3989 0.1446 0.6764 1\n S S62 1 0.4639 0.1275 0.1693 1\n S S63 1 0.6418 0.8012 0.0622 1\n S S64 1 0.2677 0.3309 0.7774 1\n S S65 1 0.5634 0.8784 0.1398 1\n S S66 1 0.9639 0.8725 0.3307 1\n S S67 1 0.7323 0.1691 0.7774 1\n S S68 1 0.2677 0.8309 0.2226 1\n S S69 1 0.4639 0.6275 0.8307 1\n S S70 1 0.7223 0.6610 0.4235 1\n S S71 1 0.2223 0.3390 0.0765 1\n S S72 1 0.1555 0.2075 0.9211 1\n S S73 1 0.2777 0.3390 0.5765 1\n S S74 1 0.0646 0.6236 0.0088 1\n S S75 1 0.1011 0.6446 0.8236 1\n S S76 1 0.6555 0.7925 0.5789 1\n S S77 1 0.5361 0.8725 0.8307 1\n S S78 1 0.2323 0.3309 0.2774 1\n S S79 1 0.8582 0.8012 0.5622 1\n S S80 1 0.8989 0.8554 0.8236 1\n S S81 1 0.5646 0.3764 0.4912 1\n S S82 1 0.8445 0.7925 0.0789 1\n S S83 1 0.4354 0.1236 0.4912 1\n S S84 1 0.6011 0.8554 0.3236 1\n S S85 1 0.7323 0.6691 0.2226 1\n S S86 1 0.8445 0.2925 0.9211 1\n S S87 1 0.0634 0.6216 0.6398 1\n S S88 1 0.9639 0.3725 0.6693 1\n S S89 1 0.6555 0.2925 0.4211 1\n S S90 1 0.1418 0.6988 0.5622 1\n S S91 1 0.4354 0.6236 0.5088 1\n S S92 1 0.0634 0.1216 0.3602 1\n S S93 1 0.2223 0.8390 0.9235 1\n S S94 1 0.0646 0.1236 0.9912 1\n S S95 1 0.3445 0.7075 0.5789 1\n", "output": "data_image0\n_chemical_formula_structural Rb16Sn16S64\n_chemical_formula_sum \"Rb16 Sn16 S64\"\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8603 0.4736 0.8121 1.0000\n Rb Rb2 1.0000 0.2717 0.9613 0.0714 1.0000\n Rb Rb3 1.0000 0.3603 0.5264 0.6879 1.0000\n Rb Rb4 1.0000 0.2717 0.4613 0.9286 1.0000\n Rb Rb5 1.0000 0.7717 0.0387 0.4286 1.0000\n Rb Rb6 1.0000 0.1397 0.5264 0.1879 1.0000\n Rb Rb7 1.0000 0.3603 0.0264 0.3121 1.0000\n Rb Rb8 1.0000 0.2283 0.9613 0.5714 1.0000\n Rb Rb9 1.0000 0.6397 0.4736 0.3121 1.0000\n Rb Rb10 1.0000 0.7283 0.5387 0.0714 1.0000\n Rb Rb11 1.0000 0.7717 0.5387 0.5714 1.0000\n Rb Rb12 1.0000 0.2283 0.4613 0.4286 1.0000\n Rb Rb13 1.0000 0.6397 0.9736 0.6879 1.0000\n Rb Rb14 1.0000 0.8603 0.9736 0.1879 1.0000\n Rb Rb15 1.0000 0.1397 0.0264 0.8121 1.0000\n Rb Rb16 1.0000 0.7283 0.0387 0.9286 1.0000\n Sn Sn1 1.0000 0.8252 0.7316 0.3261 1.0000\n Sn Sn2 1.0000 0.3252 0.7684 0.8261 1.0000\n Sn Sn3 1.0000 0.0000 0.7500 0.9173 1.0000\n Sn Sn4 1.0000 0.6748 0.2316 0.1739 1.0000\n Sn Sn5 1.0000 0.5000 0.2500 0.5827 1.0000\n Sn Sn6 1.0000 0.8252 0.2316 0.6739 1.0000\n Sn Sn7 1.0000 0.5000 0.2500 0.7707 1.0000\n Sn Sn8 1.0000 0.1748 0.2684 0.6739 1.0000\n Sn Sn9 1.0000 0.1748 0.7684 0.3261 1.0000\n Sn Sn10 1.0000 0.5000 0.7500 0.2293 1.0000\n Sn Sn11 1.0000 0.0000 0.2500 0.0827 1.0000\n Sn Sn12 1.0000 0.0000 0.7500 0.7293 1.0000\n Sn Sn13 1.0000 0.5000 0.7500 0.4173 1.0000\n Sn Sn14 1.0000 0.3252 0.2684 0.1739 1.0000\n Sn Sn15 1.0000 0.0000 0.2500 0.2707 1.0000\n Sn Sn16 1.0000 0.6748 0.7316 0.8261 1.0000\n S S1 1.0000 0.4366 0.6216 0.1398 1.0000\n S S2 1.0000 0.5646 0.8764 0.5088 1.0000\n S S3 1.0000 0.1555 0.7075 0.0789 1.0000\n S S4 1.0000 0.8582 0.3012 0.4378 1.0000\n S S5 1.0000 0.7223 0.1610 0.5765 1.0000\n S S6 1.0000 0.5361 0.3725 0.1693 1.0000\n S S7 1.0000 0.2323 0.8309 0.7226 1.0000\n S S8 1.0000 0.7677 0.6691 0.7226 1.0000\n S S9 1.0000 0.0361 0.1275 0.6693 1.0000\n S S10 1.0000 0.0361 0.6275 0.3307 1.0000\n S S11 1.0000 0.9354 0.3764 0.9912 1.0000\n S S12 1.0000 0.5634 0.3784 0.8602 1.0000\n S S13 1.0000 0.1137 0.9898 0.4211 1.0000\n S S14 1.0000 0.3989 0.6446 0.3236 1.0000\n S S15 1.0000 0.3582 0.6988 0.0622 1.0000\n S S16 1.0000 0.6011 0.3554 0.6764 1.0000\n S S17 1.0000 0.8989 0.3554 0.1764 1.0000\n S S18 1.0000 0.9366 0.3784 0.3602 1.0000\n S S19 1.0000 0.1418 0.1988 0.4378 1.0000\n S S20 1.0000 0.3582 0.1988 0.9378 1.0000\n S S21 1.0000 0.7777 0.1610 0.0765 1.0000\n S S22 1.0000 0.7777 0.6610 0.9235 1.0000\n S S23 1.0000 0.7677 0.1691 0.2774 1.0000\n S S24 1.0000 0.9366 0.8784 0.6398 1.0000\n S S25 1.0000 0.1011 0.1446 0.1764 1.0000\n S S26 1.0000 0.2556 0.8537 0.4235 1.0000\n S S27 1.0000 0.9354 0.8764 0.0088 1.0000\n S S28 1.0000 0.6418 0.3012 0.9378 1.0000\n S S29 1.0000 0.4366 0.1216 0.8602 1.0000\n S S30 1.0000 0.3989 0.1446 0.6764 1.0000\n S S31 1.0000 0.2068 0.0862 0.1693 1.0000\n S S32 1.0000 0.6418 0.8012 0.0622 1.0000\n S S33 1.0000 0.2677 0.3309 0.7774 1.0000\n S S34 1.0000 0.5634 0.8784 0.1398 1.0000\n S S35 1.0000 0.9639 0.8725 0.3307 1.0000\n S S36 1.0000 0.7323 0.1691 0.7774 1.0000\n S S37 1.0000 0.2681 0.8476 0.2226 1.0000\n S S38 1.0000 0.4639 0.6275 0.8307 1.0000\n S S39 1.0000 0.7223 0.6610 0.4235 1.0000\n S S40 1.0000 0.2223 0.3390 0.0765 1.0000\n S S41 1.0000 0.1555 0.2075 0.9211 1.0000\n S S42 1.0000 0.2777 0.3390 0.5765 1.0000\n S S43 1.0000 0.0646 0.6236 0.0088 1.0000\n S S44 1.0000 0.1011 0.6446 0.8236 1.0000\n S S45 1.0000 0.6555 0.7925 0.5789 1.0000\n S S46 1.0000 0.5361 0.8725 0.8307 1.0000\n S S47 1.0000 0.2323 0.3309 0.2774 1.0000\n S S48 1.0000 0.8582 0.8012 0.5622 1.0000\n S S49 1.0000 0.8989 0.8554 0.8236 1.0000\n S S50 1.0000 0.5646 0.3764 0.4912 1.0000\n S S51 1.0000 0.8445 0.7925 0.0789 1.0000\n S S52 1.0000 0.4354 0.1236 0.4912 1.0000\n S S53 1.0000 0.1878 0.0822 0.3236 1.0000\n S S54 1.0000 0.7323 0.6691 0.2226 1.0000\n S S55 1.0000 0.8445 0.2925 0.9211 1.0000\n S S56 1.0000 0.0634 0.6216 0.6398 1.0000\n S S57 1.0000 0.9639 0.3725 0.6693 1.0000\n S S58 1.0000 0.6555 0.2925 0.4211 1.0000\n S S59 1.0000 0.1418 0.6988 0.5622 1.0000\n S S60 1.0000 0.4354 0.6236 0.5088 1.0000\n S S61 1.0000 0.2711 0.8012 0.3602 1.0000\n S S62 1.0000 0.2223 0.8390 0.9235 1.0000\n S S63 1.0000 0.0646 0.1236 0.9912 1.0000\n S S64 1.0000 0.3445 0.7075 0.5789 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1f7c30fa-14e2-4afe-b7cf-c45a2e9bd1a5", "mp_id": "mp-557180", "action_prompt": "Rotate all surrounding atoms within 3.0087 angstrom of the center atom at index 11 by 219.3745 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaAs2(XeF5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs2(XeF5)4\n_chemical_formula_sum 'Ca2 As4 Xe8 F40'\n_cell_volume 1099.1437\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1598 0.6350 0.4080 1\n Ca Ca1 1 0.6598 0.3650 0.5920 1\n As As2 1 0.4914 0.1984 0.3257 1\n As As3 1 0.7304 0.7163 0.1561 1\n As As4 1 0.9914 0.8016 0.6743 1\n As As5 1 0.2304 0.2837 0.8439 1\n Xe Xe6 1 0.9874 0.9688 0.0859 1\n Xe Xe7 1 0.7523 0.2423 0.0916 1\n Xe Xe8 1 0.7063 0.8400 0.6325 1\n Xe Xe9 1 0.4874 0.0312 0.9141 1\n Xe Xe10 1 0.9358 0.3588 0.5270 1\n Xe Xe11 1 0.2063 0.1600 0.3675 1\n Xe Xe12 1 0.2523 0.7577 0.9084 1\n Xe Xe13 1 0.4358 0.6412 0.4730 1\n F F14 1 0.0772 0.9376 0.6734 1\n F F15 1 0.7440 0.9042 0.9846 1\n F F16 1 0.6774 0.0771 0.6359 1\n F F17 1 0.2308 0.3994 0.3630 1\n F F18 1 0.2914 0.2007 0.7220 1\n F F19 1 0.3239 0.3718 0.8909 1\n F F20 1 0.5617 0.5915 0.5583 1\n F F21 1 0.0617 0.4085 0.4417 1\n F F22 1 0.6865 0.2828 0.8717 1\n F F23 1 0.7169 0.5218 0.3339 1\n F F24 1 0.7914 0.7993 0.2780 1\n F F25 1 0.6690 0.6280 0.0399 1\n F F26 1 0.1774 0.9229 0.3641 1\n F F27 1 0.5772 0.0624 0.3266 1\n F F28 1 0.8239 0.6282 0.1091 1\n F F29 1 0.8125 0.3027 0.6159 1\n F F30 1 0.1364 0.2057 0.7866 1\n F F31 1 0.9708 0.9289 0.4682 1\n F F32 1 0.6364 0.7943 0.2134 1\n F F33 1 0.0163 0.6752 0.8767 1\n F F34 1 0.4708 0.0711 0.5318 1\n F F35 1 0.0654 0.6765 0.6050 1\n F F36 1 0.7308 0.6006 0.6370 1\n F F37 1 0.5163 0.3248 0.1233 1\n F F38 1 0.4190 0.0767 0.2610 1\n F F39 1 0.2440 0.0958 0.0154 1\n F F40 1 0.4088 0.3370 0.3302 1\n F F41 1 0.3140 0.8036 0.6918 1\n F F42 1 0.4412 0.8099 0.0790 1\n F F43 1 0.1865 0.7172 0.1283 1\n F F44 1 0.3125 0.6973 0.3841 1\n F F45 1 0.2169 0.4782 0.6661 1\n F F46 1 0.0320 0.7413 0.2622 1\n F F47 1 0.5320 0.2587 0.7378 1\n F F48 1 0.9412 0.1901 0.9210 1\n F F49 1 0.1690 0.3720 0.9601 1\n F F50 1 0.8140 0.1964 0.3082 1\n F F51 1 0.9190 0.9233 0.7390 1\n F F52 1 0.9088 0.6630 0.6698 1\n F F53 1 0.5654 0.3235 0.3950 1\n", "output": "data_image0\n_chemical_formula_structural Ca2As4Xe8F40\n_chemical_formula_sum \"Ca2 As4 Xe8 F40\"\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1598 0.6350 0.4080 1.0000\n Ca Ca2 1.0000 0.6598 0.3650 0.5920 1.0000\n As As1 1.0000 0.4914 0.1984 0.3257 1.0000\n As As2 1.0000 0.7304 0.7163 0.1561 1.0000\n As As3 1.0000 0.9914 0.8016 0.6743 1.0000\n As As4 1.0000 0.2304 0.2837 0.8439 1.0000\n Xe Xe1 1.0000 0.9874 0.9688 0.0859 1.0000\n Xe Xe2 1.0000 0.7523 0.2423 0.0916 1.0000\n Xe Xe3 1.0000 0.7063 0.8400 0.6325 1.0000\n Xe Xe4 1.0000 0.4874 0.0312 0.9141 1.0000\n Xe Xe5 1.0000 0.9358 0.3588 0.5270 1.0000\n Xe Xe6 1.0000 0.2063 0.1600 0.3675 1.0000\n Xe Xe7 1.0000 0.2523 0.7577 0.9084 1.0000\n Xe Xe8 1.0000 0.4358 0.6412 0.4730 1.0000\n F F1 1.0000 0.0772 0.9376 0.6734 1.0000\n F F2 1.0000 0.7440 0.9042 0.9846 1.0000\n F F3 1.0000 0.6774 0.0771 0.6359 1.0000\n F F4 1.0000 0.1859 0.4076 0.3414 1.0000\n F F5 1.0000 0.2914 0.2007 0.7220 1.0000\n F F6 1.0000 0.3239 0.3718 0.8909 1.0000\n F F7 1.0000 0.5617 0.5915 0.5583 1.0000\n F F8 1.0000 0.0617 0.4085 0.4417 1.0000\n F F9 1.0000 0.6865 0.2828 0.8717 1.0000\n F F10 1.0000 0.7169 0.5218 0.3339 1.0000\n F F11 1.0000 0.7914 0.7993 0.2780 1.0000\n F F12 1.0000 0.6690 0.6280 0.0399 1.0000\n F F13 1.0000 0.2276 0.9073 0.4051 1.0000\n F F14 1.0000 0.5772 0.0624 0.3266 1.0000\n F F15 1.0000 0.8239 0.6282 0.1091 1.0000\n F F16 1.0000 0.8125 0.3027 0.6159 1.0000\n F F17 1.0000 0.1364 0.2057 0.7866 1.0000\n F F18 1.0000 0.9708 0.9289 0.4682 1.0000\n F F19 1.0000 0.6364 0.7943 0.2134 1.0000\n F F20 1.0000 0.0163 0.6752 0.8767 1.0000\n F F21 1.0000 0.4708 0.0711 0.5318 1.0000\n F F22 1.0000 0.0654 0.6765 0.6050 1.0000\n F F23 1.0000 0.7308 0.6006 0.6370 1.0000\n F F24 1.0000 0.5163 0.3248 0.1233 1.0000\n F F25 1.0000 0.4190 0.0767 0.2610 1.0000\n F F26 1.0000 0.2440 0.0958 0.0154 1.0000\n F F27 1.0000 0.4088 0.3370 0.3302 1.0000\n F F28 1.0000 0.3140 0.8036 0.6918 1.0000\n F F29 1.0000 0.4412 0.8099 0.0790 1.0000\n F F30 1.0000 0.1865 0.7172 0.1283 1.0000\n F F31 1.0000 0.3125 0.6973 0.3841 1.0000\n F F32 1.0000 0.2169 0.4782 0.6661 1.0000\n F F33 1.0000 0.0320 0.7413 0.2622 1.0000\n F F34 1.0000 0.5320 0.2587 0.7378 1.0000\n F F35 1.0000 0.9412 0.1901 0.9210 1.0000\n F F36 1.0000 0.1690 0.3720 0.9601 1.0000\n F F37 1.0000 0.8140 0.1964 0.3082 1.0000\n F F38 1.0000 0.9190 0.9233 0.7390 1.0000\n F F39 1.0000 0.9088 0.6630 0.6698 1.0000\n F F40 1.0000 0.5654 0.3235 0.3950 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "45fd8f53-0dfd-4351-a563-bae25236a2f9", "mp_id": "mp-557215", "action_prompt": "Rotate all surrounding atoms within 3.1667 angstrom of the center atom at index 17 by 223.6908 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KV2CrO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KV2CrO7\n_chemical_formula_sum 'K2 V4 Cr2 O14'\n_cell_volume 282.1821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3985 0.2500 0.5000 1\n K K1 1 0.6015 0.7500 0.5000 1\n V V2 1 0.0025 0.1234 0.1733 1\n V V3 1 0.9975 0.8766 0.8267 1\n V V4 1 0.9975 0.6234 0.1733 1\n V V5 1 0.0025 0.3766 0.8267 1\n Cr Cr6 1 0.5000 0.5000 0.0000 1\n Cr Cr7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.3224 0.0190 0.2096 1\n O O9 1 0.1293 0.8827 0.6457 1\n O O10 1 0.1586 0.1128 0.8849 1\n O O11 1 0.1293 0.6173 0.3543 1\n O O12 1 0.8707 0.1173 0.3543 1\n O O13 1 0.6776 0.5190 0.2096 1\n O O14 1 0.8414 0.8872 0.1151 1\n O O15 1 0.1586 0.3872 0.1151 1\n O O16 1 0.2837 0.7500 0.0000 1\n O O17 1 0.7163 0.2500 0.0000 1\n O O18 1 0.3224 0.4810 0.7904 1\n O O19 1 0.6776 0.9810 0.7904 1\n O O20 1 0.8707 0.3827 0.6457 1\n O O21 1 0.8414 0.6128 0.8849 1\n", "output": "data_image0\n_chemical_formula_structural K2V4Cr2O14\n_chemical_formula_sum \"K2 V4 Cr2 O14\"\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3985 0.2500 0.5000 1.0000\n K K2 1.0000 0.6015 0.7500 0.5000 1.0000\n V V1 1.0000 0.0336 0.2684 0.5778 1.0000\n V V2 1.0000 0.9975 0.8766 0.8267 1.0000\n V V3 1.0000 0.9975 0.6234 0.1733 1.0000\n V V4 1.0000 0.2839 0.7959 0.1053 1.0000\n Cr Cr1 1.0000 0.8727 0.5219 0.9100 1.0000\n Cr Cr2 1.0000 0.8727 0.0219 0.9100 1.0000\n O O1 1.0000 0.7606 0.1469 0.6846 1.0000\n O O2 1.0000 0.1293 0.8827 0.6457 1.0000\n O O3 1.0000 0.1044 0.5407 0.1282 1.0000\n O O4 1.0000 0.1293 0.6173 0.3543 1.0000\n O O5 1.0000 0.1982 0.2504 0.8081 1.0000\n O O6 1.0000 0.5038 0.6109 0.8324 1.0000\n O O7 1.0000 0.4937 0.9228 0.9688 1.0000\n O O8 1.0000 0.9874 0.4920 0.6848 1.0000\n O O9 1.0000 0.2837 0.7500 0.0000 1.0000\n O O10 1.0000 0.7163 0.2500 0.0000 1.0000\n O O11 1.0000 0.0943 0.8526 0.2646 1.0000\n O O12 1.0000 0.8374 0.3166 0.4124 1.0000\n O O13 1.0000 0.8638 0.6381 0.5973 1.0000\n O O14 1.0000 0.6106 0.9716 0.4122 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cbe71421-eff6-4870-9499-9907b64e70ea", "mp_id": "mp-557266", "action_prompt": "Rotate all surrounding atoms within 2.2633 angstrom of the center atom at index 6 by 281.7968 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgO2\n_chemical_formula_sum 'Hg4 O8'\n_cell_volume 191.9339\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.5000 0.0000 0.5000 1\n Hg Hg1 1 0.0000 0.0000 0.0000 1\n Hg Hg2 1 0.0000 0.5000 0.5000 1\n Hg Hg3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.4157 0.5674 0.5712 1\n O O5 1 0.0843 0.0674 0.4288 1\n O O6 1 0.0843 0.5674 0.0712 1\n O O7 1 0.4157 0.0674 0.9288 1\n O O8 1 0.5843 0.4326 0.4288 1\n O O9 1 0.5843 0.9326 0.0712 1\n O O10 1 0.9157 0.4326 0.9288 1\n O O11 1 0.9157 0.9326 0.5712 1\n", "output": "data_image0\n_chemical_formula_structural Hg4O8\n_chemical_formula_sum \"Hg4 O8\"\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Hg Hg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg3 1.0000 0.0000 0.5000 0.5000 1.0000\n Hg Hg4 1.0000 0.5000 0.6241 0.9914 1.0000\n O O1 1.0000 0.4157 0.5674 0.5712 1.0000\n O O2 1.0000 0.0843 0.0674 0.4288 1.0000\n O O3 1.0000 0.0843 0.5674 0.0712 1.0000\n O O4 1.0000 0.4157 0.0674 0.9288 1.0000\n O O5 1.0000 0.5843 0.4326 0.4288 1.0000\n O O6 1.0000 0.5843 0.9326 0.0712 1.0000\n O O7 1.0000 0.9157 0.6905 0.1161 1.0000\n O O8 1.0000 0.9157 0.9326 0.5712 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2f72ffa5-e747-4184-ae07-3397de0e2c03", "mp_id": "mp-557389", "action_prompt": "Rotate all surrounding atoms within 2.3959 angstrom of the center atom at index 21 by 295.2450 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KMn5(SeO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn5(SeO3)6\n_chemical_formula_sum 'K2 Mn10 Se12 O36'\n_cell_volume 920.6828\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9996 0.0004 0.7500 1\n K K1 1 0.0004 0.9996 0.2500 1\n Mn Mn2 1 0.3308 0.3319 0.1667 1\n Mn Mn3 1 0.6244 0.0014 0.2493 1\n Mn Mn4 1 0.3756 0.9986 0.7507 1\n Mn Mn5 1 0.9986 0.3756 0.2507 1\n Mn Mn6 1 0.3865 0.6135 0.2500 1\n Mn Mn7 1 0.0014 0.6244 0.7493 1\n Mn Mn8 1 0.6681 0.6692 0.3333 1\n Mn Mn9 1 0.6692 0.6681 0.8333 1\n Mn Mn10 1 0.3319 0.3308 0.6667 1\n Mn Mn11 1 0.6135 0.3865 0.7500 1\n Se Se12 1 0.3054 0.0806 0.4169 1\n Se Se13 1 0.3118 0.6137 0.9158 1\n Se Se14 1 0.0806 0.3054 0.9169 1\n Se Se15 1 0.6946 0.9194 0.5831 1\n Se Se16 1 0.6126 0.0889 0.9110 1\n Se Se17 1 0.3863 0.6882 0.5842 1\n Se Se18 1 0.9111 0.3874 0.5890 1\n Se Se19 1 0.6137 0.3118 0.4158 1\n Se Se20 1 0.3874 0.9111 0.0890 1\n Se Se21 1 0.9194 0.6946 0.0831 1\n Se Se22 1 0.6882 0.3863 0.0842 1\n Se Se23 1 0.0889 0.6126 0.4110 1\n O O24 1 0.4591 0.1475 0.8109 1\n O O25 1 0.8419 0.6964 0.9253 1\n O O26 1 0.3928 0.1510 0.3112 1\n O O27 1 0.4531 0.4052 0.3115 1\n O O28 1 0.8652 0.3040 0.1424 1\n O O29 1 0.3118 0.5317 0.0724 1\n O O30 1 0.6936 0.1917 0.8487 1\n O O31 1 0.1718 0.1242 0.8641 1\n O O32 1 0.6072 0.8490 0.6888 1\n O O33 1 0.3040 0.8652 0.6424 1\n O O34 1 0.4683 0.6882 0.4276 1\n O O35 1 0.8282 0.8758 0.1359 1\n O O36 1 0.4052 0.4531 0.8115 1\n O O37 1 0.1510 0.3928 0.8112 1\n O O38 1 0.4645 0.8385 0.9303 1\n O O39 1 0.8385 0.4645 0.4303 1\n O O40 1 0.5409 0.8525 0.1891 1\n O O41 1 0.1581 0.3036 0.0747 1\n O O42 1 0.8525 0.5409 0.6891 1\n O O43 1 0.5355 0.1615 0.0697 1\n O O44 1 0.6960 0.1348 0.3576 1\n O O45 1 0.3064 0.8083 0.1513 1\n O O46 1 0.5948 0.5469 0.1885 1\n O O47 1 0.8083 0.3064 0.6513 1\n O O48 1 0.1917 0.6936 0.3487 1\n O O49 1 0.1615 0.5355 0.5697 1\n O O50 1 0.8490 0.6072 0.1888 1\n O O51 1 0.3036 0.1581 0.5747 1\n O O52 1 0.5317 0.3118 0.5724 1\n O O53 1 0.5469 0.5948 0.6885 1\n O O54 1 0.1242 0.1718 0.3641 1\n O O55 1 0.8758 0.8282 0.6359 1\n O O56 1 0.1348 0.6960 0.8576 1\n O O57 1 0.1475 0.4591 0.3109 1\n O O58 1 0.6964 0.8419 0.4253 1\n O O59 1 0.6882 0.4683 0.9276 1\n", "output": "data_image0\n_chemical_formula_structural K2Mn10Se12O36\n_chemical_formula_sum \"K2 Mn10 Se12 O36\"\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9996 0.0004 0.7500 1.0000\n K K2 1.0000 0.0004 0.9996 0.2500 1.0000\n Mn Mn1 1.0000 0.3308 0.3319 0.1667 1.0000\n Mn Mn2 1.0000 0.6244 0.0014 0.2493 1.0000\n Mn Mn3 1.0000 0.3756 0.9986 0.7507 1.0000\n Mn Mn4 1.0000 0.9986 0.3756 0.2507 1.0000\n Mn Mn5 1.0000 0.3865 0.6135 0.2500 1.0000\n Mn Mn6 1.0000 0.0014 0.6244 0.7493 1.0000\n Mn Mn7 1.0000 0.6681 0.6692 0.3333 1.0000\n Mn Mn8 1.0000 0.6692 0.6681 0.8333 1.0000\n Mn Mn9 1.0000 0.3319 0.3308 0.6667 1.0000\n Mn Mn10 1.0000 0.6135 0.3865 0.7500 1.0000\n Se Se1 1.0000 0.3054 0.0806 0.4169 1.0000\n Se Se2 1.0000 0.3118 0.6137 0.9158 1.0000\n Se Se3 1.0000 0.0806 0.3054 0.9169 1.0000\n Se Se4 1.0000 0.6946 0.9194 0.5831 1.0000\n Se Se5 1.0000 0.6126 0.0889 0.9110 1.0000\n Se Se6 1.0000 0.3863 0.6882 0.5842 1.0000\n Se Se7 1.0000 0.9111 0.3874 0.5890 1.0000\n Se Se8 1.0000 0.6137 0.3118 0.4158 1.0000\n Se Se9 1.0000 0.3874 0.9111 0.0890 1.0000\n Se Se10 1.0000 0.9194 0.6946 0.0831 1.0000\n Se Se11 1.0000 0.6882 0.3863 0.0842 1.0000\n Se Se12 1.0000 0.0889 0.6126 0.4110 1.0000\n O O1 1.0000 0.4591 0.1475 0.8109 1.0000\n O O2 1.0000 0.9011 0.6265 0.9253 1.0000\n O O3 1.0000 0.3928 0.1510 0.3112 1.0000\n O O4 1.0000 0.4531 0.4052 0.3115 1.0000\n O O5 1.0000 0.8652 0.3040 0.1424 1.0000\n O O6 1.0000 0.3118 0.5317 0.0724 1.0000\n O O7 1.0000 0.6936 0.1917 0.8487 1.0000\n O O8 1.0000 0.1718 0.1242 0.8641 1.0000\n O O9 1.0000 0.6072 0.8490 0.6888 1.0000\n O O10 1.0000 0.3040 0.8652 0.6424 1.0000\n O O11 1.0000 0.4683 0.6882 0.4276 1.0000\n O O12 1.0000 0.7374 0.7720 0.1359 1.0000\n O O13 1.0000 0.4052 0.4531 0.8115 1.0000\n O O14 1.0000 0.1510 0.3928 0.8112 1.0000\n O O15 1.0000 0.4645 0.8385 0.9303 1.0000\n O O16 1.0000 0.8385 0.4645 0.4303 1.0000\n O O17 1.0000 0.5409 0.8525 0.1891 1.0000\n O O18 1.0000 0.1581 0.3036 0.0747 1.0000\n O O19 1.0000 0.8525 0.5409 0.6891 1.0000\n O O20 1.0000 0.5355 0.1615 0.0697 1.0000\n O O21 1.0000 0.6960 0.1348 0.3576 1.0000\n O O22 1.0000 0.3064 0.8083 0.1513 1.0000\n O O23 1.0000 0.5948 0.5469 0.1885 1.0000\n O O24 1.0000 0.8083 0.3064 0.6513 1.0000\n O O25 1.0000 0.1917 0.6936 0.3487 1.0000\n O O26 1.0000 0.1615 0.5355 0.5697 1.0000\n O O27 1.0000 0.0144 0.5396 0.1888 1.0000\n O O28 1.0000 0.3036 0.1581 0.5747 1.0000\n O O29 1.0000 0.5317 0.3118 0.5724 1.0000\n O O30 1.0000 0.5469 0.5948 0.6885 1.0000\n O O31 1.0000 0.1242 0.1718 0.3641 1.0000\n O O32 1.0000 0.8758 0.8282 0.6359 1.0000\n O O33 1.0000 0.1348 0.6960 0.8576 1.0000\n O O34 1.0000 0.1475 0.4591 0.3109 1.0000\n O O35 1.0000 0.6964 0.8419 0.4253 1.0000\n O O36 1.0000 0.6882 0.4683 0.9276 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f3be1ba8-97a5-44e0-aeda-60f9255cf128", "mp_id": "mp-557574", "action_prompt": "Rotate all surrounding atoms within 2.8900 angstrom of the center atom at index 2 by 187.4276 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu2HgGeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2HgGeS4\n_chemical_formula_sum 'Cu4 Hg2 Ge2 S8'\n_cell_volume 315.8689\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0234 0.1667 0.7504 1\n Cu Cu1 1 0.5234 0.8333 0.7496 1\n Cu Cu2 1 0.0234 0.1667 0.2496 1\n Cu Cu3 1 0.5234 0.8333 0.2504 1\n Hg Hg4 1 0.5274 0.3488 -0.0000 1\n Hg Hg5 1 0.0274 0.6512 0.5000 1\n Ge Ge6 1 0.0181 0.6757 -0.0000 1\n Ge Ge7 1 0.5181 0.3243 0.5000 1\n S S8 1 0.3833 0.1568 0.2694 1\n S S9 1 0.8833 0.8432 0.7694 1\n S S10 1 0.3833 0.1568 0.7306 1\n S S11 1 0.9291 0.3402 -0.0000 1\n S S12 1 0.4291 0.6598 0.5000 1\n S S13 1 0.8739 0.2892 0.5000 1\n S S14 1 0.3739 0.7108 -0.0000 1\n S S15 1 0.8833 0.8432 0.2306 1\n", "output": "data_image0\n_chemical_formula_structural Cu4Hg2Ge2S8\n_chemical_formula_sum \"Cu4 Hg2 Ge2 S8\"\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.0234 0.1667 0.7504 1.0000\n Cu Cu2 1.0000 0.5234 0.8333 0.7496 1.0000\n Cu Cu3 1.0000 0.0234 0.1667 0.2496 1.0000\n Cu Cu4 1.0000 0.5234 0.8333 0.2504 1.0000\n Hg Hg1 1.0000 0.5274 0.3488 0.0000 1.0000\n Hg Hg2 1.0000 0.0274 0.6512 0.5000 1.0000\n Ge Ge1 1.0000 0.0181 0.6757 0.0000 1.0000\n Ge Ge2 1.0000 0.5181 0.3243 0.5000 1.0000\n S S1 1.0000 0.6697 0.1568 0.1917 1.0000\n S S2 1.0000 0.8833 0.8432 0.7694 1.0000\n S S3 1.0000 0.3833 0.1568 0.7306 1.0000\n S S4 1.0000 0.0860 0.3402 0.4008 1.0000\n S S5 1.0000 0.4291 0.6598 0.5000 1.0000\n S S6 1.0000 0.2194 0.2892 0.9109 1.0000\n S S7 1.0000 0.3739 0.7108 0.0000 1.0000\n S S8 1.0000 0.1678 0.8432 0.1770 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a2aae296-f548-4982-818f-4fe3e9152cc0", "mp_id": "mp-557589", "action_prompt": "Rotate all surrounding atoms within 3.4646 angstrom of the center atom at index 6 by 203.2715 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlZn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZn(PO3)3\n_chemical_formula_sum 'Tl4 Zn4 P12 O36'\n_cell_volume 833.0917\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0788 0.1409 0.2500 1\n Tl Tl1 1 0.9212 0.8591 0.7500 1\n Tl Tl2 1 0.0788 0.3591 0.7500 1\n Tl Tl3 1 0.9212 0.6409 0.2500 1\n Zn Zn4 1 0.0000 0.0000 0.0000 1\n Zn Zn5 1 0.0000 0.5000 0.5000 1\n Zn Zn6 1 0.0000 0.0000 0.5000 1\n Zn Zn7 1 0.0000 0.5000 0.0000 1\n P P8 1 0.5102 0.9155 0.1347 1\n P P9 1 0.4898 0.0845 0.6347 1\n P P10 1 0.5102 0.5845 0.8653 1\n P P11 1 0.2505 0.7500 0.0000 1\n P P12 1 0.5102 0.9155 0.3653 1\n P P13 1 0.4898 0.4155 0.3653 1\n P P14 1 0.2505 0.7500 0.5000 1\n P P15 1 0.7495 0.2500 0.5000 1\n P P16 1 0.4898 0.4155 0.1347 1\n P P17 1 0.5102 0.5845 0.6347 1\n P P18 1 0.4898 0.0845 0.8653 1\n P P19 1 0.7495 0.2500 0.0000 1\n O O20 1 0.5507 0.2976 0.4174 1\n O O21 1 0.5507 0.2976 0.0826 1\n O O22 1 0.7920 0.9373 0.3739 1\n O O23 1 0.4493 0.7976 0.4174 1\n O O24 1 0.3231 0.0029 0.3989 1\n O O25 1 0.4493 0.7024 0.9174 1\n O O26 1 0.5507 0.2024 0.5826 1\n O O27 1 0.1046 0.6576 0.0494 1\n O O28 1 0.3231 0.4971 0.8989 1\n O O29 1 0.5571 0.3793 0.2500 1\n O O30 1 0.6769 0.5029 0.3989 1\n O O31 1 0.4429 0.6207 0.7500 1\n O O32 1 0.7920 0.5627 0.6261 1\n O O33 1 0.6769 0.9971 0.8989 1\n O O34 1 0.2080 0.4373 0.1261 1\n O O35 1 0.1046 0.6576 0.4506 1\n O O36 1 0.4429 0.8793 0.2500 1\n O O37 1 0.6769 0.9971 0.6011 1\n O O38 1 0.1046 0.8424 0.9506 1\n O O39 1 0.4493 0.7024 0.5826 1\n O O40 1 0.2080 0.0627 0.6261 1\n O O41 1 0.3231 0.0029 0.1011 1\n O O42 1 0.6769 0.5029 0.1011 1\n O O43 1 0.2080 0.0627 0.8739 1\n O O44 1 0.2080 0.4373 0.3739 1\n O O45 1 0.8954 0.1576 0.4506 1\n O O46 1 0.7920 0.5627 0.8739 1\n O O47 1 0.5571 0.1207 0.7500 1\n O O48 1 0.1046 0.8424 0.5494 1\n O O49 1 0.3231 0.4971 0.6011 1\n O O50 1 0.8954 0.1576 0.0494 1\n O O51 1 0.5507 0.2024 0.9174 1\n O O52 1 0.7920 0.9373 0.1261 1\n O O53 1 0.8954 0.3424 0.9506 1\n O O54 1 0.8954 0.3424 0.5494 1\n O O55 1 0.4493 0.7976 0.0826 1\n", "output": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36\n_chemical_formula_sum \"Tl4 Zn4 P12 O36\"\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.0788 0.1409 0.2500 1.0000\n Tl Tl2 1.0000 0.9212 0.8591 0.7500 1.0000\n Tl Tl3 1.0000 0.0788 0.3591 0.7500 1.0000\n Tl Tl4 1.0000 0.9212 0.6409 0.2500 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.5102 0.9155 0.1347 1.0000\n P P2 1.0000 0.4898 0.8647 0.4070 1.0000\n P P3 1.0000 0.5102 0.5845 0.8653 1.0000\n P P4 1.0000 0.2505 0.7500 0.0000 1.0000\n P P5 1.0000 0.5102 0.2167 0.9570 1.0000\n P P6 1.0000 0.4898 0.4155 0.3653 1.0000\n P P7 1.0000 0.2505 0.3110 0.7730 1.0000\n P P8 1.0000 0.7495 0.7703 0.5910 1.0000\n P P9 1.0000 0.4898 0.4155 0.1347 1.0000\n P P10 1.0000 0.5102 0.5845 0.6347 1.0000\n P P11 1.0000 0.4898 0.0845 0.8653 1.0000\n P P12 1.0000 0.7495 0.2500 0.0000 1.0000\n O O1 1.0000 0.5507 0.2976 0.4174 1.0000\n O O2 1.0000 0.5507 0.2976 0.0826 1.0000\n O O3 1.0000 0.7920 0.1930 0.9570 1.0000\n O O4 1.0000 0.4493 0.7976 0.4174 1.0000\n O O5 1.0000 0.3231 0.0407 0.5939 1.0000\n O O6 1.0000 0.4493 0.7024 0.9174 1.0000\n O O7 1.0000 0.5507 0.2024 0.5826 1.0000\n O O8 1.0000 0.1046 0.6576 0.0494 1.0000\n O O9 1.0000 0.3231 0.4971 0.8989 1.0000\n O O10 1.0000 0.5571 0.3793 0.2500 1.0000\n O O11 1.0000 0.6769 0.5029 0.3989 1.0000\n O O12 1.0000 0.4429 0.6207 0.7500 1.0000\n O O13 1.0000 0.7920 0.5627 0.6261 1.0000\n O O14 1.0000 0.6769 0.9971 0.8989 1.0000\n O O15 1.0000 0.2080 0.4373 0.1261 1.0000\n O O16 1.0000 0.1046 0.6576 0.4506 1.0000\n O O17 1.0000 0.4429 0.8793 0.2500 1.0000\n O O18 1.0000 0.6769 0.0407 0.7700 1.0000\n O O19 1.0000 0.1046 0.8424 0.9506 1.0000\n O O20 1.0000 0.4493 0.7024 0.5826 1.0000\n O O21 1.0000 0.2080 0.8883 0.4070 1.0000\n O O22 1.0000 0.3231 0.0029 0.1011 1.0000\n O O23 1.0000 0.6769 0.5029 0.1011 1.0000\n O O24 1.0000 0.2080 0.0627 0.8739 1.0000\n O O25 1.0000 0.2080 0.4373 0.3739 1.0000\n O O26 1.0000 0.8954 0.8764 0.6027 1.0000\n O O27 1.0000 0.7920 0.5627 0.8739 1.0000\n O O28 1.0000 0.5571 0.1207 0.7500 1.0000\n O O29 1.0000 0.1046 0.2049 0.7612 1.0000\n O O30 1.0000 0.3231 0.4971 0.6011 1.0000\n O O31 1.0000 0.8954 0.1576 0.0494 1.0000\n O O32 1.0000 0.5507 0.2024 0.9174 1.0000\n O O33 1.0000 0.7920 0.9373 0.1261 1.0000\n O O34 1.0000 0.8954 0.3424 0.9506 1.0000\n O O35 1.0000 0.8954 0.3424 0.5494 1.0000\n O O36 1.0000 0.4493 0.7976 0.0826 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9524d65e-df13-43a0-922d-296a6ad5528a", "mp_id": "mp-557752", "action_prompt": "Rotate all surrounding atoms within 1.7364 angstrom of the center atom at index 6 by 297.6940 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsHSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHSO4\n_chemical_formula_sum 'Cs2 H2 S2 O8'\n_cell_volume 239.3286\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.9861 0.7153 1\n Cs Cs1 1 0.7500 0.0138 0.2847 1\n H H2 1 0.5000 0.5000 0.0000 1\n H H3 1 0.0000 0.5000 0.0000 1\n S S4 1 0.7500 0.4544 0.7593 1\n S S5 1 0.2500 0.5456 0.2407 1\n O O6 1 0.4567 0.6223 0.1168 1\n O O7 1 0.5433 0.3777 0.8831 1\n O O8 1 0.7500 0.3126 0.6108 1\n O O9 1 0.0433 0.6223 0.1168 1\n O O10 1 0.9567 0.3777 0.8831 1\n O O11 1 0.2500 0.2820 0.2987 1\n O O12 1 0.2500 0.6874 0.3892 1\n O O13 1 0.7500 0.7180 0.7013 1\n", "output": "data_image0\n_chemical_formula_structural Cs2H2S2O8\n_chemical_formula_sum \"Cs2 H2 S2 O8\"\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.9861 0.7153 1.0000\n Cs Cs2 1.0000 0.7500 0.0139 0.2847 1.0000\n H H1 1.0000 0.5000 0.4092 0.1656 1.0000\n H H2 1.0000 0.0000 0.5000 0.0000 1.0000\n S S1 1.0000 0.7500 0.4544 0.7593 1.0000\n S S2 1.0000 0.2500 0.7196 0.2077 1.0000\n O O1 1.0000 0.4567 0.6223 0.1168 1.0000\n O O2 1.0000 0.5433 0.3777 0.8831 1.0000\n O O3 1.0000 0.7500 0.3126 0.6108 1.0000\n O O4 1.0000 0.0433 0.6223 0.1168 1.0000\n O O5 1.0000 0.9567 0.3777 0.8831 1.0000\n O O6 1.0000 0.2500 0.2820 0.2987 1.0000\n O O7 1.0000 0.2500 0.6874 0.3892 1.0000\n O O8 1.0000 0.7500 0.7180 0.7013 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "21b78b0f-d55e-4fbb-9c9d-81b55a329365", "mp_id": "mp-557824", "action_prompt": "Rotate all surrounding atoms within 3.7115 angstrom of the center atom at index 35 by 270.2136 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2(ReS2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2(ReS2)3\n_chemical_formula_sum 'Rb8 Re12 S24'\n_cell_volume 1015.1501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6192 0.3808 0.2500 1\n Rb Rb1 1 0.8609 0.3670 0.4803 1\n Rb Rb2 1 0.2162 0.7838 0.2500 1\n Rb Rb3 1 0.1391 0.6330 0.5198 1\n Rb Rb4 1 0.7838 0.2162 0.7500 1\n Rb Rb5 1 0.3670 0.8609 0.9802 1\n Rb Rb6 1 0.3808 0.6192 0.7500 1\n Rb Rb7 1 0.6330 0.1391 0.0197 1\n Re Re8 1 0.9973 0.6881 0.9782 1\n Re Re9 1 0.5386 0.8804 0.3734 1\n Re Re10 1 0.1196 0.4614 0.1266 1\n Re Re11 1 0.8804 0.5386 0.8734 1\n Re Re12 1 0.0027 0.3119 0.0218 1\n Re Re13 1 0.3992 0.1813 0.4135 1\n Re Re14 1 0.1813 0.3992 0.9135 1\n Re Re15 1 0.8187 0.6008 0.0865 1\n Re Re16 1 0.3119 0.0027 0.5218 1\n Re Re17 1 0.6881 0.9973 0.4782 1\n Re Re18 1 0.4614 0.1196 0.6266 1\n Re Re19 1 0.6008 0.8187 0.5865 1\n S S20 1 0.7316 0.9371 0.6724 1\n S S21 1 0.0629 0.2684 0.8276 1\n S S22 1 0.9494 0.3822 0.2142 1\n S S23 1 0.2009 0.2780 0.5595 1\n S S24 1 0.7273 0.5772 0.7029 1\n S S25 1 0.5772 0.7273 0.2029 1\n S S26 1 0.7220 0.7991 0.9405 1\n S S27 1 0.5448 0.2774 0.5178 1\n S S28 1 0.2780 0.2009 0.0594 1\n S S29 1 0.9351 0.0022 0.4297 1\n S S30 1 0.9978 0.0649 0.0703 1\n S S31 1 0.6178 0.0506 0.2858 1\n S S32 1 0.7991 0.7220 0.4406 1\n S S33 1 0.3822 0.9494 0.7143 1\n S S34 1 0.2684 0.0629 0.3276 1\n S S35 1 0.0649 0.9978 0.5703 1\n S S36 1 0.0022 0.9351 0.9297 1\n S S37 1 0.2727 0.4228 0.2971 1\n S S38 1 0.4228 0.2727 0.7971 1\n S S39 1 0.2774 0.5448 0.0177 1\n S S40 1 0.0506 0.6178 0.7857 1\n S S41 1 0.9371 0.7316 0.1724 1\n S S42 1 0.7226 0.4552 0.9822 1\n S S43 1 0.4552 0.7226 0.4823 1\n", "output": "data_image0\n_chemical_formula_structural Rb8Re12S24\n_chemical_formula_sum \"Rb8 Re12 S24\"\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6192 0.3808 0.2500 1.0000\n Rb Rb2 1.0000 0.7951 0.4430 0.4803 1.0000\n Rb Rb3 1.0000 0.2162 0.7838 0.2500 1.0000\n Rb Rb4 1.0000 0.6869 0.1215 0.5198 1.0000\n Rb Rb5 1.0000 0.5803 0.6054 0.7500 1.0000\n Rb Rb6 1.0000 0.3670 0.8609 0.9802 1.0000\n Rb Rb7 1.0000 0.3808 0.6192 0.7500 1.0000\n Rb Rb8 1.0000 0.6330 0.1391 0.0197 1.0000\n Re Re1 1.0000 0.9973 0.6881 0.9782 1.0000\n Re Re2 1.0000 0.5386 0.8804 0.3734 1.0000\n Re Re3 1.0000 0.1196 0.4614 0.1266 1.0000\n Re Re4 1.0000 0.8804 0.5386 0.8734 1.0000\n Re Re5 1.0000 0.0027 0.3119 0.0218 1.0000\n Re Re6 1.0000 0.3992 0.1813 0.4135 1.0000\n Re Re7 1.0000 0.1813 0.3992 0.9135 1.0000\n Re Re8 1.0000 0.8187 0.6008 0.0865 1.0000\n Re Re9 1.0000 0.0604 0.2801 0.5218 1.0000\n Re Re10 1.0000 0.6881 0.9973 0.4782 1.0000\n Re Re11 1.0000 0.4614 0.1196 0.6266 1.0000\n Re Re12 1.0000 0.6008 0.8187 0.5865 1.0000\n S S1 1.0000 0.7316 0.9371 0.6724 1.0000\n S S2 1.0000 0.0629 0.2684 0.8276 1.0000\n S S3 1.0000 0.9494 0.3822 0.2142 1.0000\n S S4 1.0000 0.3140 0.2501 0.5595 1.0000\n S S5 1.0000 0.7273 0.5772 0.7029 1.0000\n S S6 1.0000 0.5772 0.7273 0.2029 1.0000\n S S7 1.0000 0.7220 0.7991 0.9405 1.0000\n S S8 1.0000 0.5448 0.2774 0.5178 1.0000\n S S9 1.0000 0.2780 0.2009 0.0594 1.0000\n S S10 1.0000 0.4171 0.5668 0.4297 1.0000\n S S11 1.0000 0.9978 0.0649 0.0703 1.0000\n S S12 1.0000 0.6178 0.0506 0.2858 1.0000\n S S13 1.0000 0.7991 0.7220 0.4406 1.0000\n S S14 1.0000 0.1933 0.6535 0.7143 1.0000\n S S15 1.0000 0.2684 0.0629 0.3276 1.0000\n S S16 1.0000 0.0649 0.9978 0.5703 1.0000\n S S17 1.0000 0.0022 0.9351 0.9297 1.0000\n S S18 1.0000 0.2727 0.4228 0.2971 1.0000\n S S19 1.0000 0.4228 0.2727 0.7971 1.0000\n S S20 1.0000 0.2774 0.5448 0.0177 1.0000\n S S21 1.0000 0.0506 0.6178 0.7857 1.0000\n S S22 1.0000 0.9371 0.7316 0.1724 1.0000\n S S23 1.0000 0.7226 0.4552 0.9822 1.0000\n S S24 1.0000 0.9714 0.7083 0.4823 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "13622d34-ee53-4655-884e-1aefc5449c7c", "mp_id": "mp-557864", "action_prompt": "Rotate all surrounding atoms within 3.9673 angstrom of the center atom at index 21 by 289.5953 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe2WC10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2WC10(SeO5)2\n_chemical_formula_sum 'Fe4 W2 C20 Se4 O20'\n_cell_volume 961.3305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.2855 0.0061 0.2734 1\n Fe Fe1 1 0.3570 0.3260 0.3637 1\n Fe Fe2 1 0.7145 0.9939 0.7266 1\n Fe Fe3 1 0.6430 0.6740 0.6363 1\n W W4 1 0.6054 0.7288 0.8319 1\n W W5 1 0.3946 0.2712 0.1681 1\n C C6 1 0.6302 0.3876 0.1374 1\n C C7 1 0.4308 0.5895 0.6262 1\n C C8 1 0.5666 0.1559 0.0753 1\n C C9 1 0.4334 0.8441 0.9247 1\n C C10 1 0.9079 0.0448 0.7831 1\n C C11 1 0.2142 0.4872 0.3653 1\n C C12 1 0.7185 0.5276 0.8609 1\n C C13 1 0.5692 0.4105 0.3738 1\n C C14 1 0.2815 0.4724 0.1391 1\n C C15 1 0.7801 0.7544 0.9324 1\n C C16 1 0.3698 0.6124 0.8626 1\n C C17 1 0.5542 0.1278 0.7743 1\n C C18 1 0.7858 0.5128 0.6347 1\n C C19 1 0.3046 0.2524 0.4845 1\n C C20 1 0.7713 0.0793 0.6094 1\n C C21 1 0.6954 0.7476 0.5155 1\n C C22 1 0.4458 0.8722 0.2257 1\n C C23 1 0.0921 0.9552 0.2169 1\n C C24 1 0.2199 0.2456 0.0676 1\n C C25 1 0.2287 0.9207 0.3906 1\n Se Se26 1 0.1098 0.2207 0.3021 1\n Se Se27 1 0.4556 0.8732 0.6884 1\n Se Se28 1 0.5444 0.1268 0.3116 1\n Se Se29 1 0.8902 0.7793 0.6979 1\n O O30 1 0.2213 0.5860 0.1205 1\n O O31 1 0.6638 0.0949 0.0210 1\n O O32 1 0.2950 0.5361 0.6174 1\n O O33 1 0.8774 0.4094 0.6333 1\n O O34 1 0.2372 0.5463 0.8799 1\n O O35 1 0.1226 0.5906 0.3667 1\n O O36 1 0.0340 0.0760 0.8175 1\n O O37 1 0.5454 0.7831 0.1976 1\n O O38 1 0.9660 0.9240 0.1825 1\n O O39 1 0.7277 0.7970 0.4366 1\n O O40 1 0.3362 0.9051 0.9790 1\n O O41 1 0.8790 0.7689 0.9885 1\n O O42 1 0.2723 0.2030 0.5634 1\n O O43 1 0.1939 0.8669 0.4683 1\n O O44 1 0.4546 0.2169 0.8024 1\n O O45 1 0.8061 0.1331 0.5317 1\n O O46 1 0.1210 0.2311 0.0115 1\n O O47 1 0.7628 0.4537 0.1201 1\n O O48 1 0.7050 0.4639 0.3826 1\n O O49 1 0.7787 0.4140 0.8795 1\n", "output": "data_image0\n_chemical_formula_structural Fe4W2C20Se4O20\n_chemical_formula_sum \"Fe4 W2 C20 Se4 O20\"\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.2855 0.0061 0.2734 1.0000\n Fe Fe2 1.0000 0.3570 0.3260 0.3637 1.0000\n Fe Fe3 1.0000 0.7145 0.9939 0.7266 1.0000\n Fe Fe4 1.0000 0.7260 0.6891 0.6363 1.0000\n W W1 1.0000 0.6054 0.7288 0.8319 1.0000\n W W2 1.0000 0.3946 0.2712 0.1681 1.0000\n C C1 1.0000 0.6302 0.3876 0.1374 1.0000\n C C2 1.0000 0.7792 0.5057 0.6262 1.0000\n C C3 1.0000 0.5666 0.1559 0.0753 1.0000\n C C4 1.0000 0.4334 0.8441 0.9247 1.0000\n C C5 1.0000 0.9079 0.0448 0.7831 1.0000\n C C6 1.0000 0.2142 0.4872 0.3653 1.0000\n C C7 1.0000 0.7185 0.5276 0.8609 1.0000\n C C8 1.0000 0.5692 0.4105 0.3738 1.0000\n C C9 1.0000 0.2815 0.4724 0.1391 1.0000\n C C10 1.0000 0.7801 0.7544 0.9324 1.0000\n C C11 1.0000 0.3698 0.6124 0.8626 1.0000\n C C12 1.0000 0.5542 0.1278 0.7743 1.0000\n C C13 1.0000 0.9701 0.7253 0.6347 1.0000\n C C14 1.0000 0.3046 0.2524 0.4845 1.0000\n C C15 1.0000 0.5260 0.5414 0.6094 1.0000\n C C16 1.0000 0.6954 0.7476 0.5155 1.0000\n C C17 1.0000 0.4458 0.8722 0.2257 1.0000\n C C18 1.0000 0.0921 0.9552 0.2169 1.0000\n C C19 1.0000 0.2199 0.2456 0.0676 1.0000\n C C20 1.0000 0.2287 0.9207 0.3906 1.0000\n Se Se1 1.0000 0.1098 0.2207 0.3021 1.0000\n Se Se2 1.0000 0.4012 0.6399 0.6884 1.0000\n Se Se3 1.0000 0.5444 0.1268 0.3116 1.0000\n Se Se4 1.0000 0.6353 0.9086 0.6979 1.0000\n O O1 1.0000 0.2213 0.5860 0.1205 1.0000\n O O2 1.0000 0.6638 0.0949 0.0210 1.0000\n O O3 1.0000 0.8133 0.3886 0.6174 1.0000\n O O4 1.0000 0.1269 0.7485 0.6333 1.0000\n O O5 1.0000 0.2372 0.5463 0.8799 1.0000\n O O6 1.0000 0.7975 0.2733 0.3667 1.0000\n O O7 1.0000 0.0340 0.0760 0.8175 1.0000\n O O8 1.0000 0.5454 0.7831 0.1976 1.0000\n O O9 1.0000 0.9660 0.9240 0.1825 1.0000\n O O10 1.0000 0.6732 0.7850 0.4366 1.0000\n O O11 1.0000 0.3362 0.9051 0.9790 1.0000\n O O12 1.0000 0.8790 0.7689 0.9885 1.0000\n O O13 1.0000 0.2723 0.2030 0.5634 1.0000\n O O14 1.0000 0.4259 0.4396 0.4683 1.0000\n O O15 1.0000 0.4546 0.2169 0.8024 1.0000\n O O16 1.0000 0.4985 0.5823 0.5317 1.0000\n O O17 1.0000 0.1210 0.2311 0.0115 1.0000\n O O18 1.0000 0.7628 0.4537 0.1201 1.0000\n O O19 1.0000 0.1111 0.6333 0.3826 1.0000\n O O20 1.0000 0.7787 0.4140 0.8795 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "214a09f0-7667-44a3-a0bb-38e7c5b6fe5e", "mp_id": "mp-557961", "action_prompt": "Rotate all surrounding atoms within 1.8868 angstrom of the center atom at index 14 by 108.9052 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SbCNCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbCNCl4O\n_chemical_formula_sum 'Sb6 C6 N6 Cl24 O6'\n_cell_volume 1326.5492\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6341 0.9527 0.2500 1\n Sb Sb1 1 0.3186 0.3659 0.2500 1\n Sb Sb2 1 0.9527 0.3186 0.7500 1\n Sb Sb3 1 0.0473 0.6814 0.2500 1\n Sb Sb4 1 0.6814 0.6341 0.7500 1\n Sb Sb5 1 0.3659 0.0473 0.7500 1\n C C6 1 0.2967 0.7559 0.2500 1\n C C7 1 0.7559 0.4592 0.7500 1\n C C8 1 0.7033 0.2441 0.7500 1\n C C9 1 0.4592 0.7033 0.2500 1\n C C10 1 0.2441 0.5408 0.2500 1\n C C11 1 0.5408 0.2967 0.7500 1\n N N12 1 0.3717 0.5778 0.2500 1\n N N13 1 0.7939 0.3717 0.7500 1\n N N14 1 0.5778 0.2061 0.7500 1\n N N15 1 0.2061 0.6283 0.2500 1\n N N16 1 0.4222 0.7939 0.2500 1\n N N17 1 0.6283 0.4222 0.7500 1\n Cl Cl18 1 0.8149 0.8559 0.7500 1\n Cl Cl19 1 0.9590 0.8149 0.2500 1\n Cl Cl20 1 0.6872 0.6200 0.5271 1\n Cl Cl21 1 0.8559 0.0410 0.2500 1\n Cl Cl22 1 0.6200 0.9328 0.4729 1\n Cl Cl23 1 0.3800 0.0672 0.9729 1\n Cl Cl24 1 0.3952 0.8694 0.7500 1\n Cl Cl25 1 0.3128 0.3800 0.4729 1\n Cl Cl26 1 0.0672 0.6872 0.0271 1\n Cl Cl27 1 0.9328 0.3128 0.5271 1\n Cl Cl28 1 0.1306 0.5258 0.7500 1\n Cl Cl29 1 0.6048 0.1306 0.2500 1\n Cl Cl30 1 0.6200 0.9328 0.0271 1\n Cl Cl31 1 0.9328 0.3128 0.9729 1\n Cl Cl32 1 0.0672 0.6872 0.4729 1\n Cl Cl33 1 0.3800 0.0672 0.5271 1\n Cl Cl34 1 0.8694 0.4742 0.2500 1\n Cl Cl35 1 0.1851 0.1441 0.2500 1\n Cl Cl36 1 0.1441 0.9590 0.7500 1\n Cl Cl37 1 0.6872 0.6200 0.9729 1\n Cl Cl38 1 0.3128 0.3800 0.0271 1\n Cl Cl39 1 0.4742 0.6048 0.7500 1\n Cl Cl40 1 0.0410 0.1851 0.7500 1\n Cl Cl41 1 0.5258 0.3952 0.2500 1\n O O42 1 0.2510 0.8316 0.2500 1\n O O43 1 0.1684 0.4194 0.2500 1\n O O44 1 0.4194 0.2510 0.7500 1\n O O45 1 0.5806 0.7490 0.2500 1\n O O46 1 0.7490 0.1684 0.7500 1\n O O47 1 0.8316 0.5806 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Sb6C6N6Cl24O6\n_chemical_formula_sum \"Sb6 C6 N6 Cl24 O6\"\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6341 0.9527 0.2500 1.0000\n Sb Sb2 1.0000 0.3186 0.3659 0.2500 1.0000\n Sb Sb3 1.0000 0.9527 0.3186 0.7500 1.0000\n Sb Sb4 1.0000 0.0473 0.6814 0.2500 1.0000\n Sb Sb5 1.0000 0.6814 0.6341 0.7500 1.0000\n Sb Sb6 1.0000 0.3659 0.0473 0.7500 1.0000\n C C1 1.0000 0.2967 0.7559 0.2500 1.0000\n C C2 1.0000 0.7559 0.4592 0.7500 1.0000\n C C3 1.0000 0.6781 0.1938 0.7856 1.0000\n C C4 1.0000 0.4592 0.7033 0.2500 1.0000\n C C5 1.0000 0.2441 0.5408 0.2500 1.0000\n C C6 1.0000 0.4808 0.1767 0.8350 1.0000\n N N1 1.0000 0.3717 0.5778 0.2500 1.0000\n N N2 1.0000 0.7939 0.3717 0.7500 1.0000\n N N3 1.0000 0.5778 0.2061 0.7500 1.0000\n N N4 1.0000 0.2061 0.6283 0.2500 1.0000\n N N5 1.0000 0.4222 0.7939 0.2500 1.0000\n N N6 1.0000 0.6283 0.4222 0.7500 1.0000\n Cl Cl1 1.0000 0.8149 0.8559 0.7500 1.0000\n Cl Cl2 1.0000 0.9590 0.8149 0.2500 1.0000\n Cl Cl3 1.0000 0.6872 0.6200 0.5271 1.0000\n Cl Cl4 1.0000 0.8559 0.0410 0.2500 1.0000\n Cl Cl5 1.0000 0.6200 0.9328 0.4729 1.0000\n Cl Cl6 1.0000 0.3800 0.0672 0.9729 1.0000\n Cl Cl7 1.0000 0.3952 0.8694 0.7500 1.0000\n Cl Cl8 1.0000 0.3128 0.3800 0.4729 1.0000\n Cl Cl9 1.0000 0.0672 0.6872 0.0271 1.0000\n Cl Cl10 1.0000 0.9328 0.3128 0.5271 1.0000\n Cl Cl11 1.0000 0.1306 0.5258 0.7500 1.0000\n Cl Cl12 1.0000 0.6048 0.1306 0.2500 1.0000\n Cl Cl13 1.0000 0.6200 0.9328 0.0271 1.0000\n Cl Cl14 1.0000 0.9328 0.3128 0.9729 1.0000\n Cl Cl15 1.0000 0.0672 0.6872 0.4729 1.0000\n Cl Cl16 1.0000 0.3800 0.0672 0.5271 1.0000\n Cl Cl17 1.0000 0.8694 0.4742 0.2500 1.0000\n Cl Cl18 1.0000 0.1851 0.1441 0.2500 1.0000\n Cl Cl19 1.0000 0.1441 0.9590 0.7500 1.0000\n Cl Cl20 1.0000 0.6872 0.6200 0.9729 1.0000\n Cl Cl21 1.0000 0.3128 0.3800 0.0271 1.0000\n Cl Cl22 1.0000 0.4742 0.6048 0.7500 1.0000\n Cl Cl23 1.0000 0.0410 0.1851 0.7500 1.0000\n Cl Cl24 1.0000 0.5258 0.3952 0.2500 1.0000\n O O1 1.0000 0.2510 0.8316 0.2500 1.0000\n O O2 1.0000 0.1684 0.4194 0.2500 1.0000\n O O3 1.0000 0.4194 0.2510 0.7500 1.0000\n O O4 1.0000 0.5806 0.7490 0.2500 1.0000\n O O5 1.0000 0.7490 0.1684 0.7500 1.0000\n O O6 1.0000 0.8316 0.5806 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "641b2284-4cc3-4400-a3b7-daf1457c1c66", "mp_id": "mp-558023", "action_prompt": "Rotate all surrounding atoms within 3.1846 angstrom of the center atom at index 20 by 198.1401 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb2Sb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Sb4O11\n_chemical_formula_sum 'Rb4 Sb8 O22'\n_cell_volume 536.5205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5086 0.5086 0.7447 1\n Rb Rb1 1 0.2649 0.2649 0.0069 1\n Rb Rb2 1 0.4914 0.4914 0.2553 1\n Rb Rb3 1 0.7351 0.7351 0.9931 1\n Sb Sb4 1 0.9284 0.9284 0.0984 1\n Sb Sb5 1 0.4314 0.9175 0.5634 1\n Sb Sb6 1 0.0825 0.5686 0.4366 1\n Sb Sb7 1 0.9175 0.4314 0.5634 1\n Sb Sb8 1 0.9243 0.9243 0.6169 1\n Sb Sb9 1 0.0716 0.0716 0.9016 1\n Sb Sb10 1 0.0757 0.0757 0.3831 1\n Sb Sb11 1 0.5686 0.0825 0.4366 1\n O O12 1 0.0508 0.4762 0.6665 1\n O O13 1 0.1172 0.1172 0.1322 1\n O O14 1 0.4762 0.0508 0.6665 1\n O O15 1 0.1655 0.6573 0.5702 1\n O O16 1 0.8334 0.8334 0.5089 1\n O O17 1 0.3394 0.3394 0.3601 1\n O O18 1 0.3259 0.9312 0.8091 1\n O O19 1 0.8293 0.1707 -0.0000 1\n O O20 1 0.6573 0.1655 0.5702 1\n O O21 1 0.6741 0.0688 0.1909 1\n O O22 1 0.1666 0.1666 0.4911 1\n O O23 1 0.8345 0.3427 0.4298 1\n O O24 1 0.0688 0.6741 0.1909 1\n O O25 1 0.1707 0.8293 -0.0000 1\n O O26 1 0.5238 0.9492 0.3335 1\n O O27 1 0.9312 0.3259 0.8091 1\n O O28 1 0.6606 0.6606 0.6399 1\n O O29 1 0.9765 0.9765 0.3455 1\n O O30 1 0.9492 0.5238 0.3335 1\n O O31 1 0.3427 0.8345 0.4298 1\n O O32 1 0.0235 0.0235 0.6545 1\n O O33 1 0.8828 0.8828 0.8678 1\n", "output": "data_image0\n_chemical_formula_structural Rb4Sb8O22\n_chemical_formula_sum \"Rb4 Sb8 O22\"\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.9854 0.8983 0.2975 1.0000\n Rb Rb2 1.0000 0.2649 0.2649 0.0069 1.0000\n Rb Rb3 1.0000 0.4914 0.4914 0.2553 1.0000\n Rb Rb4 1.0000 0.7351 0.7351 0.9931 1.0000\n Sb Sb1 1.0000 0.9284 0.9284 0.0984 1.0000\n Sb Sb2 1.0000 0.4314 0.9175 0.5634 1.0000\n Sb Sb3 1.0000 0.0825 0.5686 0.4366 1.0000\n Sb Sb4 1.0000 0.9175 0.4314 0.5634 1.0000\n Sb Sb5 1.0000 0.0189 0.4670 0.2931 1.0000\n Sb Sb6 1.0000 0.0716 0.0716 0.9016 1.0000\n Sb Sb7 1.0000 0.0757 0.0757 0.3831 1.0000\n Sb Sb8 1.0000 0.4643 0.2010 0.7240 1.0000\n O O1 1.0000 0.0508 0.4762 0.6665 1.0000\n O O2 1.0000 0.1172 0.1172 0.1322 1.0000\n O O3 1.0000 0.2985 0.3038 0.5128 1.0000\n O O4 1.0000 0.1655 0.6573 0.5702 1.0000\n O O5 1.0000 0.8091 0.5182 0.4247 1.0000\n O O6 1.0000 0.6166 0.9353 0.7189 1.0000\n O O7 1.0000 0.3259 0.9312 0.8091 1.0000\n O O8 1.0000 0.8293 0.1707 1.0000 1.0000\n O O9 1.0000 0.6573 0.1655 0.5702 1.0000\n O O10 1.0000 0.5789 0.1361 0.9643 1.0000\n O O11 1.0000 0.1666 0.1666 0.4911 1.0000\n O O12 1.0000 0.8345 0.3427 0.4298 1.0000\n O O13 1.0000 0.0688 0.6741 0.1909 1.0000\n O O14 1.0000 0.1707 0.8293 1.0000 1.0000\n O O15 1.0000 0.5238 0.9492 0.3335 1.0000\n O O16 1.0000 0.9312 0.3259 0.8091 1.0000\n O O17 1.0000 0.6606 0.6606 0.6399 1.0000\n O O18 1.0000 0.1789 0.3319 0.5379 1.0000\n O O19 1.0000 0.9492 0.5238 0.3335 1.0000\n O O20 1.0000 0.3427 0.8345 0.4298 1.0000\n O O21 1.0000 0.8077 0.3256 0.5327 1.0000\n O O22 1.0000 0.8876 0.5855 0.0648 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "93fa5553-3ae3-409f-9179-7430dcb8809d", "mp_id": "mp-558368", "action_prompt": "Rotate all surrounding atoms within 3.4823 angstrom of the center atom at index 4 by 264.8448 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AgBi2S3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBi2S3Cl\n_chemical_formula_sum 'Ag2 Bi4 S6 Cl2'\n_cell_volume 336.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.2500 0.9411 0.4063 1\n Ag Ag1 1 0.7500 0.0589 0.5937 1\n Bi Bi2 1 0.2500 0.4592 0.3459 1\n Bi Bi3 1 0.7500 0.5408 0.6541 1\n Bi Bi4 1 0.7500 0.1870 0.0729 1\n Bi Bi5 1 0.2500 0.8130 0.9271 1\n S S6 1 0.2500 0.9595 0.1458 1\n S S7 1 0.7500 0.6822 0.4136 1\n S S8 1 0.2500 0.3178 0.5864 1\n S S9 1 0.7500 0.0405 0.8542 1\n S S10 1 0.7500 0.2000 0.3382 1\n S S11 1 0.2500 0.8000 0.6618 1\n Cl Cl12 1 0.2500 0.4043 0.8979 1\n Cl Cl13 1 0.7500 0.5957 0.1021 1\n", "output": "data_image0\n_chemical_formula_structural Ag2Bi4S6Cl2\n_chemical_formula_sum \"Ag2 Bi4 S6 Cl2\"\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.2500 0.9411 0.4063 1.0000\n Ag Ag2 1.0000 0.7500 0.0589 0.5937 1.0000\n Bi Bi1 1.0000 0.2500 0.4592 0.3459 1.0000\n Bi Bi2 1.0000 0.7500 0.5408 0.6541 1.0000\n Bi Bi3 1.0000 0.7500 0.1870 0.0729 1.0000\n Bi Bi4 1.0000 0.2500 0.8130 0.9271 1.0000\n S S1 1.0000 0.2500 0.8380 0.6507 1.0000\n S S2 1.0000 0.7500 0.6822 0.4136 1.0000\n S S3 1.0000 0.2500 0.3178 0.5864 1.0000\n S S4 1.0000 0.7500 0.1239 0.0730 1.0000\n S S5 1.0000 0.7500 0.8061 0.1190 1.0000\n S S6 1.0000 0.2500 0.8000 0.6618 1.0000\n Cl Cl1 1.0000 0.2500 0.9462 0.3464 1.0000\n Cl Cl2 1.0000 0.7500 0.0158 0.3773 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "35dacae4-0392-4163-972f-5b8d72b7fcc4", "mp_id": "mp-558382", "action_prompt": "Rotate all surrounding atoms within 3.8468 angstrom of the center atom at index 6 by 252.2947 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SO4\n_chemical_formula_sum 'Li4 S2 O8'\n_cell_volume 142.3048\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Li Li1 1 0.1749 0.8251 0.2500 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.8251 0.1749 0.7500 1\n S S4 1 0.1466 0.8534 0.7500 1\n S S5 1 0.8534 0.1466 0.2500 1\n O O6 1 0.7452 0.8208 0.2500 1\n O O7 1 0.1792 0.2548 0.2500 1\n O O8 1 0.7492 0.2508 0.4443 1\n O O9 1 0.2548 0.1792 0.7500 1\n O O10 1 0.7492 0.2508 0.0557 1\n O O11 1 0.8208 0.7452 0.7500 1\n O O12 1 0.2508 0.7492 0.5557 1\n O O13 1 0.2508 0.7492 0.9443 1\n", "output": "data_image0\n_chemical_formula_structural Li4S2O8\n_chemical_formula_sum \"Li4 S2 O8\"\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9606 0.5000 0.2693 1.0000\n Li Li2 1.0000 0.9208 0.8251 0.6861 1.0000\n Li Li3 1.0000 0.3655 0.5000 0.4213 1.0000\n Li Li4 1.0000 0.0004 0.1749 0.8525 1.0000\n S S1 1.0000 0.5383 0.8534 0.5636 1.0000\n S S2 1.0000 0.3829 0.1466 0.9749 1.0000\n O O1 1.0000 0.7452 0.8208 0.2500 1.0000\n O O2 1.0000 0.6407 0.2548 0.5198 1.0000\n O O3 1.0000 0.6967 0.2508 0.0250 1.0000\n O O4 1.0000 0.2548 0.1792 0.7500 1.0000\n O O5 1.0000 0.2341 0.2508 0.1432 1.0000\n O O6 1.0000 0.2805 0.7452 0.0187 1.0000\n O O7 1.0000 0.2245 0.7492 0.5136 1.0000\n O O8 1.0000 0.6870 0.7492 0.3954 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a108e025-3f58-4042-8c4b-430f68d5fc70", "mp_id": "mp-559140", "action_prompt": "Rotate all surrounding atoms within 2.3186 angstrom of the center atom at index 11 by 107.7566 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 131.5588\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.9922 0.9833 0.2132 1\n Mo Mo1 1 0.5078 0.4833 0.7132 1\n Mo Mo2 1 0.0078 0.0167 0.7868 1\n Mo Mo3 1 0.4922 0.5167 0.2868 1\n O O4 1 0.2810 0.2659 0.3777 1\n O O5 1 0.2190 0.7659 0.8777 1\n O O6 1 0.7809 0.2341 0.1223 1\n O O7 1 0.7191 0.7341 0.6223 1\n O O8 1 0.8021 0.2011 0.5917 1\n O O9 1 0.6979 0.7011 0.0917 1\n O O10 1 0.3021 0.2989 0.9083 1\n O O11 1 0.1979 0.7989 0.4083 1\n", "output": "data_image0\n_chemical_formula_structural Mo4O8\n_chemical_formula_sum \"Mo4 O8\"\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.6525 0.2830 0.2132 1.0000\n Mo Mo2 1.0000 0.5078 0.4833 0.7132 1.0000\n Mo Mo3 1.0000 0.3040 0.1195 0.7868 1.0000\n Mo Mo4 1.0000 0.3497 0.0537 0.2868 1.0000\n O O1 1.0000 0.2810 0.2659 0.3777 1.0000\n O O2 1.0000 0.2190 0.7659 0.8777 1.0000\n O O3 1.0000 0.7809 0.2341 0.1223 1.0000\n O O4 1.0000 0.7191 0.7341 0.6223 1.0000\n O O5 1.0000 0.8021 0.2011 0.5917 1.0000\n O O6 1.0000 0.6979 0.7011 0.0917 1.0000\n O O7 1.0000 0.3021 0.2989 0.9083 1.0000\n O O8 1.0000 0.1979 0.7989 0.4083 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3f15a77d-0001-4da9-a1fc-a7d22a0f3c96", "mp_id": "mp-559223", "action_prompt": "Rotate all surrounding atoms within 3.6809 angstrom of the center atom at index 37 by 86.7322 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GdH6C4NO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdH6C4NO9\n_chemical_formula_sum 'Gd2 H12 C8 N2 O18'\n_cell_volume 466.8786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6037 0.5000 0.2500 1\n Gd Gd1 1 0.3963 0.5000 0.7500 1\n H H2 1 0.9197 0.0353 0.3026 1\n H H3 1 0.0853 0.6050 0.1697 1\n H H4 1 0.8854 0.8667 0.8215 1\n H H5 1 0.0853 0.3950 0.3303 1\n H H6 1 0.9197 0.9647 0.1974 1\n H H7 1 0.9147 0.3950 0.8303 1\n H H8 1 0.1146 0.8667 0.3215 1\n H H9 1 0.9147 0.6050 0.6697 1\n H H10 1 0.0803 0.0353 0.8026 1\n H H11 1 0.0803 0.9647 0.6974 1\n H H12 1 0.8854 0.1333 0.6785 1\n H H13 1 0.1146 0.1333 0.1785 1\n C C14 1 0.4044 0.4204 0.0425 1\n C C15 1 0.4044 0.5796 0.4575 1\n C C16 1 0.6104 0.0331 0.0132 1\n C C17 1 0.3896 0.9669 0.9868 1\n C C18 1 0.3896 0.0331 0.5132 1\n C C19 1 0.6104 0.9669 0.4868 1\n C C20 1 0.5956 0.4204 0.5425 1\n C C21 1 0.5956 0.5796 0.9575 1\n N N22 1 0.0165 0.0000 0.2500 1\n N N23 1 0.9835 0.0000 0.7500 1\n O O24 1 0.3888 0.3368 0.1698 1\n O O25 1 0.7228 0.8826 0.1173 1\n O O26 1 0.3391 0.7668 0.0708 1\n O O27 1 0.2772 0.1174 0.8827 1\n O O28 1 0.2767 0.3830 0.9794 1\n O O29 1 0.6112 0.3368 0.6698 1\n O O30 1 0.7233 0.3830 0.4794 1\n O O31 1 0.6609 0.2332 0.9292 1\n O O32 1 0.6609 0.7668 0.5708 1\n O O33 1 0.7233 0.6170 0.0206 1\n O O34 1 0.2772 0.8826 0.6173 1\n O O35 1 0.3391 0.2332 0.4292 1\n O O36 1 0.3888 0.6632 0.3302 1\n O O37 1 0.7228 0.1174 0.3827 1\n O O38 1 0.9904 0.5000 0.2500 1\n O O39 1 0.0096 0.5000 0.7500 1\n O O40 1 0.6112 0.6632 0.8302 1\n O O41 1 0.2767 0.6170 0.5206 1\n", "output": "data_image0\n_chemical_formula_structural Gd2H12C8N2O18\n_chemical_formula_sum \"Gd2 H12 C8 N2 O18\"\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.5105 0.2999 0.4518 1.0000\n Gd Gd2 1.0000 0.3963 0.5000 0.7500 1.0000\n H H1 1.0000 0.6099 0.0860 0.2515 1.0000\n H H2 1.0000 0.0853 0.6050 0.1697 1.0000\n H H3 1.0000 0.8854 0.8667 0.8215 1.0000\n H H4 1.0000 0.6053 0.9393 0.7899 1.0000\n H H5 1.0000 0.4471 0.9170 0.2455 1.0000\n H H6 1.0000 0.9147 0.3950 0.8303 1.0000\n H H7 1.0000 0.5933 0.4215 0.7706 1.0000\n H H8 1.0000 0.1785 0.9957 0.2756 1.0000\n H H9 1.0000 0.0803 0.0353 0.8026 1.0000\n H H10 1.0000 0.0803 0.9647 0.6974 1.0000\n H H11 1.0000 0.8854 0.1333 0.6785 1.0000\n H H12 1.0000 0.3719 0.5544 0.7624 1.0000\n C C1 1.0000 0.4044 0.4204 0.0425 1.0000\n C C2 1.0000 0.4044 0.5796 0.4575 1.0000\n C C3 1.0000 0.6104 0.0331 0.0132 1.0000\n C C4 1.0000 0.3896 0.9669 0.9868 1.0000\n C C5 1.0000 0.9060 0.9426 0.6045 1.0000\n C C6 1.0000 0.8777 0.9925 0.4610 1.0000\n C C7 1.0000 0.5956 0.4204 0.5425 1.0000\n C C8 1.0000 0.5956 0.5796 0.9575 1.0000\n N N1 1.0000 0.4770 0.4254 0.8296 1.0000\n N N2 1.0000 0.9835 0.0000 0.7500 1.0000\n O O1 1.0000 0.3739 0.9246 0.5855 1.0000\n O O2 1.0000 0.7229 0.8826 0.1173 1.0000\n O O3 1.0000 0.3391 0.7668 0.0708 1.0000\n O O4 1.0000 0.2772 0.1174 0.8827 1.0000\n O O5 1.0000 0.2767 0.3830 0.9794 1.0000\n O O6 1.0000 0.6112 0.3368 0.6698 1.0000\n O O7 1.0000 0.8728 0.4737 0.3879 1.0000\n O O8 1.0000 0.6609 0.2332 0.9292 1.0000\n O O9 1.0000 0.0107 0.9032 0.4333 1.0000\n O O10 1.0000 0.1618 0.2788 0.3617 1.0000\n O O11 1.0000 0.0609 0.8176 0.6828 1.0000\n O O12 1.0000 0.7731 0.0319 0.6322 1.0000\n O O13 1.0000 0.3888 0.6632 0.3302 1.0000\n O O14 1.0000 0.7229 0.1174 0.3827 1.0000\n O O15 1.0000 0.5325 0.5466 0.2030 1.0000\n O O16 1.0000 0.0096 0.5000 0.7500 1.0000\n O O17 1.0000 0.6112 0.6632 0.8302 1.0000\n O O18 1.0000 0.2767 0.6170 0.5206 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "40d096f6-420b-4e91-a8d6-efe16d3789fe", "mp_id": "mp-559929", "action_prompt": "Rotate all surrounding atoms within 2.4494 angstrom of the center atom at index 25 by 121.9294 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3Ta6Si4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Ta6Si4O23\n_chemical_formula_sum 'Ba3 Ta6 Si4 O23'\n_cell_volume 556.0384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5898 0.5000 1\n Ba Ba1 1 0.4102 0.4102 0.5000 1\n Ba Ba2 1 0.5898 0.0000 0.5000 1\n Ta Ta3 1 0.2376 0.0000 0.7505 1\n Ta Ta4 1 0.0000 0.2376 0.2495 1\n Ta Ta5 1 0.7624 0.7624 0.2495 1\n Ta Ta6 1 0.7624 0.7624 0.7505 1\n Ta Ta7 1 0.2376 0.0000 0.2495 1\n Ta Ta8 1 0.0000 0.2376 0.7505 1\n Si Si9 1 0.6667 0.3333 0.7901 1\n Si Si10 1 0.3333 0.6667 0.7901 1\n Si Si11 1 0.6667 0.3333 0.2099 1\n Si Si12 1 0.3333 0.6667 0.2099 1\n O O13 1 0.1728 0.1728 0.7341 1\n O O14 1 0.1865 0.4851 0.7127 1\n O O15 1 0.2985 0.8135 0.7127 1\n O O16 1 0.1865 0.4851 0.2873 1\n O O17 1 0.8272 0.0000 0.7341 1\n O O18 1 0.7201 0.7201 0.0000 1\n O O19 1 0.8272 0.0000 0.2659 1\n O O20 1 0.5149 0.7015 0.7127 1\n O O21 1 0.8135 0.2985 0.2873 1\n O O22 1 0.2799 0.0000 0.0000 1\n O O23 1 0.4851 0.1865 0.7127 1\n O O24 1 0.4851 0.1865 0.2873 1\n O O25 1 0.7015 0.5149 0.2873 1\n O O26 1 0.1728 0.1728 0.2659 1\n O O27 1 0.7015 0.5149 0.7127 1\n O O28 1 0.0000 0.2799 0.0000 1\n O O29 1 0.6667 0.3333 0.0000 1\n O O30 1 0.5149 0.7015 0.2873 1\n O O31 1 0.0000 0.8272 0.7341 1\n O O32 1 0.0000 0.8272 0.2659 1\n O O33 1 0.8135 0.2985 0.7127 1\n O O34 1 0.3333 0.6667 0.0000 1\n O O35 1 0.2985 0.8135 0.2873 1\n", "output": "data_image0\n_chemical_formula_structural Ba3Ta6Si4O23\n_chemical_formula_sum \"Ba3 Ta6 Si4 O23\"\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5898 0.5000 1.0000\n Ba Ba2 1.0000 0.4102 0.4102 0.5000 1.0000\n Ba Ba3 1.0000 0.5898 0.0000 0.5000 1.0000\n Ta Ta1 1.0000 0.2376 0.0000 0.7505 1.0000\n Ta Ta2 1.0000 0.0000 0.2376 0.2495 1.0000\n Ta Ta3 1.0000 0.8819 0.4456 0.2495 1.0000\n Ta Ta4 1.0000 0.7624 0.7624 0.7505 1.0000\n Ta Ta5 1.0000 0.2376 0.0000 0.2495 1.0000\n Ta Ta6 1.0000 0.0000 0.2376 0.7505 1.0000\n Si Si1 1.0000 0.6667 0.3333 0.7901 1.0000\n Si Si2 1.0000 0.3333 0.6667 0.7901 1.0000\n Si Si3 1.0000 0.5590 0.5561 0.2099 1.0000\n Si Si4 1.0000 0.3333 0.6667 0.2099 1.0000\n O O1 1.0000 0.1728 0.1728 0.7341 1.0000\n O O2 1.0000 0.1865 0.4851 0.7127 1.0000\n O O3 1.0000 0.2985 0.8135 0.7127 1.0000\n O O4 1.0000 0.1865 0.4851 0.2873 1.0000\n O O5 1.0000 0.8272 0.0000 0.7341 1.0000\n O O6 1.0000 0.7201 0.7201 0.0000 1.0000\n O O7 1.0000 0.8272 0.0000 0.2659 1.0000\n O O8 1.0000 0.5149 0.7015 0.7127 1.0000\n O O9 1.0000 0.8135 0.2985 0.2873 1.0000\n O O10 1.0000 0.2799 0.0000 0.0000 1.0000\n O O11 1.0000 0.4851 0.1865 0.7127 1.0000\n O O12 1.0000 0.4851 0.1865 0.2873 1.0000\n O O13 1.0000 0.7015 0.5149 0.2873 1.0000\n O O14 1.0000 0.1728 0.1728 0.2659 1.0000\n O O15 1.0000 0.7015 0.5149 0.7127 1.0000\n O O16 1.0000 0.0000 0.2799 0.0000 1.0000\n O O17 1.0000 0.6667 0.3333 0.0000 1.0000\n O O18 1.0000 0.5149 0.7015 0.2873 1.0000\n O O19 1.0000 0.0000 0.8272 0.7341 1.0000\n O O20 1.0000 0.0000 0.8272 0.2659 1.0000\n O O21 1.0000 0.8135 0.2985 0.7127 1.0000\n O O22 1.0000 0.3333 0.6667 0.0000 1.0000\n O O23 1.0000 0.2985 0.8135 0.2873 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7f50f9cd-b053-48bf-b8c7-0cc341a060f7", "mp_id": "mp-560091", "action_prompt": "Rotate all surrounding atoms within 2.0508 angstrom of the center atom at index 28 by 239.8876 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsZr2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZr2(PO4)3\n_chemical_formula_sum 'Cs2 Zr4 P6 O24'\n_cell_volume 558.0064\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0000 0.0000 0.0000 1\n Cs Cs1 1 0.5000 0.5000 0.5000 1\n Zr Zr2 1 0.1522 0.1522 0.1522 1\n Zr Zr3 1 0.6522 0.6522 0.6522 1\n Zr Zr4 1 0.3478 0.3478 0.3478 1\n Zr Zr5 1 0.8478 0.8478 0.8478 1\n P P6 1 0.5333 0.9667 0.2500 1\n P P7 1 0.9667 0.2500 0.5333 1\n P P8 1 0.2500 0.5333 0.9667 1\n P P9 1 0.0333 0.7500 0.4667 1\n P P10 1 0.4667 0.0333 0.7500 1\n P P11 1 0.7500 0.4667 0.0333 1\n O O12 1 0.1941 0.5761 0.4247 1\n O O13 1 0.8059 0.4239 0.5753 1\n O O14 1 0.0133 0.7382 0.6421 1\n O O15 1 0.0753 0.9239 0.3059 1\n O O16 1 0.7382 0.6421 0.0133 1\n O O17 1 0.6941 0.9247 0.0761 1\n O O18 1 0.6421 0.0133 0.7382 1\n O O19 1 0.5761 0.4247 0.1941 1\n O O20 1 0.7618 0.4867 0.8579 1\n O O21 1 0.5753 0.8059 0.4239 1\n O O22 1 0.1421 0.2382 0.5133 1\n O O23 1 0.9239 0.3059 0.0753 1\n O O24 1 0.4239 0.5753 0.8059 1\n O O25 1 0.4867 0.8579 0.7618 1\n O O26 1 0.9867 0.2618 0.3579 1\n O O27 1 0.3579 0.9867 0.2618 1\n O O28 1 0.2618 0.3579 0.9867 1\n O O29 1 0.9247 0.0761 0.6941 1\n O O30 1 0.5133 0.1421 0.2382 1\n O O31 1 0.0761 0.6941 0.9247 1\n O O32 1 0.2382 0.5133 0.1421 1\n O O33 1 0.3059 0.0753 0.9239 1\n O O34 1 0.8579 0.7618 0.4867 1\n O O35 1 0.4247 0.1941 0.5761 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Zr4P6O24\n_chemical_formula_sum \"Cs2 Zr4 P6 O24\"\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cs Cs2 1.0000 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.1522 0.1522 0.1522 1.0000\n Zr Zr2 1.0000 0.6522 0.6522 0.6522 1.0000\n Zr Zr3 1.0000 0.3478 0.3478 0.3478 1.0000\n Zr Zr4 1.0000 0.8478 0.8478 0.8478 1.0000\n P P1 1.0000 0.5333 0.9667 0.2500 1.0000\n P P2 1.0000 0.9667 0.2500 0.5333 1.0000\n P P3 1.0000 0.4480 0.1932 0.9667 1.0000\n P P4 1.0000 0.0333 0.7500 0.4667 1.0000\n P P5 1.0000 0.4667 0.0333 0.7500 1.0000\n P P6 1.0000 0.7500 0.4667 0.0333 1.0000\n O O1 1.0000 0.1941 0.5761 0.4247 1.0000\n O O2 1.0000 0.8059 0.4239 0.5753 1.0000\n O O3 1.0000 0.0133 0.7382 0.6421 1.0000\n O O4 1.0000 0.0753 0.9239 0.3059 1.0000\n O O5 1.0000 0.7382 0.6421 0.0133 1.0000\n O O6 1.0000 0.6941 0.9247 0.0761 1.0000\n O O7 1.0000 0.6421 0.0133 0.7382 1.0000\n O O8 1.0000 0.5761 0.4247 0.1941 1.0000\n O O9 1.0000 0.7618 0.4867 0.8579 1.0000\n O O10 1.0000 0.5753 0.8059 0.4239 1.0000\n O O11 1.0000 0.1421 0.2382 0.5133 1.0000\n O O12 1.0000 0.9239 0.3059 0.0753 1.0000\n O O13 1.0000 0.4239 0.5753 0.8059 1.0000\n O O14 1.0000 0.4867 0.8579 0.7618 1.0000\n O O15 1.0000 0.9867 0.2618 0.3579 1.0000\n O O16 1.0000 0.3579 0.9867 0.2618 1.0000\n O O17 1.0000 0.2618 0.3579 0.9867 1.0000\n O O18 1.0000 0.9247 0.0761 0.6941 1.0000\n O O19 1.0000 0.5133 0.1421 0.2382 1.0000\n O O20 1.0000 0.0761 0.6941 0.9247 1.0000\n O O21 1.0000 0.2382 0.5133 0.1421 1.0000\n O O22 1.0000 0.3059 0.0753 0.9239 1.0000\n O O23 1.0000 0.8579 0.7618 0.4867 1.0000\n O O24 1.0000 0.4247 0.1941 0.5761 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8b9e04dc-f788-40be-86b5-5507f7dda7e6", "mp_id": "mp-560380", "action_prompt": "Rotate all surrounding atoms within 3.8626 angstrom of the center atom at index 1 by 219.3668 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba4Ho(RuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Ho(RuO4)3\n_chemical_formula_sum 'Ba4 Ho1 Ru3 O12'\n_cell_volume 300.0114\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7145 0.7145 0.7145 1\n Ba Ba1 1 0.2855 0.2855 0.2855 1\n Ba Ba2 1 0.1292 0.1292 0.1292 1\n Ba Ba3 1 0.8708 0.8708 0.8708 1\n Ho Ho4 1 0.0000 0.0000 0.0000 1\n Ru Ru5 1 0.4131 0.4131 0.4131 1\n Ru Ru6 1 0.5000 0.5000 0.5000 1\n Ru Ru7 1 0.5869 0.5869 0.5869 1\n O O8 1 0.2185 0.2185 0.6925 1\n O O9 1 0.6125 0.1474 0.6125 1\n O O10 1 0.8526 0.3875 0.3875 1\n O O11 1 0.6125 0.6125 0.1474 1\n O O12 1 0.3875 0.3875 0.8526 1\n O O13 1 0.7815 0.7815 0.3075 1\n O O14 1 0.6925 0.2185 0.2185 1\n O O15 1 0.2185 0.6925 0.2185 1\n O O16 1 0.7815 0.3075 0.7815 1\n O O17 1 0.3875 0.8526 0.3875 1\n O O18 1 0.1474 0.6125 0.6125 1\n O O19 1 0.3075 0.7815 0.7815 1\n", "output": "data_image0\n_chemical_formula_structural Ba4HoRu3O12\n_chemical_formula_sum \"Ba4 Ho1 Ru3 O12\"\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7145 0.7145 0.7145 1.0000\n Ba Ba2 1.0000 0.2855 0.2855 0.2855 1.0000\n Ba Ba3 1.0000 0.1292 0.1292 0.1292 1.0000\n Ba Ba4 1.0000 0.8708 0.8708 0.8708 1.0000\n Ho Ho1 1.0000 0.6631 0.2216 0.5136 1.0000\n Ru Ru1 1.0000 0.6697 0.3141 0.6306 1.0000\n Ru Ru2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru3 1.0000 0.8313 0.3530 0.1004 1.0000\n O O1 1.0000 0.9069 0.4184 0.2537 1.0000\n O O2 1.0000 0.6125 0.1474 0.6125 1.0000\n O O3 1.0000 0.1582 0.0328 0.1662 1.0000\n O O4 1.0000 0.6125 0.6125 0.1474 1.0000\n O O5 1.0000 0.1047 0.4534 0.7078 1.0000\n O O6 1.0000 0.5941 0.2487 0.4772 1.0000\n O O7 1.0000 0.9615 0.9897 0.7209 1.0000\n O O8 1.0000 0.6707 0.5095 0.6201 1.0000\n O O9 1.0000 0.8303 0.1575 0.1108 1.0000\n O O10 1.0000 0.8729 0.5429 0.0674 1.0000\n O O11 1.0000 0.1474 0.6125 0.6125 1.0000\n O O12 1.0000 0.5395 0.6773 0.0101 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bb60a8bf-a0c7-49da-944c-f0f141133b52", "mp_id": "mp-560535", "action_prompt": "Rotate all surrounding atoms within 1.6550 angstrom of the center atom at index 31 by 237.1370 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K4Sr(SiO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4Sr(SiO3)3\n_chemical_formula_sum 'K8 Sr2 Si6 O18'\n_cell_volume 521.1841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3418 0.7654 0.7500 1\n K K1 1 0.9449 0.0551 -0.0000 1\n K K2 1 0.5011 0.4989 -0.0000 1\n K K3 1 0.2346 0.6582 0.2500 1\n K K4 1 0.2193 0.2276 0.7500 1\n K K5 1 0.5011 0.4989 0.5000 1\n K K6 1 0.7724 0.7807 0.2500 1\n K K7 1 0.9449 0.0551 0.5000 1\n Sr Sr8 1 0.7250 0.2554 0.7500 1\n Sr Sr9 1 0.7446 0.2750 0.2500 1\n Si Si10 1 0.4086 0.9800 0.0311 1\n Si Si11 1 0.0200 0.5914 0.9689 1\n Si Si12 1 0.0200 0.5914 0.5311 1\n Si Si13 1 0.2603 0.1887 0.2500 1\n Si Si14 1 0.8113 0.7397 0.7500 1\n Si Si15 1 0.4086 0.9800 0.4689 1\n O O16 1 0.9464 0.7290 0.8711 1\n O O17 1 0.0271 0.4001 0.6028 1\n O O18 1 0.8869 0.5529 0.0905 1\n O O19 1 0.2710 0.0536 0.1289 1\n O O20 1 0.2710 0.0536 0.3711 1\n O O21 1 0.2598 0.7402 -0.0000 1\n O O22 1 0.4471 0.1131 0.5905 1\n O O23 1 0.4471 0.1131 0.9095 1\n O O24 1 0.5988 0.5483 0.7500 1\n O O25 1 0.2598 0.7402 0.5000 1\n O O26 1 0.5999 0.9729 0.1028 1\n O O27 1 0.0428 0.2011 0.2500 1\n O O28 1 0.7989 0.9572 0.7500 1\n O O29 1 0.4517 0.4012 0.2500 1\n O O30 1 0.8869 0.5529 0.4095 1\n O O31 1 0.0271 0.4001 0.8972 1\n O O32 1 0.5999 0.9729 0.3972 1\n O O33 1 0.9464 0.7290 0.6289 1\n", "output": "data_image0\n_chemical_formula_structural K8Sr2Si6O18\n_chemical_formula_sum \"K8 Sr2 Si6 O18\"\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3418 0.7654 0.7500 1.0000\n K K2 1.0000 0.9449 0.0551 0.0000 1.0000\n K K3 1.0000 0.5011 0.4989 0.0000 1.0000\n K K4 1.0000 0.2346 0.6582 0.2500 1.0000\n K K5 1.0000 0.2193 0.2276 0.7500 1.0000\n K K6 1.0000 0.5011 0.4989 0.5000 1.0000\n K K7 1.0000 0.7724 0.7807 0.2500 1.0000\n K K8 1.0000 0.9449 0.0551 0.5000 1.0000\n Sr Sr1 1.0000 0.7250 0.2554 0.7500 1.0000\n Sr Sr2 1.0000 0.7446 0.2750 0.2500 1.0000\n Si Si1 1.0000 0.4086 0.9800 0.0311 1.0000\n Si Si2 1.0000 0.2076 0.3698 0.9689 1.0000\n Si Si3 1.0000 0.0200 0.5914 0.5311 1.0000\n Si Si4 1.0000 0.2603 0.1887 0.2500 1.0000\n Si Si5 1.0000 0.8113 0.7397 0.7500 1.0000\n Si Si6 1.0000 0.4086 0.9800 0.4689 1.0000\n O O1 1.0000 0.9464 0.7290 0.8711 1.0000\n O O2 1.0000 0.0271 0.4001 0.6028 1.0000\n O O3 1.0000 0.8869 0.5529 0.0905 1.0000\n O O4 1.0000 0.2710 0.0536 0.1289 1.0000\n O O5 1.0000 0.2710 0.0536 0.3711 1.0000\n O O6 1.0000 0.2598 0.7402 0.0000 1.0000\n O O7 1.0000 0.4471 0.1131 0.5905 1.0000\n O O8 1.0000 0.4471 0.1131 0.9095 1.0000\n O O9 1.0000 0.5988 0.5483 0.7500 1.0000\n O O10 1.0000 0.2598 0.7402 0.5000 1.0000\n O O11 1.0000 0.5999 0.9729 0.1028 1.0000\n O O12 1.0000 0.0428 0.2011 0.2500 1.0000\n O O13 1.0000 0.7989 0.9572 0.7500 1.0000\n O O14 1.0000 0.4517 0.4012 0.2500 1.0000\n O O15 1.0000 0.8869 0.5529 0.4095 1.0000\n O O16 1.0000 0.0271 0.4001 0.8972 1.0000\n O O17 1.0000 0.5999 0.9729 0.3972 1.0000\n O O18 1.0000 0.9464 0.7290 0.6289 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "53faa686-cef4-4c88-b659-141bc3ea036f", "mp_id": "mp-560605", "action_prompt": "Rotate all surrounding atoms within 2.9831 angstrom of the center atom at index 5 by 314.9170 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiLa4AuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4AuO8\n_chemical_formula_sum 'Li1 La4 Au1 O8'\n_cell_volume 209.8158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.6503 0.3497 0.5000 1\n La La2 1 0.1496 0.8504 0.0000 1\n La La3 1 0.8504 0.1496 0.0000 1\n La La4 1 0.3497 0.6503 0.5000 1\n Au Au5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.2492 1\n O O7 1 0.5000 0.0000 0.7508 1\n O O8 1 0.0000 0.5000 0.7508 1\n O O9 1 0.2491 0.2491 0.7490 1\n O O10 1 0.5000 0.0000 0.2492 1\n O O11 1 0.2491 0.2491 0.2510 1\n O O12 1 0.7509 0.7509 0.2510 1\n O O13 1 0.7509 0.7509 0.7490 1\n", "output": "data_image0\n_chemical_formula_structural LiLa4AuO8\n_chemical_formula_sum \"Li1 La4 Au1 O8\"\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.6503 0.3497 0.5000 1.0000\n La La2 1.0000 0.1496 0.8504 0.0000 1.0000\n La La3 1.0000 0.8504 0.1496 0.0000 1.0000\n La La4 1.0000 0.3497 0.6503 0.5000 1.0000\n Au Au1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.5000 0.2492 1.0000\n O O2 1.0000 0.5000 0.0000 0.7508 1.0000\n O O3 1.0000 0.0000 0.5000 0.7508 1.0000\n O O4 1.0000 0.0944 0.2573 0.7490 1.0000\n O O5 1.0000 0.5000 0.0000 0.2492 1.0000\n O O6 1.0000 0.0944 0.2573 0.2510 1.0000\n O O7 1.0000 0.2845 0.7759 0.2510 1.0000\n O O8 1.0000 0.2845 0.7759 0.7490 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1dd7b543-ae8a-416f-8ab6-92625126beb4", "mp_id": "mp-560751", "action_prompt": "Rotate all surrounding atoms within 3.0760 angstrom of the center atom at index 14 by 93.7695 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GdFe3(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdFe3(BO3)4\n_chemical_formula_sum 'Gd3 Fe9 B12 O36'\n_cell_volume 620.2152\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.3335 0.6667 1\n Gd Gd1 1 0.6665 0.6665 0.0000 1\n Gd Gd2 1 0.3335 0.0000 0.3333 1\n Fe Fe3 1 0.4503 0.7845 0.6636 1\n Fe Fe4 1 0.6658 0.2155 0.0030 1\n Fe Fe5 1 0.7845 0.4503 0.3364 1\n Fe Fe6 1 0.1161 0.1161 0.0000 1\n Fe Fe7 1 0.8839 0.0000 0.3333 1\n Fe Fe8 1 0.3342 0.5497 0.3303 1\n Fe Fe9 1 0.5497 0.3342 0.6697 1\n Fe Fe10 1 0.2155 0.6658 0.9970 1\n Fe Fe11 1 0.0000 0.8839 0.6667 1\n B B12 1 0.6672 0.6672 0.5000 1\n B B13 1 0.0000 0.3328 0.1667 1\n B B14 1 0.2195 0.2195 0.5000 1\n B B15 1 0.4478 0.3306 0.1704 1\n B B16 1 0.6694 0.1172 0.5038 1\n B B17 1 0.0000 0.7805 0.1667 1\n B B18 1 0.5522 0.8828 0.1629 1\n B B19 1 0.7805 0.0000 0.8333 1\n B B20 1 0.8828 0.5522 0.8371 1\n B B21 1 0.1172 0.6694 0.4962 1\n B B22 1 0.3328 0.0000 0.8333 1\n B B23 1 0.3306 0.4478 0.8296 1\n O O24 1 0.4760 0.1438 0.8358 1\n O O25 1 0.5887 0.3258 0.1771 1\n O O26 1 0.6922 0.8784 0.1816 1\n O O27 1 0.1438 0.4760 0.1642 1\n O O28 1 0.5240 0.6677 0.4975 1\n O O29 1 0.8562 0.3323 0.1691 1\n O O30 1 0.2126 0.3587 0.4836 1\n O O31 1 0.9239 0.0000 0.8333 1\n O O32 1 0.6742 0.2630 0.5105 1\n O O33 1 0.4777 0.4574 0.8168 1\n O O34 1 0.0000 0.1893 0.1667 1\n O O35 1 0.3323 0.8562 0.8309 1\n O O36 1 0.6677 0.5240 0.5025 1\n O O37 1 0.1862 0.3078 0.8483 1\n O O38 1 0.1893 0.0000 0.8333 1\n O O39 1 0.8784 0.6922 0.8184 1\n O O40 1 0.8138 0.1216 0.4850 1\n O O41 1 0.5223 0.9797 0.5165 1\n O O42 1 0.9797 0.5223 0.4835 1\n O O43 1 0.0761 0.0761 0.5000 1\n O O44 1 0.0203 0.5426 0.8499 1\n O O45 1 0.3258 0.5887 0.8229 1\n O O46 1 0.7370 0.4113 0.8438 1\n O O47 1 0.8539 0.6413 0.1830 1\n O O48 1 0.1461 0.7874 0.1503 1\n O O49 1 0.1216 0.8138 0.5150 1\n O O50 1 0.5426 0.0203 0.1501 1\n O O51 1 0.8107 0.8107 0.5000 1\n O O52 1 0.0000 0.9239 0.1667 1\n O O53 1 0.4574 0.4777 0.1832 1\n O O54 1 0.2630 0.6742 0.4895 1\n O O55 1 0.6413 0.8539 0.8170 1\n O O56 1 0.7874 0.1461 0.8497 1\n O O57 1 0.4113 0.7370 0.1562 1\n O O58 1 0.3587 0.2126 0.5164 1\n O O59 1 0.3078 0.1862 0.1517 1\n", "output": "data_image0\n_chemical_formula_structural Gd3Fe9B12O36\n_chemical_formula_sum \"Gd3 Fe9 B12 O36\"\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.3335 0.6667 1.0000\n Gd Gd2 1.0000 0.6665 0.6665 0.0000 1.0000\n Gd Gd3 1.0000 0.3335 0.0000 0.3333 1.0000\n Fe Fe1 1.0000 0.4503 0.7845 0.6636 1.0000\n Fe Fe2 1.0000 0.6658 0.2155 0.0030 1.0000\n Fe Fe3 1.0000 0.7845 0.4503 0.3364 1.0000\n Fe Fe4 1.0000 0.1161 0.1161 0.0000 1.0000\n Fe Fe5 1.0000 0.8839 0.0000 0.3333 1.0000\n Fe Fe6 1.0000 0.3342 0.5497 0.3303 1.0000\n Fe Fe7 1.0000 0.5497 0.3342 0.6697 1.0000\n Fe Fe8 1.0000 0.2155 0.6658 0.9970 1.0000\n Fe Fe9 1.0000 0.0000 0.8839 0.6667 1.0000\n B B1 1.0000 0.6672 0.6672 0.5000 1.0000\n B B2 1.0000 0.0000 0.3328 0.1667 1.0000\n B B3 1.0000 0.2195 0.2195 0.5000 1.0000\n B B4 1.0000 0.4478 0.3306 0.1704 1.0000\n B B5 1.0000 0.6694 0.1172 0.5038 1.0000\n B B6 1.0000 0.0000 0.7805 0.1667 1.0000\n B B7 1.0000 0.5522 0.8828 0.1629 1.0000\n B B8 1.0000 0.7805 0.0000 0.8333 1.0000\n B B9 1.0000 0.8828 0.5522 0.8371 1.0000\n B B10 1.0000 0.1172 0.6694 0.4962 1.0000\n B B11 1.0000 0.3328 0.0000 0.8333 1.0000\n B B12 1.0000 0.3306 0.4478 0.8296 1.0000\n O O1 1.0000 0.4760 0.1438 0.8358 1.0000\n O O2 1.0000 0.5887 0.3258 0.1771 1.0000\n O O3 1.0000 0.6922 0.8784 0.1816 1.0000\n O O4 1.0000 0.1438 0.4760 0.1642 1.0000\n O O5 1.0000 0.5240 0.6677 0.4975 1.0000\n O O6 1.0000 0.8562 0.3323 0.1691 1.0000\n O O7 1.0000 0.1459 0.2254 0.6522 1.0000\n O O8 1.0000 0.9239 0.0000 0.8333 1.0000\n O O9 1.0000 0.6742 0.2630 0.5105 1.0000\n O O10 1.0000 0.4777 0.4574 0.8168 1.0000\n O O11 1.0000 0.0000 0.1893 0.1667 1.0000\n O O12 1.0000 0.3323 0.8562 0.8309 1.0000\n O O13 1.0000 0.6677 0.5240 0.5025 1.0000\n O O14 1.0000 0.9795 0.8944 0.5730 1.0000\n O O15 1.0000 0.1893 0.0000 0.8333 1.0000\n O O16 1.0000 0.8784 0.6922 0.8184 1.0000\n O O17 1.0000 0.8138 0.1216 0.4850 1.0000\n O O18 1.0000 0.5223 0.9797 0.5165 1.0000\n O O19 1.0000 0.9797 0.5223 0.4835 1.0000\n O O20 1.0000 0.1525 0.2289 0.3443 1.0000\n O O21 1.0000 0.0203 0.5426 0.8499 1.0000\n O O22 1.0000 0.3258 0.5887 0.8229 1.0000\n O O23 1.0000 0.7370 0.4113 0.8438 1.0000\n O O24 1.0000 0.8539 0.6413 0.1830 1.0000\n O O25 1.0000 0.1461 0.7874 0.1503 1.0000\n O O26 1.0000 0.1216 0.8138 0.5150 1.0000\n O O27 1.0000 0.5426 0.0203 0.1501 1.0000\n O O28 1.0000 0.8107 0.8107 0.5000 1.0000\n O O29 1.0000 0.0000 0.9239 0.1667 1.0000\n O O30 1.0000 0.4574 0.4777 0.1832 1.0000\n O O31 1.0000 0.2630 0.6742 0.4895 1.0000\n O O32 1.0000 0.6413 0.8539 0.8170 1.0000\n O O33 1.0000 0.7874 0.1461 0.8497 1.0000\n O O34 1.0000 0.4113 0.7370 0.1562 1.0000\n O O35 1.0000 0.3549 0.2050 0.4914 1.0000\n O O36 1.0000 0.4852 0.5410 0.4867 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6fd016e3-2585-48d8-99dc-fef64117b1ab", "mp_id": "mp-560754", "action_prompt": "Rotate all surrounding atoms within 1.9771 angstrom of the center atom at index 19 by 48.5895 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si16 O32'\n_cell_volume 669.7213\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2719 0.6051 0.7397 1\n Si Si1 1 0.1051 0.2281 0.2603 1\n Si Si2 1 0.2719 0.3949 0.2603 1\n Si Si3 1 0.8949 0.7719 0.2603 1\n Si Si4 1 0.2281 0.8949 0.2603 1\n Si Si5 1 0.2281 0.1051 0.7397 1\n Si Si6 1 0.3949 0.7281 0.2603 1\n Si Si7 1 0.6051 0.7281 0.7397 1\n Si Si8 1 0.7281 0.3949 0.7397 1\n Si Si9 1 0.8949 0.2281 0.7397 1\n Si Si10 1 0.7719 0.8949 0.7397 1\n Si Si11 1 0.6051 0.2719 0.2603 1\n Si Si12 1 0.7281 0.6051 0.2603 1\n Si Si13 1 0.7719 0.1051 0.2603 1\n Si Si14 1 0.1051 0.7719 0.7397 1\n Si Si15 1 0.3949 0.2719 0.7397 1\n O O16 1 0.8467 0.6533 0.1328 1\n O O17 1 0.6260 0.6260 0.0000 1\n O O18 1 0.3124 0.3124 0.5000 1\n O O19 1 0.8124 0.8124 0.5000 1\n O O20 1 0.5000 0.7476 0.5000 1\n O O21 1 0.0000 0.7524 0.5000 1\n O O22 1 0.3740 0.3740 0.0000 1\n O O23 1 0.2524 0.5000 0.5000 1\n O O24 1 0.6876 0.6876 0.5000 1\n O O25 1 0.7524 0.0000 0.5000 1\n O O26 1 0.8740 0.1260 0.0000 1\n O O27 1 0.1876 0.8124 0.5000 1\n O O28 1 0.6876 0.3124 0.5000 1\n O O29 1 0.5000 0.2524 0.5000 1\n O O30 1 0.7476 0.5000 0.5000 1\n O O31 1 0.1260 0.1260 0.0000 1\n O O32 1 0.3124 0.6876 0.5000 1\n O O33 1 0.3467 0.8467 0.1328 1\n O O34 1 0.6533 0.1533 0.1328 1\n O O35 1 0.2476 0.0000 0.5000 1\n O O36 1 0.8740 0.8740 0.0000 1\n O O37 1 0.0000 0.2476 0.5000 1\n O O38 1 0.6260 0.3740 0.0000 1\n O O39 1 0.6533 0.8467 0.8672 1\n O O40 1 0.8124 0.1876 0.5000 1\n O O41 1 0.1533 0.3467 0.1328 1\n O O42 1 0.8467 0.3467 0.8672 1\n O O43 1 0.1533 0.6533 0.8672 1\n O O44 1 0.1260 0.8740 0.0000 1\n O O45 1 0.1876 0.1876 0.5000 1\n O O46 1 0.3740 0.6260 0.0000 1\n O O47 1 0.3467 0.1533 0.8672 1\n", "output": "data_image0\n_chemical_formula_structural Si16O32\n_chemical_formula_sum \"Si16 O32\"\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2719 0.6051 0.7397 1.0000\n Si Si2 1.0000 0.1051 0.2281 0.2603 1.0000\n Si Si3 1.0000 0.2719 0.3949 0.2603 1.0000\n Si Si4 1.0000 0.8949 0.8492 0.2556 1.0000\n Si Si5 1.0000 0.2281 0.8949 0.2603 1.0000\n Si Si6 1.0000 0.2281 0.1051 0.7397 1.0000\n Si Si7 1.0000 0.3949 0.7281 0.2603 1.0000\n Si Si8 1.0000 0.6051 0.7281 0.7397 1.0000\n Si Si9 1.0000 0.7281 0.3949 0.7397 1.0000\n Si Si10 1.0000 0.8949 0.2281 0.7397 1.0000\n Si Si11 1.0000 0.7719 0.8034 0.8335 1.0000\n Si Si12 1.0000 0.6051 0.2719 0.2603 1.0000\n Si Si13 1.0000 0.7281 0.6051 0.2603 1.0000\n Si Si14 1.0000 0.7719 0.1051 0.2603 1.0000\n Si Si15 1.0000 0.1051 0.7719 0.7397 1.0000\n Si Si16 1.0000 0.3949 0.2719 0.7397 1.0000\n O O1 1.0000 0.8467 0.6533 0.1328 1.0000\n O O2 1.0000 0.6260 0.6260 0.0000 1.0000\n O O3 1.0000 0.3124 0.3124 0.5000 1.0000\n O O4 1.0000 0.8124 0.8124 0.5000 1.0000\n O O5 1.0000 0.5000 0.7476 0.5000 1.0000\n O O6 1.0000 0.0000 0.7524 0.5000 1.0000\n O O7 1.0000 0.3740 0.3740 0.0000 1.0000\n O O8 1.0000 0.2524 0.5000 0.5000 1.0000\n O O9 1.0000 0.6876 0.6876 0.5000 1.0000\n O O10 1.0000 0.7524 0.0000 0.5000 1.0000\n O O11 1.0000 0.8740 0.1260 0.0000 1.0000\n O O12 1.0000 0.1876 0.8124 0.5000 1.0000\n O O13 1.0000 0.6876 0.3124 0.5000 1.0000\n O O14 1.0000 0.5000 0.2524 0.5000 1.0000\n O O15 1.0000 0.7476 0.5000 0.5000 1.0000\n O O16 1.0000 0.1260 0.1260 0.0000 1.0000\n O O17 1.0000 0.3124 0.6876 0.5000 1.0000\n O O18 1.0000 0.3467 0.8467 0.1328 1.0000\n O O19 1.0000 0.6533 0.1533 0.1328 1.0000\n O O20 1.0000 0.2476 0.0000 0.5000 1.0000\n O O21 1.0000 0.8740 0.8740 0.0000 1.0000\n O O22 1.0000 0.0000 0.2476 0.5000 1.0000\n O O23 1.0000 0.6260 0.3740 0.0000 1.0000\n O O24 1.0000 0.6533 0.8467 0.8672 1.0000\n O O25 1.0000 0.8124 0.1876 0.5000 1.0000\n O O26 1.0000 0.1533 0.3467 0.1328 1.0000\n O O27 1.0000 0.8467 0.3467 0.8672 1.0000\n O O28 1.0000 0.1533 0.6533 0.8672 1.0000\n O O29 1.0000 0.1260 0.8740 0.0000 1.0000\n O O30 1.0000 0.1876 0.1876 0.5000 1.0000\n O O31 1.0000 0.3740 0.6260 0.0000 1.0000\n O O32 1.0000 0.3467 0.1533 0.8672 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "616c60ec-6eab-4389-a647-d520ba3fff16", "mp_id": "mp-561641", "action_prompt": "Rotate all surrounding atoms within 3.9950 angstrom of the center atom at index 1 by 189.7425 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cs2Sn(AuS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Sn(AuS2)2\n_chemical_formula_sum 'Cs4 Sn2 Au4 S8'\n_cell_volume 598.1570\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1801 0.1801 0.8199 1\n Cs Cs1 1 0.0699 0.0699 0.4301 1\n Cs Cs2 1 0.8199 0.8199 0.1801 1\n Cs Cs3 1 0.4301 0.4301 0.0699 1\n Sn Sn4 1 0.2500 0.2500 0.2500 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n Au Au6 1 0.4387 0.4387 0.5613 1\n Au Au7 1 0.6887 0.6887 0.8113 1\n Au Au8 1 0.8113 0.8113 0.6887 1\n Au Au9 1 0.5613 0.5613 0.4387 1\n S S10 1 0.0535 0.8312 0.7513 1\n S S11 1 0.8860 0.4987 0.4188 1\n S S12 1 0.7513 0.3640 0.0535 1\n S S13 1 0.4987 0.8860 0.1965 1\n S S14 1 0.4188 0.1965 0.8860 1\n S S15 1 0.1965 0.4188 0.4987 1\n S S16 1 0.3640 0.7513 0.8312 1\n S S17 1 0.8312 0.0535 0.3640 1\n", "output": "data_image0\n_chemical_formula_structural Cs4Sn2Au4S8\n_chemical_formula_sum \"Cs4 Sn2 Au4 S8\"\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1801 0.1801 0.8199 1.0000\n Cs Cs2 1.0000 0.0699 0.0699 0.4301 1.0000\n Cs Cs3 1.0000 0.8199 0.8199 0.1801 1.0000\n Cs Cs4 1.0000 0.4301 0.4301 0.0699 1.0000\n Sn Sn1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.4387 0.4387 0.5613 1.0000\n Au Au2 1.0000 0.6887 0.6887 0.8113 1.0000\n Au Au3 1.0000 0.8113 0.8113 0.6887 1.0000\n Au Au4 1.0000 0.5613 0.5613 0.4387 1.0000\n S S1 1.0000 0.4716 0.2627 0.8305 1.0000\n S S2 1.0000 0.9780 0.2001 0.9352 1.0000\n S S3 1.0000 0.8480 0.6034 0.4413 1.0000\n S S4 1.0000 0.5168 0.9021 0.2226 1.0000\n S S5 1.0000 0.4188 0.1965 0.8860 1.0000\n S S6 1.0000 0.1965 0.4188 0.4987 1.0000\n S S7 1.0000 0.4488 0.0105 0.6311 1.0000\n S S8 1.0000 0.5123 0.9328 0.1686 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "eb71b8e3-cf8b-48e8-8e76-021f1d57ca8c", "mp_id": "mp-567492", "action_prompt": "Rotate all surrounding atoms within 2.9920 angstrom of the center atom at index 5 by 52.3044 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ce2WC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2WC2\n_chemical_formula_sum 'Ce8 W4 C8'\n_cell_volume 335.4865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1860 0.1860 0.3434 1\n Ce Ce1 1 0.3140 0.6860 0.8434 1\n Ce Ce2 1 0.6860 0.3140 0.8434 1\n Ce Ce3 1 0.6860 0.3140 0.1566 1\n Ce Ce4 1 0.3140 0.6860 0.1566 1\n Ce Ce5 1 0.1860 0.1860 0.6566 1\n Ce Ce6 1 0.8140 0.8140 0.3434 1\n Ce Ce7 1 0.8140 0.8140 0.6566 1\n W W8 1 0.3205 0.6795 0.5000 1\n W W9 1 0.8205 0.8205 0.0000 1\n W W10 1 0.1795 0.1795 0.0000 1\n W W11 1 0.6795 0.3205 0.5000 1\n C C12 1 -0.0000 -0.0000 0.1437 1\n C C13 1 0.5000 0.5000 0.6437 1\n C C14 1 0.5000 -0.0000 0.5000 1\n C C15 1 0.5000 0.5000 0.3563 1\n C C16 1 -0.0000 -0.0000 0.8563 1\n C C17 1 0.5000 -0.0000 0.0000 1\n C C18 1 -0.0000 0.5000 0.0000 1\n C C19 1 -0.0000 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Ce8W4C8\n_chemical_formula_sum \"Ce8 W4 C8\"\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1860 0.1860 0.3434 1.0000\n Ce Ce2 1.0000 0.3140 0.6860 0.8434 1.0000\n Ce Ce3 1.0000 0.6860 0.3140 0.8434 1.0000\n Ce Ce4 1.0000 0.6860 0.3140 0.1566 1.0000\n Ce Ce5 1.0000 0.3140 0.6860 0.1566 1.0000\n Ce Ce6 1.0000 0.1860 0.1860 0.6566 1.0000\n Ce Ce7 1.0000 0.8140 0.8140 0.3434 1.0000\n Ce Ce8 1.0000 0.8140 0.5700 0.9253 1.0000\n W W1 1.0000 0.3205 0.6795 0.5000 1.0000\n W W2 1.0000 0.8205 0.8205 0.0000 1.0000\n W W3 1.0000 0.1795 0.1795 0.0000 1.0000\n W W4 1.0000 0.6795 0.3205 0.5000 1.0000\n C C1 1.0000 0.0000 0.0000 0.1437 1.0000\n C C2 1.0000 0.5000 0.3969 0.7831 1.0000\n C C3 1.0000 0.5000 0.3014 0.4813 1.0000\n C C4 1.0000 0.5000 0.5000 0.3563 1.0000\n C C5 1.0000 0.0000 0.7800 0.6991 1.0000\n C C6 1.0000 0.5000 0.0000 0.0000 1.0000\n C C7 1.0000 0.0000 0.5000 0.0000 1.0000\n C C8 1.0000 0.0000 0.6071 0.6952 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fd2bb790-c386-49a3-9de4-9a4fa8fb6c91", "mp_id": "mp-567540", "action_prompt": "Rotate all surrounding atoms within 3.1223 angstrom of the center atom at index 9 by 165.4891 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 365.2312\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2500 0.2205 0.3258 1\n Ga Ga1 1 0.5001 0.3951 0.6049 1\n Ga Ga2 1 0.7500 0.7795 0.6742 1\n Ga Ga3 1 0.7500 0.6366 0.9117 1\n Ga Ga4 1 0.2500 0.9154 0.3367 1\n Ga Ga5 1 0.7500 0.0846 0.6633 1\n Ga Ga6 1 0.2500 0.6633 0.0846 1\n Ga Ga7 1 0.2500 0.0114 0.9886 1\n Ga Ga8 1 0.2500 0.3634 0.0883 1\n Ga Ga9 1 0.7500 0.0883 0.3634 1\n Ga Ga10 1 -0.0001 0.3951 0.6049 1\n Ga Ga11 1 0.7500 0.7842 0.2158 1\n Ga Ga12 1 0.7500 0.3258 0.2205 1\n Ga Ga13 1 0.2500 0.2158 0.7842 1\n Ga Ga14 1 0.0001 0.6049 0.3951 1\n Ga Ga15 1 0.7500 0.3367 0.9154 1\n Ga Ga16 1 0.7500 0.9886 0.0114 1\n Ga Ga17 1 0.2500 0.6742 0.7795 1\n Ga Ga18 1 0.4999 0.6049 0.3951 1\n Ga Ga19 1 0.2500 0.9117 0.6366 1\n", "output": "data_image0\n_chemical_formula_structural Ga20\n_chemical_formula_sum \"Ga20\"\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.2500 0.9423 0.3634 1.0000\n Ga Ga2 1.0000 0.5001 0.3951 0.6049 1.0000\n Ga Ga3 1.0000 0.7500 0.7795 0.6742 1.0000\n Ga Ga4 1.0000 0.7500 0.6366 0.9117 1.0000\n Ga Ga5 1.0000 0.2500 0.2291 0.1741 1.0000\n Ga Ga6 1.0000 0.7500 0.1695 0.0928 1.0000\n Ga Ga7 1.0000 0.2500 0.6633 0.0846 1.0000\n Ga Ga8 1.0000 0.2500 0.0114 0.9886 1.0000\n Ga Ga9 1.0000 0.2500 0.3634 0.0883 1.0000\n Ga Ga10 1.0000 0.7500 0.0883 0.3634 1.0000\n Ga Ga11 1.0000 0.9999 0.3951 0.6049 1.0000\n Ga Ga12 1.0000 0.7500 0.3331 0.3175 1.0000\n Ga Ga13 1.0000 0.7500 0.8066 0.4316 1.0000\n Ga Ga14 1.0000 0.2500 0.2158 0.7842 1.0000\n Ga Ga15 1.0000 0.0001 0.6049 0.3951 1.0000\n Ga Ga16 1.0000 0.7500 0.3367 0.9154 1.0000\n Ga Ga17 1.0000 0.7500 0.0697 0.4499 1.0000\n Ga Ga18 1.0000 0.2500 0.6742 0.7795 1.0000\n Ga Ga19 1.0000 0.4999 0.6049 0.3951 1.0000\n Ga Ga20 1.0000 0.2500 0.9117 0.6366 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1c2daf1c-8999-482d-b04d-4c0eba748607", "mp_id": "mp-568306", "action_prompt": "Rotate all surrounding atoms within 3.1017 angstrom of the center atom at index 9 by 205.0959 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 197.5138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1477 0.4351 0.8072 1\n Mg Mg2 1 0.8523 0.5649 0.1928 1\n Mg Mg3 1 0.0855 0.8728 0.6566 1\n Mg Mg4 1 0.9145 0.1272 0.3434 1\n Si Si5 1 0.4533 0.8298 0.3836 1\n Si Si6 1 0.5467 0.1702 0.6164 1\n Si Si7 1 0.3088 0.2379 0.1082 1\n Si Si8 1 0.2864 0.8662 0.0807 1\n Si Si9 1 0.6912 0.7621 0.8918 1\n Si Si10 1 0.7136 0.1338 0.9193 1\n", "output": "data_image0\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum \"Mg5 Si6\"\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5695 0.7166 0.5000 1.0000\n Mg Mg2 1.0000 0.3049 0.8696 0.8072 1.0000\n Mg Mg3 1.0000 0.8340 0.5636 0.1928 1.0000\n Mg Mg4 1.0000 0.8722 0.3637 0.6566 1.0000\n Mg Mg5 1.0000 0.9145 0.1272 0.3434 1.0000\n Si Si1 1.0000 0.4533 0.8298 0.3836 1.0000\n Si Si2 1.0000 0.5467 0.1702 0.6164 1.0000\n Si Si3 1.0000 0.3088 0.2379 0.1082 1.0000\n Si Si4 1.0000 0.9959 0.0753 0.0807 1.0000\n Si Si5 1.0000 0.6912 0.7621 0.8918 1.0000\n Si Si6 1.0000 0.1430 0.3579 0.9193 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ea2a5e11-5e54-43bf-930d-a3b38bbfe63f", "mp_id": "mp-568716", "action_prompt": "Rotate all surrounding atoms within 3.8950 angstrom of the center atom at index 16 by 156.3576 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg\n_chemical_formula_sum 'Sr20 Ag20'\n_cell_volume 1267.0735\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.8653 0.6361 1\n Sr Sr1 1 0.7500 0.6254 0.3362 1\n Sr Sr2 1 0.7500 0.6284 0.9361 1\n Sr Sr3 1 0.7500 0.8746 0.8362 1\n Sr Sr4 1 0.2500 0.1347 0.3639 1\n Sr Sr5 1 0.2500 0.8882 0.2641 1\n Sr Sr6 1 0.2500 0.1291 0.9641 1\n Sr Sr7 1 0.2500 0.3653 0.8639 1\n Sr Sr8 1 0.7500 0.3882 0.2359 1\n Sr Sr9 1 0.2500 0.1284 0.5639 1\n Sr Sr10 1 0.7500 0.8716 0.4361 1\n Sr Sr11 1 0.2500 0.1254 0.1638 1\n Sr Sr12 1 0.7500 0.6347 0.1361 1\n Sr Sr13 1 0.2500 0.3716 0.0639 1\n Sr Sr14 1 0.7500 0.6291 0.5359 1\n Sr Sr15 1 0.7500 0.1118 0.7359 1\n Sr Sr16 1 0.2500 0.3746 0.6638 1\n Sr Sr17 1 0.2500 0.3709 0.4641 1\n Sr Sr18 1 0.7500 0.8709 0.0359 1\n Sr Sr19 1 0.2500 0.6118 0.7641 1\n Ag Ag20 1 0.7500 0.3775 0.6069 1\n Ag Ag21 1 0.2500 0.8803 0.4931 1\n Ag Ag22 1 0.7500 0.1375 0.3067 1\n Ag Ag23 1 0.7500 0.1197 0.5069 1\n Ag Ag24 1 0.7500 0.6213 0.7070 1\n Ag Ag25 1 0.2500 0.6186 0.5931 1\n Ag Ag26 1 0.7500 0.3625 0.8067 1\n Ag Ag27 1 0.2500 0.6197 0.9931 1\n Ag Ag28 1 0.2500 0.3787 0.2930 1\n Ag Ag29 1 0.7500 0.3814 0.4069 1\n Ag Ag30 1 0.2500 0.8775 0.8931 1\n Ag Ag31 1 0.7500 0.8787 0.2070 1\n Ag Ag32 1 0.2500 0.1213 0.7930 1\n Ag Ag33 1 0.7500 0.1186 0.9069 1\n Ag Ag34 1 0.7500 0.3803 0.0069 1\n Ag Ag35 1 0.7500 0.1225 0.1069 1\n Ag Ag36 1 0.2500 0.8625 0.6933 1\n Ag Ag37 1 0.2500 0.8814 0.0931 1\n Ag Ag38 1 0.2500 0.6225 0.3931 1\n Ag Ag39 1 0.2500 0.6375 0.1933 1\n", "output": "data_image0\n_chemical_formula_structural Sr20Ag20\n_chemical_formula_sum \"Sr20 Ag20\"\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.8653 0.6361 1.0000\n Sr Sr2 1.0000 0.7500 0.6254 0.3362 1.0000\n Sr Sr3 1.0000 0.7500 0.6284 0.9361 1.0000\n Sr Sr4 1.0000 0.7500 0.8746 0.8362 1.0000\n Sr Sr5 1.0000 0.2500 0.1347 0.3639 1.0000\n Sr Sr6 1.0000 0.2500 0.8882 0.2641 1.0000\n Sr Sr7 1.0000 0.2500 0.1291 0.9641 1.0000\n Sr Sr8 1.0000 0.2500 0.3653 0.8639 1.0000\n Sr Sr9 1.0000 0.7500 0.3882 0.2359 1.0000\n Sr Sr10 1.0000 0.2500 0.1284 0.5639 1.0000\n Sr Sr11 1.0000 0.7500 0.8716 0.4361 1.0000\n Sr Sr12 1.0000 0.2500 0.1254 0.1638 1.0000\n Sr Sr13 1.0000 0.7500 0.6347 0.1361 1.0000\n Sr Sr14 1.0000 0.2500 0.3716 0.0639 1.0000\n Sr Sr15 1.0000 0.7500 0.6291 0.5359 1.0000\n Sr Sr16 1.0000 0.7500 0.1118 0.7359 1.0000\n Sr Sr17 1.0000 0.2500 0.3746 0.6638 1.0000\n Sr Sr18 1.0000 0.2500 0.3709 0.4641 1.0000\n Sr Sr19 1.0000 0.7500 0.8709 0.0359 1.0000\n Sr Sr20 1.0000 0.2500 0.6118 0.7641 1.0000\n Ag Ag1 1.0000 0.9949 0.3775 0.7385 1.0000\n Ag Ag2 1.0000 0.2500 0.8803 0.4931 1.0000\n Ag Ag3 1.0000 0.7500 0.1375 0.3067 1.0000\n Ag Ag4 1.0000 0.7500 0.1197 0.5069 1.0000\n Ag Ag5 1.0000 0.6382 0.6213 0.6468 1.0000\n Ag Ag6 1.0000 0.5021 0.6186 0.7286 1.0000\n Ag Ag7 1.0000 0.7500 0.3625 0.8067 1.0000\n Ag Ag8 1.0000 0.2500 0.6197 0.9931 1.0000\n Ag Ag9 1.0000 0.2500 0.3787 0.2930 1.0000\n Ag Ag10 1.0000 0.7500 0.3814 0.4069 1.0000\n Ag Ag11 1.0000 0.2500 0.8775 0.8931 1.0000\n Ag Ag12 1.0000 0.7500 0.8787 0.2070 1.0000\n Ag Ag13 1.0000 0.2500 0.1213 0.7930 1.0000\n Ag Ag14 1.0000 0.7500 0.1186 0.9069 1.0000\n Ag Ag15 1.0000 0.7500 0.3803 0.0069 1.0000\n Ag Ag16 1.0000 0.7500 0.1225 0.1069 1.0000\n Ag Ag17 1.0000 0.1451 0.8625 0.6368 1.0000\n Ag Ag18 1.0000 0.2500 0.8814 0.0931 1.0000\n Ag Ag19 1.0000 0.2500 0.6225 0.3931 1.0000\n Ag Ag20 1.0000 0.2500 0.6375 0.1933 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c897415f-4c4a-4886-bbcf-23381484c1aa", "mp_id": "mp-568757", "action_prompt": "Rotate all surrounding atoms within 3.7974 angstrom of the center atom at index 20 by 190.8790 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg6MoAs4Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6MoAs4Cl7\n_chemical_formula_sum 'Hg24 Mo4 As16 Cl28'\n_cell_volume 1933.4822\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4544 0.1874 0.3010 1\n Hg Hg1 1 0.1990 0.9544 0.1874 1\n Hg Hg2 1 0.8126 0.8010 0.0456 1\n Hg Hg3 1 0.8010 0.4544 0.3126 1\n Hg Hg4 1 0.3126 0.6990 0.9544 1\n Hg Hg5 1 0.9544 0.1874 0.1990 1\n Hg Hg6 1 0.1874 0.3010 0.4544 1\n Hg Hg7 1 0.5456 0.8126 0.6990 1\n Hg Hg8 1 0.5456 0.6874 0.1990 1\n Hg Hg9 1 0.6874 0.3010 0.0456 1\n Hg Hg10 1 0.3126 0.8010 0.4544 1\n Hg Hg11 1 0.0456 0.8126 0.8010 1\n Hg Hg12 1 0.1990 0.5456 0.6874 1\n Hg Hg13 1 0.9544 0.3126 0.6990 1\n Hg Hg14 1 0.1874 0.1990 0.9544 1\n Hg Hg15 1 0.3010 0.0456 0.6874 1\n Hg Hg16 1 0.3010 0.4544 0.1874 1\n Hg Hg17 1 0.6990 0.9544 0.3126 1\n Hg Hg18 1 0.4544 0.3126 0.8010 1\n Hg Hg19 1 0.6874 0.1990 0.5456 1\n Hg Hg20 1 0.8126 0.6990 0.5456 1\n Hg Hg21 1 0.0456 0.6874 0.3010 1\n Hg Hg22 1 0.6990 0.5456 0.8126 1\n Hg Hg23 1 0.8010 0.0456 0.8126 1\n Mo Mo24 1 0.5000 0.5000 0.5000 1\n Mo Mo25 1 0.0000 0.5000 0.0000 1\n Mo Mo26 1 0.5000 0.0000 0.0000 1\n Mo Mo27 1 0.0000 0.0000 0.5000 1\n As As28 1 0.3484 0.6516 0.1516 1\n As As29 1 0.1516 0.1516 0.1516 1\n As As30 1 0.3484 0.8484 0.6516 1\n As As31 1 0.7669 0.2669 0.2331 1\n As As32 1 0.6516 0.3484 0.8484 1\n As As33 1 0.2331 0.7669 0.2669 1\n As As34 1 0.2331 0.7331 0.7669 1\n As As35 1 0.8484 0.8484 0.8484 1\n As As36 1 0.6516 0.1516 0.3484 1\n As As37 1 0.7669 0.2331 0.7331 1\n As As38 1 0.2669 0.2331 0.7669 1\n As As39 1 0.8484 0.6516 0.3484 1\n As As40 1 0.2669 0.2669 0.2669 1\n As As41 1 0.7331 0.7331 0.7331 1\n As As42 1 0.7331 0.7669 0.2331 1\n As As43 1 0.1516 0.3484 0.6516 1\n Cl Cl44 1 0.5442 0.6874 0.4619 1\n Cl Cl45 1 0.5381 0.0442 0.8126 1\n Cl Cl46 1 0.0381 0.0442 0.6874 1\n Cl Cl47 1 0.9558 0.3126 0.9619 1\n Cl Cl48 1 0.3126 0.5381 0.4558 1\n Cl Cl49 1 0.3126 0.9619 0.9558 1\n Cl Cl50 1 0.4619 0.5442 0.6874 1\n Cl Cl51 1 0.0000 0.0000 0.0000 1\n Cl Cl52 1 0.0381 0.4558 0.1874 1\n Cl Cl53 1 0.1874 0.0381 0.4558 1\n Cl Cl54 1 0.9558 0.1874 0.4619 1\n Cl Cl55 1 0.8126 0.5381 0.0442 1\n Cl Cl56 1 0.6874 0.0381 0.0442 1\n Cl Cl57 1 0.4558 0.1874 0.0381 1\n Cl Cl58 1 0.8126 0.9619 0.5442 1\n Cl Cl59 1 0.6874 0.4619 0.5442 1\n Cl Cl60 1 0.5000 0.0000 0.5000 1\n Cl Cl61 1 0.0000 0.5000 0.5000 1\n Cl Cl62 1 0.5000 0.5000 0.0000 1\n Cl Cl63 1 0.0442 0.6874 0.0381 1\n Cl Cl64 1 0.0442 0.8126 0.5381 1\n Cl Cl65 1 0.4619 0.9558 0.1874 1\n Cl Cl66 1 0.9619 0.5442 0.8126 1\n Cl Cl67 1 0.5442 0.8126 0.9619 1\n Cl Cl68 1 0.4558 0.3126 0.5381 1\n Cl Cl69 1 0.5381 0.4558 0.3126 1\n Cl Cl70 1 0.1874 0.4619 0.9558 1\n Cl Cl71 1 0.9619 0.9558 0.3126 1\n", "output": "data_image0\n_chemical_formula_structural Hg24Mo4As16Cl28\n_chemical_formula_sum \"Hg24 Mo4 As16 Cl28\"\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4544 0.1874 0.3010 1.0000\n Hg Hg2 1.0000 0.1990 0.9544 0.1874 1.0000\n Hg Hg3 1.0000 0.8126 0.8010 0.0456 1.0000\n Hg Hg4 1.0000 0.8010 0.4544 0.3126 1.0000\n Hg Hg5 1.0000 0.3126 0.6990 0.9544 1.0000\n Hg Hg6 1.0000 0.9544 0.1874 0.1990 1.0000\n Hg Hg7 1.0000 0.1874 0.3010 0.4544 1.0000\n Hg Hg8 1.0000 0.5456 0.8126 0.6990 1.0000\n Hg Hg9 1.0000 0.5456 0.6874 0.1990 1.0000\n Hg Hg10 1.0000 0.6874 0.3010 0.0456 1.0000\n Hg Hg11 1.0000 0.3126 0.8010 0.4544 1.0000\n Hg Hg12 1.0000 0.0456 0.8126 0.8010 1.0000\n Hg Hg13 1.0000 0.1990 0.5456 0.6874 1.0000\n Hg Hg14 1.0000 0.9544 0.3126 0.6990 1.0000\n Hg Hg15 1.0000 0.1874 0.1990 0.9544 1.0000\n Hg Hg16 1.0000 0.3010 0.0456 0.6874 1.0000\n Hg Hg17 1.0000 0.3010 0.4544 0.1874 1.0000\n Hg Hg18 1.0000 0.6990 0.9544 0.3126 1.0000\n Hg Hg19 1.0000 0.4544 0.3126 0.8010 1.0000\n Hg Hg20 1.0000 0.6874 0.1990 0.5456 1.0000\n Hg Hg21 1.0000 0.8126 0.6990 0.5456 1.0000\n Hg Hg22 1.0000 0.0456 0.6874 0.3010 1.0000\n Hg Hg23 1.0000 0.6990 0.5456 0.8126 1.0000\n Hg Hg24 1.0000 0.8010 0.0456 0.8126 1.0000\n Mo Mo1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mo Mo2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mo Mo3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mo Mo4 1.0000 0.0000 0.0000 0.5000 1.0000\n As As1 1.0000 0.3484 0.6516 0.1516 1.0000\n As As2 1.0000 0.1516 0.1516 0.1516 1.0000\n As As3 1.0000 0.3484 0.8484 0.6516 1.0000\n As As4 1.0000 0.7669 0.2669 0.2331 1.0000\n As As5 1.0000 0.6516 0.3484 0.8484 1.0000\n As As6 1.0000 0.2331 0.7669 0.2669 1.0000\n As As7 1.0000 0.2331 0.7331 0.7669 1.0000\n As As8 1.0000 0.8484 0.8484 0.8484 1.0000\n As As9 1.0000 0.6516 0.1516 0.3484 1.0000\n As As10 1.0000 0.7669 0.2331 0.7331 1.0000\n As As11 1.0000 0.2669 0.2331 0.7669 1.0000\n As As12 1.0000 0.7403 0.6516 0.7325 1.0000\n As As13 1.0000 0.2669 0.2669 0.2669 1.0000\n As As14 1.0000 0.9261 0.7331 0.3765 1.0000\n As As15 1.0000 0.7331 0.7669 0.2331 1.0000\n As As16 1.0000 0.1516 0.3484 0.6516 1.0000\n Cl Cl1 1.0000 0.0605 0.6874 0.6785 1.0000\n Cl Cl2 1.0000 0.5381 0.0442 0.8126 1.0000\n Cl Cl3 1.0000 0.0381 0.0442 0.6874 1.0000\n Cl Cl4 1.0000 0.9558 0.3126 0.9619 1.0000\n Cl Cl5 1.0000 0.3126 0.5381 0.4558 1.0000\n Cl Cl6 1.0000 0.3126 0.9619 0.9558 1.0000\n Cl Cl7 1.0000 0.4619 0.5442 0.6874 1.0000\n Cl Cl8 1.0000 0.0000 0.0000 0.0000 1.0000\n Cl Cl9 1.0000 0.0381 0.4558 0.1874 1.0000\n Cl Cl10 1.0000 0.1874 0.0381 0.4558 1.0000\n Cl Cl11 1.0000 0.9558 0.1874 0.4619 1.0000\n Cl Cl12 1.0000 0.8126 0.5381 0.0442 1.0000\n Cl Cl13 1.0000 0.6874 0.0381 0.0442 1.0000\n Cl Cl14 1.0000 0.4558 0.1874 0.0381 1.0000\n Cl Cl15 1.0000 0.8124 0.9619 0.5470 1.0000\n Cl Cl16 1.0000 0.9354 0.4619 0.5706 1.0000\n Cl Cl17 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl18 1.0000 0.6021 0.5000 0.7438 1.0000\n Cl Cl19 1.0000 0.5000 0.5000 0.0000 1.0000\n Cl Cl20 1.0000 0.0442 0.6874 0.0381 1.0000\n Cl Cl21 1.0000 0.5659 0.8126 0.6980 1.0000\n Cl Cl22 1.0000 0.4619 0.9558 0.1874 1.0000\n Cl Cl23 1.0000 0.9619 0.5442 0.8126 1.0000\n Cl Cl24 1.0000 0.5442 0.8126 0.9619 1.0000\n Cl Cl25 1.0000 0.4558 0.3126 0.5381 1.0000\n Cl Cl26 1.0000 0.5381 0.4558 0.3126 1.0000\n Cl Cl27 1.0000 0.1874 0.4619 0.9558 1.0000\n Cl Cl28 1.0000 0.9619 0.9558 0.3126 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d2af076e-7f0e-469d-9d50-9ecf1c4bd74b", "mp_id": "mp-570044", "action_prompt": "Rotate all surrounding atoms within 2.9469 angstrom of the center atom at index 11 by 239.2110 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI4\n_chemical_formula_sum 'Nb4 I16'\n_cell_volume 776.7787\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6635 0.9113 0.3771 1\n Nb Nb1 1 0.3365 0.0887 0.8771 1\n Nb Nb2 1 0.0887 0.3365 0.3771 1\n Nb Nb3 1 0.9113 0.6635 0.8771 1\n I I4 1 0.2587 0.2322 0.0318 1\n I I5 1 0.2612 0.7388 0.4513 1\n I I6 1 0.7678 0.7413 0.0318 1\n I I7 1 0.5093 0.4907 0.8023 1\n I I8 1 0.7420 0.2580 0.4624 1\n I I9 1 0.7413 0.7678 0.5318 1\n I I10 1 0.9895 0.5226 0.7218 1\n I I11 1 0.9901 0.0099 0.7913 1\n I I12 1 0.2580 0.7420 0.9624 1\n I I13 1 0.4774 0.0105 0.7218 1\n I I14 1 0.0105 0.4774 0.2218 1\n I I15 1 0.5226 0.9895 0.2218 1\n I I16 1 0.4907 0.5093 0.3023 1\n I I17 1 0.0099 0.9901 0.2913 1\n I I18 1 0.2322 0.2587 0.5318 1\n I I19 1 0.7388 0.2612 0.9513 1\n", "output": "data_image0\n_chemical_formula_structural Nb4I16\n_chemical_formula_sum \"Nb4 I16\"\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6635 0.9113 0.3771 1.0000\n Nb Nb2 1.0000 0.3559 0.1267 0.7157 1.0000\n Nb Nb3 1.0000 0.0887 0.3365 0.3771 1.0000\n Nb Nb4 1.0000 0.4854 0.8324 0.4842 1.0000\n I I1 1.0000 0.2587 0.2322 0.0318 1.0000\n I I2 1.0000 0.2612 0.7388 0.4513 1.0000\n I I3 1.0000 0.7678 0.7413 0.0318 1.0000\n I I4 1.0000 0.5093 0.4907 0.8023 1.0000\n I I5 1.0000 0.7420 0.2580 0.4624 1.0000\n I I6 1.0000 0.7413 0.7678 0.5318 1.0000\n I I7 1.0000 0.9895 0.5226 0.7218 1.0000\n I I8 1.0000 0.9901 0.0099 0.7913 1.0000\n I I9 1.0000 0.2580 0.7420 0.9624 1.0000\n I I10 1.0000 0.4774 0.0105 0.7218 1.0000\n I I11 1.0000 0.0105 0.4774 0.2218 1.0000\n I I12 1.0000 0.5226 0.9895 0.2218 1.0000\n I I13 1.0000 0.4907 0.5093 0.3023 1.0000\n I I14 1.0000 0.0099 0.9901 0.2913 1.0000\n I I15 1.0000 0.2322 0.2587 0.5318 1.0000\n I I16 1.0000 0.7388 0.2612 0.9513 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3d15d5ba-af41-4906-be20-bc7b408d95ad", "mp_id": "mp-571428", "action_prompt": "Rotate all surrounding atoms within 3.4259 angstrom of the center atom at index 15 by 220.5154 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgNi3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3B2\n_chemical_formula_sum 'Mg3 Ni9 B6'\n_cell_volume 176.6676\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 -0.0000 0.6667 1\n Mg Mg1 1 0.0000 -0.0000 -0.0000 1\n Mg Mg2 1 0.0000 -0.0000 0.3333 1\n Ni Ni3 1 0.5000 -0.0000 0.7924 1\n Ni Ni4 1 0.5000 0.5000 0.8743 1\n Ni Ni5 1 0.5000 0.5000 0.4591 1\n Ni Ni6 1 0.0000 0.5000 0.8333 1\n Ni Ni7 1 0.0000 0.5000 0.1257 1\n Ni Ni8 1 0.5000 0.5000 0.1667 1\n Ni Ni9 1 0.5000 -0.0000 0.2076 1\n Ni Ni10 1 0.0000 0.5000 0.5409 1\n Ni Ni11 1 0.5000 -0.0000 0.5000 1\n B B12 1 0.6133 0.2267 -0.0000 1\n B B13 1 0.7733 0.3867 0.3333 1\n B B14 1 0.2267 0.6133 0.3333 1\n B B15 1 0.6133 0.3867 0.6667 1\n B B16 1 0.3867 0.6133 0.6667 1\n B B17 1 0.3867 0.7733 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Mg3Ni9B6\n_chemical_formula_sum \"Mg3 Ni9 B6\"\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7393 0.0000 0.5146 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3333 1.0000\n Ni Ni1 1.0000 0.2126 0.0000 0.6000 1.0000\n Ni Ni2 1.0000 0.5572 0.5000 0.4473 1.0000\n Ni Ni3 1.0000 0.0413 0.5000 0.7630 1.0000\n Ni Ni4 1.0000 0.9850 0.5000 0.2974 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.1257 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.1667 1.0000\n Ni Ni7 1.0000 0.5000 0.0000 0.2076 1.0000\n Ni Ni8 1.0000 0.3260 0.5000 0.5197 1.0000\n Ni Ni9 1.0000 0.5535 0.0000 0.8223 1.0000\n B B1 1.0000 0.2499 0.2267 0.2024 1.0000\n B B2 1.0000 0.8804 0.3867 0.9780 1.0000\n B B3 1.0000 0.2267 0.6133 0.3333 1.0000\n B B4 1.0000 0.6133 0.3867 0.6667 1.0000\n B B5 1.0000 0.9852 0.6133 0.5436 1.0000\n B B6 1.0000 0.3867 0.7733 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "55758ad6-eee7-40fd-b898-f9d146871036", "mp_id": "mp-571566", "action_prompt": "Rotate all surrounding atoms within 2.9505 angstrom of the center atom at index 11 by 111.6097 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2ZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZnSi\n_chemical_formula_sum 'Li8 Zn4 Si4'\n_cell_volume 252.6290\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6667 0.3333 0.7911 1\n Li Li1 1 0.3333 0.6667 0.2089 1\n Li Li2 1 0.6667 0.3333 0.4592 1\n Li Li3 1 0.6667 0.3333 0.2922 1\n Li Li4 1 0.3333 0.6667 0.0424 1\n Li Li5 1 0.6667 0.3333 0.9576 1\n Li Li6 1 0.3333 0.6667 0.7078 1\n Li Li7 1 0.3333 0.6667 0.5408 1\n Zn Zn8 1 0.0000 0.0000 0.8728 1\n Zn Zn9 1 0.0000 0.0000 0.3775 1\n Zn Zn10 1 0.0000 0.0000 0.6225 1\n Zn Zn11 1 0.0000 0.0000 0.1272 1\n Si Si12 1 0.3333 0.6667 0.8747 1\n Si Si13 1 0.6667 0.3333 0.6246 1\n Si Si14 1 0.3333 0.6667 0.3754 1\n Si Si15 1 0.6667 0.3333 0.1253 1\n", "output": "data_image0\n_chemical_formula_structural Li8Zn4Si4\n_chemical_formula_sum \"Li8 Zn4 Si4\"\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6667 0.3333 0.7911 1.0000\n Li Li2 1.0000 0.0459 0.0917 0.9576 1.0000\n Li Li3 1.0000 0.6667 0.3333 0.4592 1.0000\n Li Li4 1.0000 0.6667 0.3333 0.2922 1.0000\n Li Li5 1.0000 0.7021 0.4041 0.0189 1.0000\n Li Li6 1.0000 0.6667 0.3333 0.9576 1.0000\n Li Li7 1.0000 0.3333 0.6667 0.7078 1.0000\n Li Li8 1.0000 0.3333 0.6667 0.5408 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.8728 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.3775 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.6225 1.0000\n Zn Zn4 1.0000 0.0000 0.0000 0.1272 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.8747 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.6246 1.0000\n Si Si3 1.0000 0.3333 0.6667 0.3754 1.0000\n Si Si4 1.0000 0.4347 0.8694 0.0581 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "16430a30-5e1f-4f82-82b4-d98ea5227a16", "mp_id": "mp-5730", "action_prompt": "Rotate all surrounding atoms within 3.5508 angstrom of the center atom at index 2 by 47.4770 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BO2)2\n_chemical_formula_sum 'Ba6 B12 O24'\n_cell_volume 577.6237\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2575 0.6206 0.9752 1\n Ba Ba1 1 0.6206 0.9752 0.2575 1\n Ba Ba2 1 0.9752 0.2575 0.6206 1\n Ba Ba3 1 0.4752 0.1206 0.7575 1\n Ba Ba4 1 0.1206 0.7575 0.4752 1\n Ba Ba5 1 0.7575 0.4752 0.1206 1\n B B6 1 0.1230 0.9513 0.9062 1\n B B7 1 0.9513 0.9062 0.1230 1\n B B8 1 0.9062 0.1230 0.9513 1\n B B9 1 0.4062 0.4513 0.6230 1\n B B10 1 0.4513 0.6230 0.4062 1\n B B11 1 0.6230 0.4062 0.4513 1\n B B12 1 0.6553 0.7334 0.8792 1\n B B13 1 0.8792 0.6553 0.7334 1\n B B14 1 0.7334 0.8792 0.6553 1\n B B15 1 0.2334 0.1553 0.3792 1\n B B16 1 0.3792 0.2334 0.1553 1\n B B17 1 0.1553 0.3792 0.2334 1\n O O18 1 0.5784 0.5365 0.3719 1\n O O19 1 0.3719 0.5784 0.5365 1\n O O20 1 0.5365 0.3719 0.5784 1\n O O21 1 0.0365 0.0784 0.8719 1\n O O22 1 0.8719 0.0365 0.0784 1\n O O23 1 0.0784 0.8719 0.0365 1\n O O24 1 0.5716 0.7152 0.0002 1\n O O25 1 0.0002 0.5716 0.7152 1\n O O26 1 0.7152 0.0002 0.5716 1\n O O27 1 0.2152 0.0716 0.5002 1\n O O28 1 0.5002 0.2152 0.0716 1\n O O29 1 0.0716 0.5002 0.2152 1\n O O30 1 0.7759 0.6352 0.8500 1\n O O31 1 0.8500 0.7759 0.6352 1\n O O32 1 0.6352 0.8500 0.7759 1\n O O33 1 0.1352 0.2759 0.3500 1\n O O34 1 0.3500 0.1352 0.2759 1\n O O35 1 0.2759 0.3500 0.1352 1\n O O36 1 0.7362 0.3238 0.4033 1\n O O37 1 0.4033 0.7362 0.3238 1\n O O38 1 0.3238 0.4033 0.7362 1\n O O39 1 0.8238 0.2362 0.9033 1\n O O40 1 0.9033 0.8238 0.2362 1\n O O41 1 0.2362 0.9033 0.8238 1\n", "output": "data_image0\n_chemical_formula_structural Ba6B12O24\n_chemical_formula_sum \"Ba6 B12 O24\"\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2575 0.6206 0.9752 1.0000\n Ba Ba2 1.0000 0.6206 0.9752 0.2575 1.0000\n Ba Ba3 1.0000 0.9752 0.2575 0.6206 1.0000\n Ba Ba4 1.0000 0.4752 0.1206 0.7575 1.0000\n Ba Ba5 1.0000 0.1206 0.7575 0.4752 1.0000\n Ba Ba6 1.0000 0.7575 0.4752 0.1206 1.0000\n B B1 1.0000 0.1230 0.9513 0.9062 1.0000\n B B2 1.0000 0.9513 0.9062 0.1230 1.0000\n B B3 1.0000 0.1706 0.1178 0.9138 1.0000\n B B4 1.0000 0.4062 0.4513 0.6230 1.0000\n B B5 1.0000 0.4513 0.6230 0.4062 1.0000\n B B6 1.0000 0.6230 0.4062 0.4513 1.0000\n B B7 1.0000 0.6553 0.7334 0.8792 1.0000\n B B8 1.0000 0.8792 0.6553 0.7334 1.0000\n B B9 1.0000 0.7334 0.8792 0.6553 1.0000\n B B10 1.0000 0.3695 0.2394 0.9822 1.0000\n B B11 1.0000 0.3792 0.2334 0.1553 1.0000\n B B12 1.0000 0.1553 0.3792 0.2334 1.0000\n O O1 1.0000 0.5784 0.5365 0.3719 1.0000\n O O2 1.0000 0.3719 0.5784 0.5365 1.0000\n O O3 1.0000 0.5365 0.3719 0.5784 1.0000\n O O4 1.0000 0.6135 0.1663 0.5010 1.0000\n O O5 1.0000 0.8719 0.0365 0.0784 1.0000\n O O6 1.0000 0.0784 0.8719 0.0365 1.0000\n O O7 1.0000 0.5716 0.7152 0.0002 1.0000\n O O8 1.0000 0.5040 0.6747 0.4533 1.0000\n O O9 1.0000 0.7773 0.0257 0.7543 1.0000\n O O10 1.0000 0.4432 0.1527 0.0810 1.0000\n O O11 1.0000 0.5002 0.2152 0.0716 1.0000\n O O12 1.0000 0.0716 0.5002 0.2152 1.0000\n O O13 1.0000 0.7759 0.6352 0.8500 1.0000\n O O14 1.0000 0.8500 0.7759 0.6352 1.0000\n O O15 1.0000 0.6352 0.8500 0.7759 1.0000\n O O16 1.0000 0.2984 0.3729 0.0444 1.0000\n O O17 1.0000 0.3500 0.1352 0.2759 1.0000\n O O18 1.0000 0.2759 0.3500 0.1352 1.0000\n O O19 1.0000 0.6832 0.3567 0.6391 1.0000\n O O20 1.0000 0.4033 0.7362 0.3238 1.0000\n O O21 1.0000 0.6954 0.4696 0.2113 1.0000\n O O22 1.0000 0.0944 0.2426 0.9492 1.0000\n O O23 1.0000 0.9033 0.8238 0.2362 1.0000\n O O24 1.0000 0.2362 0.9033 0.8238 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6a04ba91-4d6b-4e36-8f51-8ef4d593aeb0", "mp_id": "mp-574339", "action_prompt": "Rotate all surrounding atoms within 3.3460 angstrom of the center atom at index 16 by 83.1259 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ni7\n_chemical_formula_sum 'Y4 Ni14'\n_cell_volume 254.1445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.9496 0.9496 0.9496 1\n Y Y1 1 0.1472 0.1472 0.1472 1\n Y Y2 1 0.0504 0.0504 0.0504 1\n Y Y3 1 0.8528 0.8528 0.8528 1\n Ni Ni4 1 0.7218 0.7218 0.7218 1\n Ni Ni5 1 0.3883 0.3883 0.3883 1\n Ni Ni6 1 0.3900 0.8911 0.3900 1\n Ni Ni7 1 0.6117 0.6117 0.6117 1\n Ni Ni8 1 0.0000 0.5000 0.5000 1\n Ni Ni9 1 0.6100 0.6100 0.1089 1\n Ni Ni10 1 0.5000 0.5000 0.5000 1\n Ni Ni11 1 0.3900 0.3900 0.8911 1\n Ni Ni12 1 0.2782 0.2782 0.2782 1\n Ni Ni13 1 0.6100 0.1089 0.6100 1\n Ni Ni14 1 0.8911 0.3900 0.3900 1\n Ni Ni15 1 0.5000 0.0000 0.5000 1\n Ni Ni16 1 0.5000 0.5000 0.0000 1\n Ni Ni17 1 0.1089 0.6100 0.6100 1\n", "output": "data_image0\n_chemical_formula_structural Y4Ni14\n_chemical_formula_sum \"Y4 Ni14\"\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.7443 0.5621 0.9496 1.0000\n Y Y2 1.0000 0.1472 0.1472 0.1472 1.0000\n Y Y3 1.0000 0.4981 0.3517 0.0504 1.0000\n Y Y4 1.0000 0.8528 0.8528 0.8528 1.0000\n Ni Ni1 1.0000 0.4550 0.9890 0.7218 1.0000\n Ni Ni2 1.0000 0.9605 0.6851 0.3883 1.0000\n Ni Ni3 1.0000 0.3900 0.8911 0.3900 1.0000\n Ni Ni4 1.0000 0.2819 0.2287 0.6117 1.0000\n Ni Ni5 1.0000 0.2292 0.1879 0.5000 1.0000\n Ni Ni6 1.0000 0.6100 0.6100 0.1089 1.0000\n Ni Ni7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni8 1.0000 0.3900 0.3900 0.8911 1.0000\n Ni Ni9 1.0000 0.7874 0.9248 0.2782 1.0000\n Ni Ni10 1.0000 0.6100 0.1089 0.6100 1.0000\n Ni Ni11 1.0000 0.8911 0.3900 0.3900 1.0000\n Ni Ni12 1.0000 0.3902 0.2292 0.5000 1.0000\n Ni Ni13 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni14 1.0000 0.1089 0.6100 0.6100 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "60397612-19c2-4703-b5c3-c9f8806daa1d", "mp_id": "mp-581471", "action_prompt": "Rotate all surrounding atoms within 2.6418 angstrom of the center atom at index 2 by 238.3130 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd(CoB)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(CoB)4\n_chemical_formula_sum 'Nd2 Co8 B8'\n_cell_volume 185.9007\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.2500 0.2500 1\n Nd Nd1 1 0.7500 0.7500 0.7500 1\n Co Co2 1 0.6438 0.1345 0.6077 1\n Co Co3 1 0.1438 0.1077 0.8655 1\n Co Co4 1 0.6438 0.3655 0.8923 1\n Co Co5 1 0.3562 0.8655 0.3923 1\n Co Co6 1 0.8562 0.8923 0.1345 1\n Co Co7 1 0.3562 0.6345 0.1077 1\n Co Co8 1 0.1438 0.3923 0.6345 1\n Co Co9 1 0.8562 0.6077 0.3655 1\n B B10 1 0.8533 0.5469 0.0888 1\n B B11 1 0.8533 0.9531 0.4112 1\n B B12 1 0.3533 0.9112 0.0469 1\n B B13 1 0.1467 0.0468 0.5888 1\n B B14 1 0.1467 0.4532 0.9112 1\n B B15 1 0.6467 0.4112 0.5468 1\n B B16 1 0.6467 0.0888 0.9532 1\n B B17 1 0.3533 0.5888 0.4531 1\n", "output": "data_image0\n_chemical_formula_structural Nd2Co8B8\n_chemical_formula_sum \"Nd2 Co8 B8\"\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nd Nd2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.6438 0.1345 0.6077 1.0000\n Co Co2 1.0000 0.9491 0.9203 0.8655 1.0000\n Co Co3 1.0000 0.2777 0.0132 0.8923 1.0000\n Co Co4 1.0000 0.3562 0.8655 0.3923 1.0000\n Co Co5 1.0000 0.8562 0.8923 0.1345 1.0000\n Co Co6 1.0000 0.3562 0.6345 0.1077 1.0000\n Co Co7 1.0000 0.4977 0.7708 0.6345 1.0000\n Co Co8 1.0000 0.8562 0.6077 0.3655 1.0000\n B B1 1.0000 0.8533 0.5469 0.0888 1.0000\n B B2 1.0000 0.2358 0.8002 0.4112 1.0000\n B B3 1.0000 0.3533 0.9112 0.0469 1.0000\n B B4 1.0000 0.0440 0.9536 0.5888 1.0000\n B B5 1.0000 0.1467 0.4532 0.9112 1.0000\n B B6 1.0000 0.2037 0.9905 0.5468 1.0000\n B B7 1.0000 0.7148 0.1598 0.9532 1.0000\n B B8 1.0000 0.3533 0.5888 0.4531 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d79faa95-8e6e-4dc1-b1d5-ddc160224211", "mp_id": "mp-582081", "action_prompt": "Rotate all surrounding atoms within 3.1678 angstrom of the center atom at index 77 by 209.3808 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cs3NdCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3NdCl6\n_chemical_formula_sum 'Cs24 Nd8 Cl48'\n_cell_volume 3089.4048\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1827 0.7556 0.8373 1\n Cs Cs1 1 0.2606 0.0856 0.5503 1\n Cs Cs2 1 0.7394 0.9144 0.0503 1\n Cs Cs3 1 0.8173 0.2556 0.6627 1\n Cs Cs4 1 0.7394 0.5856 0.9497 1\n Cs Cs5 1 0.7394 0.9144 0.4497 1\n Cs Cs6 1 0.3094 0.4093 0.6532 1\n Cs Cs7 1 0.6906 0.9093 0.6532 1\n Cs Cs8 1 0.2606 0.4144 0.4497 1\n Cs Cs9 1 0.8173 0.2444 0.3373 1\n Cs Cs10 1 0.2606 0.4144 0.0503 1\n Cs Cs11 1 0.6906 0.5907 0.1532 1\n Cs Cs12 1 0.6906 0.9093 0.8468 1\n Cs Cs13 1 0.3094 0.4093 0.8468 1\n Cs Cs14 1 0.3094 0.0907 0.1532 1\n Cs Cs15 1 0.3094 0.0907 0.3468 1\n Cs Cs16 1 0.1827 0.7444 0.3373 1\n Cs Cs17 1 0.6906 0.5907 0.3468 1\n Cs Cs18 1 0.7394 0.5856 0.5503 1\n Cs Cs19 1 0.8173 0.2556 0.8373 1\n Cs Cs20 1 0.8173 0.2444 0.1627 1\n Cs Cs21 1 0.2606 0.0856 0.9497 1\n Cs Cs22 1 0.1827 0.7556 0.6627 1\n Cs Cs23 1 0.1827 0.7444 0.1627 1\n Nd Nd24 1 0.2586 0.0822 0.7500 1\n Nd Nd25 1 0.7414 0.5822 0.7500 1\n Nd Nd26 1 0.7879 0.2500 0.0000 1\n Nd Nd27 1 0.2121 0.7500 0.0000 1\n Nd Nd28 1 0.7414 0.9178 0.2500 1\n Nd Nd29 1 0.2586 0.4178 0.2500 1\n Nd Nd30 1 0.7879 0.2500 0.5000 1\n Nd Nd31 1 0.2121 0.7500 0.5000 1\n Cl Cl32 1 0.4575 0.3635 0.3265 1\n Cl Cl33 1 0.0327 0.3200 0.9415 1\n Cl Cl34 1 0.4370 0.8402 0.5587 1\n Cl Cl35 1 0.7769 0.4156 0.4431 1\n Cl Cl36 1 0.7769 0.0844 0.5569 1\n Cl Cl37 1 0.2231 0.5844 0.9431 1\n Cl Cl38 1 0.5630 0.3402 0.9413 1\n Cl Cl39 1 0.4575 0.1365 0.8265 1\n Cl Cl40 1 0.4370 0.6598 0.0587 1\n Cl Cl41 1 0.9485 0.5257 0.8233 1\n Cl Cl42 1 0.5996 0.3985 0.7500 1\n Cl Cl43 1 0.0327 0.3200 0.5585 1\n Cl Cl44 1 0.0327 0.1800 0.0585 1\n Cl Cl45 1 0.2231 0.5844 0.5569 1\n Cl Cl46 1 0.0327 0.1800 0.4415 1\n Cl Cl47 1 0.5630 0.1598 0.0587 1\n Cl Cl48 1 0.5425 0.6365 0.8265 1\n Cl Cl49 1 0.5425 0.8635 0.3265 1\n Cl Cl50 1 0.5630 0.3402 0.5587 1\n Cl Cl51 1 0.1251 0.2687 0.7500 1\n Cl Cl52 1 0.9673 0.6800 0.0585 1\n Cl Cl53 1 0.4370 0.6598 0.4413 1\n Cl Cl54 1 0.7769 0.0844 0.9431 1\n Cl Cl55 1 0.5996 0.1015 0.2500 1\n Cl Cl56 1 0.0515 0.0257 0.6767 1\n Cl Cl57 1 0.5630 0.1598 0.4413 1\n Cl Cl58 1 0.9673 0.6800 0.4415 1\n Cl Cl59 1 0.9485 0.9743 0.3233 1\n Cl Cl60 1 0.2231 0.9156 0.0569 1\n Cl Cl61 1 0.0515 0.4743 0.1767 1\n Cl Cl62 1 0.4004 0.8985 0.7500 1\n Cl Cl63 1 0.9673 0.8200 0.9415 1\n Cl Cl64 1 0.4575 0.3635 0.1735 1\n Cl Cl65 1 0.1251 0.2313 0.2500 1\n Cl Cl66 1 0.9673 0.8200 0.5585 1\n Cl Cl67 1 0.0515 0.4743 0.3233 1\n Cl Cl68 1 0.9485 0.5257 0.6767 1\n Cl Cl69 1 0.7769 0.4156 0.0569 1\n Cl Cl70 1 0.8749 0.7313 0.2500 1\n Cl Cl71 1 0.4575 0.1365 0.6735 1\n Cl Cl72 1 0.8749 0.7687 0.7500 1\n Cl Cl73 1 0.2231 0.9156 0.4431 1\n Cl Cl74 1 0.5425 0.8635 0.1735 1\n Cl Cl75 1 0.0515 0.0257 0.8233 1\n Cl Cl76 1 0.4370 0.8402 0.9413 1\n Cl Cl77 1 0.4004 0.6015 0.2500 1\n Cl Cl78 1 0.9485 0.9743 0.1767 1\n Cl Cl79 1 0.5425 0.6365 0.6735 1\n", "output": "data_image0\n_chemical_formula_structural Cs24Nd8Cl48\n_chemical_formula_sum \"Cs24 Nd8 Cl48\"\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1827 0.7556 0.8373 1.0000\n Cs Cs2 1.0000 0.2606 0.0856 0.5503 1.0000\n Cs Cs3 1.0000 0.7394 0.9144 0.0503 1.0000\n Cs Cs4 1.0000 0.8173 0.2556 0.6627 1.0000\n Cs Cs5 1.0000 0.7394 0.5856 0.9497 1.0000\n Cs Cs6 1.0000 0.7394 0.9144 0.4497 1.0000\n Cs Cs7 1.0000 0.3094 0.4093 0.6532 1.0000\n Cs Cs8 1.0000 0.6906 0.9093 0.6532 1.0000\n Cs Cs9 1.0000 0.2606 0.4144 0.4497 1.0000\n Cs Cs10 1.0000 0.8173 0.2444 0.3373 1.0000\n Cs Cs11 1.0000 0.2606 0.4144 0.0503 1.0000\n Cs Cs12 1.0000 0.6906 0.5907 0.1532 1.0000\n Cs Cs13 1.0000 0.6906 0.9093 0.8468 1.0000\n Cs Cs14 1.0000 0.3094 0.4093 0.8468 1.0000\n Cs Cs15 1.0000 0.3094 0.0907 0.1532 1.0000\n Cs Cs16 1.0000 0.3094 0.0907 0.3468 1.0000\n Cs Cs17 1.0000 0.1827 0.7444 0.3373 1.0000\n Cs Cs18 1.0000 0.6906 0.5907 0.3468 1.0000\n Cs Cs19 1.0000 0.7394 0.5856 0.5503 1.0000\n Cs Cs20 1.0000 0.8173 0.2556 0.8373 1.0000\n Cs Cs21 1.0000 0.8173 0.2444 0.1627 1.0000\n Cs Cs22 1.0000 0.2606 0.0856 0.9497 1.0000\n Cs Cs23 1.0000 0.1827 0.7556 0.6627 1.0000\n Cs Cs24 1.0000 0.1827 0.7444 0.1627 1.0000\n Nd Nd1 1.0000 0.2586 0.0822 0.7500 1.0000\n Nd Nd2 1.0000 0.7414 0.5822 0.7500 1.0000\n Nd Nd3 1.0000 0.7879 0.2500 0.0000 1.0000\n Nd Nd4 1.0000 0.2121 0.7500 0.0000 1.0000\n Nd Nd5 1.0000 0.7414 0.9178 0.2500 1.0000\n Nd Nd6 1.0000 0.5240 0.4178 0.2716 1.0000\n Nd Nd7 1.0000 0.7879 0.2500 0.5000 1.0000\n Nd Nd8 1.0000 0.2121 0.7500 0.5000 1.0000\n Cl Cl1 1.0000 0.4575 0.3635 0.3265 1.0000\n Cl Cl2 1.0000 0.0327 0.3200 0.9415 1.0000\n Cl Cl3 1.0000 0.4370 0.8402 0.5587 1.0000\n Cl Cl4 1.0000 0.7769 0.4156 0.4431 1.0000\n Cl Cl5 1.0000 0.7769 0.0844 0.5569 1.0000\n Cl Cl6 1.0000 0.2231 0.5844 0.9431 1.0000\n Cl Cl7 1.0000 0.5630 0.3402 0.9413 1.0000\n Cl Cl8 1.0000 0.4575 0.1365 0.8265 1.0000\n Cl Cl9 1.0000 0.4370 0.6598 0.0587 1.0000\n Cl Cl10 1.0000 0.9485 0.5257 0.8233 1.0000\n Cl Cl11 1.0000 0.5996 0.3985 0.7500 1.0000\n Cl Cl12 1.0000 0.0327 0.3200 0.5585 1.0000\n Cl Cl13 1.0000 0.0327 0.1800 0.0585 1.0000\n Cl Cl14 1.0000 0.2231 0.5844 0.5569 1.0000\n Cl Cl15 1.0000 0.0327 0.1800 0.4415 1.0000\n Cl Cl16 1.0000 0.5630 0.1598 0.0587 1.0000\n Cl Cl17 1.0000 0.5425 0.6365 0.8265 1.0000\n Cl Cl18 1.0000 0.5425 0.8635 0.3265 1.0000\n Cl Cl19 1.0000 0.5630 0.3402 0.5587 1.0000\n Cl Cl20 1.0000 0.1251 0.2687 0.7500 1.0000\n Cl Cl21 1.0000 0.9673 0.6800 0.0585 1.0000\n Cl Cl22 1.0000 0.4370 0.6598 0.4413 1.0000\n Cl Cl23 1.0000 0.7769 0.0844 0.9431 1.0000\n Cl Cl24 1.0000 0.5996 0.1015 0.2500 1.0000\n Cl Cl25 1.0000 0.0515 0.0257 0.6767 1.0000\n Cl Cl26 1.0000 0.5630 0.1598 0.4413 1.0000\n Cl Cl27 1.0000 0.9673 0.6800 0.4415 1.0000\n Cl Cl28 1.0000 0.9485 0.9743 0.3233 1.0000\n Cl Cl29 1.0000 0.2231 0.9156 0.0569 1.0000\n Cl Cl30 1.0000 0.0515 0.4743 0.1767 1.0000\n Cl Cl31 1.0000 0.4004 0.8985 0.7500 1.0000\n Cl Cl32 1.0000 0.9673 0.8200 0.9415 1.0000\n Cl Cl33 1.0000 0.4575 0.3635 0.1735 1.0000\n Cl Cl34 1.0000 0.1251 0.2313 0.2500 1.0000\n Cl Cl35 1.0000 0.9673 0.8200 0.5585 1.0000\n Cl Cl36 1.0000 0.0515 0.4743 0.3233 1.0000\n Cl Cl37 1.0000 0.9485 0.5257 0.6767 1.0000\n Cl Cl38 1.0000 0.7769 0.4156 0.0569 1.0000\n Cl Cl39 1.0000 0.8749 0.7313 0.2500 1.0000\n Cl Cl40 1.0000 0.4575 0.1365 0.6735 1.0000\n Cl Cl41 1.0000 0.8749 0.7687 0.7500 1.0000\n Cl Cl42 1.0000 0.2231 0.9156 0.4431 1.0000\n Cl Cl43 1.0000 0.5425 0.8635 0.1735 1.0000\n Cl Cl44 1.0000 0.0515 0.0257 0.8233 1.0000\n Cl Cl45 1.0000 0.4370 0.8402 0.9413 1.0000\n Cl Cl46 1.0000 0.4004 0.6015 0.2500 1.0000\n Cl Cl47 1.0000 0.9485 0.9743 0.1767 1.0000\n Cl Cl48 1.0000 0.5425 0.6365 0.6735 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fdc9a03f-e080-49a4-85ea-78f32697502a", "mp_id": "mp-582587", "action_prompt": "Rotate all surrounding atoms within 2.6455 angstrom of the center atom at index 70 by 291.1919 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SbH6C2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbH6C2I\n_chemical_formula_sum 'Sb8 H48 C16 I8'\n_cell_volume 1372.7562\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.2059 0.8676 0.6757 1\n Sb Sb1 1 0.7941 0.3676 0.8243 1\n Sb Sb2 1 0.2059 0.6324 0.1757 1\n Sb Sb3 1 0.2941 0.3676 0.6757 1\n Sb Sb4 1 0.2941 0.1324 0.1757 1\n Sb Sb5 1 0.7059 0.6324 0.3243 1\n Sb Sb6 1 0.7941 0.1324 0.3243 1\n Sb Sb7 1 0.7059 0.8676 0.8243 1\n H H8 1 0.9991 0.6537 0.4248 1\n H H9 1 0.5148 0.6505 0.4606 1\n H H10 1 0.5264 0.9853 0.6263 1\n H H11 1 0.0878 0.7029 0.5717 1\n H H12 1 0.6180 0.2728 0.6124 1\n H H13 1 0.4991 0.8463 0.5753 1\n H H14 1 0.0264 0.5147 0.3737 1\n H H15 1 0.1180 0.2272 0.3876 1\n H H16 1 0.4991 0.6537 0.0752 1\n H H17 1 0.9852 0.1505 0.4606 1\n H H18 1 0.6180 0.2272 0.1124 1\n H H19 1 0.0148 0.6505 0.0394 1\n H H20 1 0.4122 0.2029 0.5717 1\n H H21 1 0.1180 0.2728 0.8876 1\n H H22 1 0.9736 0.4853 0.6263 1\n H H23 1 0.8820 0.7728 0.6124 1\n H H24 1 0.8585 0.5253 0.4509 1\n H H25 1 0.1415 0.0253 0.0491 1\n H H26 1 0.6415 0.0253 0.4509 1\n H H27 1 0.4736 0.4853 0.8737 1\n H H28 1 0.5878 0.7029 0.9283 1\n H H29 1 0.8820 0.7272 0.1124 1\n H H30 1 0.0878 0.7971 0.0717 1\n H H31 1 0.9122 0.2971 0.4283 1\n H H32 1 0.9852 0.3495 0.9606 1\n H H33 1 0.9736 0.0147 0.1263 1\n H H34 1 0.5878 0.7971 0.4283 1\n H H35 1 0.0009 0.3463 0.5753 1\n H H36 1 0.4122 0.2971 0.0717 1\n H H37 1 0.4852 0.3495 0.5394 1\n H H38 1 0.0009 0.1537 0.0752 1\n H H39 1 0.4852 0.1505 0.0394 1\n H H40 1 0.9991 0.8463 0.9247 1\n H H41 1 0.9122 0.2029 0.9283 1\n H H42 1 0.3585 0.5253 0.0491 1\n H H43 1 0.0264 0.9853 0.8737 1\n H H44 1 0.0148 0.8495 0.5394 1\n H H45 1 0.1415 0.4747 0.5491 1\n H H46 1 0.5009 0.1537 0.4248 1\n H H47 1 0.4736 0.0147 0.3737 1\n H H48 1 0.5264 0.5147 0.1263 1\n H H49 1 0.5148 0.8495 0.9606 1\n H H50 1 0.3820 0.7728 0.8876 1\n H H51 1 0.8585 0.9747 0.9509 1\n H H52 1 0.6415 0.4747 0.9509 1\n H H53 1 0.5009 0.3463 0.9247 1\n H H54 1 0.3820 0.7272 0.3876 1\n H H55 1 0.3585 0.9747 0.5491 1\n C C56 1 0.4763 0.2110 0.0884 1\n C C57 1 0.9254 0.9267 0.9036 1\n C C58 1 0.5237 0.7110 0.4116 1\n C C59 1 0.0746 0.4267 0.5964 1\n C C60 1 0.0746 0.0733 0.0964 1\n C C61 1 0.4763 0.2890 0.5884 1\n C C62 1 0.0237 0.7110 0.0884 1\n C C63 1 0.4254 0.9267 0.5964 1\n C C64 1 0.5237 0.7890 0.9116 1\n C C65 1 0.0237 0.7890 0.5884 1\n C C66 1 0.4254 0.5733 0.0964 1\n C C67 1 0.9763 0.2110 0.4116 1\n C C68 1 0.5746 0.4267 0.9036 1\n C C69 1 0.9254 0.5733 0.4036 1\n C C70 1 0.9763 0.2890 0.9116 1\n C C71 1 0.5746 0.0733 0.4036 1\n I I72 1 0.5099 0.0937 0.8305 1\n I I73 1 0.4901 0.5937 0.6695 1\n I I74 1 0.0099 0.4063 0.1695 1\n I I75 1 0.5099 0.4063 0.3305 1\n I I76 1 0.4901 0.9063 0.1695 1\n I I77 1 0.9901 0.5937 0.8305 1\n I I78 1 0.9901 0.9063 0.3305 1\n I I79 1 0.0099 0.0937 0.6695 1\n", "output": "data_image0\n_chemical_formula_structural Sb8H48C16I8\n_chemical_formula_sum \"Sb8 H48 C16 I8\"\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.2059 0.8676 0.6757 1.0000\n Sb Sb2 1.0000 0.0262 0.4250 0.8243 1.0000\n Sb Sb3 1.0000 0.2059 0.6324 0.1757 1.0000\n Sb Sb4 1.0000 0.2941 0.3676 0.6757 1.0000\n Sb Sb5 1.0000 0.2941 0.1324 0.1757 1.0000\n Sb Sb6 1.0000 0.7059 0.6324 0.3243 1.0000\n Sb Sb7 1.0000 0.7941 0.1324 0.3243 1.0000\n Sb Sb8 1.0000 0.7059 0.8676 0.8243 1.0000\n H H1 1.0000 0.9991 0.6537 0.4248 1.0000\n H H2 1.0000 0.5148 0.6505 0.4606 1.0000\n H H3 1.0000 0.5264 0.9853 0.6263 1.0000\n H H4 1.0000 0.0878 0.7029 0.5717 1.0000\n H H5 1.0000 0.6180 0.2728 0.6124 1.0000\n H H6 1.0000 0.4991 0.8463 0.5753 1.0000\n H H7 1.0000 0.0264 0.5147 0.3737 1.0000\n H H8 1.0000 0.1180 0.2272 0.3876 1.0000\n H H9 1.0000 0.4991 0.6537 0.0752 1.0000\n H H10 1.0000 0.9852 0.1505 0.4606 1.0000\n H H11 1.0000 0.6180 0.2272 0.1124 1.0000\n H H12 1.0000 0.0148 0.6505 0.0394 1.0000\n H H13 1.0000 0.4122 0.2029 0.5717 1.0000\n H H14 1.0000 0.6422 0.7897 0.8876 1.0000\n H H15 1.0000 0.9736 0.4853 0.6263 1.0000\n H H16 1.0000 0.8820 0.7728 0.6124 1.0000\n H H17 1.0000 0.8585 0.5253 0.4509 1.0000\n H H18 1.0000 0.1415 0.0253 0.0491 1.0000\n H H19 1.0000 0.6415 0.0253 0.4509 1.0000\n H H20 1.0000 0.4736 0.4853 0.8737 1.0000\n H H21 1.0000 0.5878 0.7029 0.9283 1.0000\n H H22 1.0000 0.8820 0.7272 0.1124 1.0000\n H H23 1.0000 0.0878 0.7971 0.0717 1.0000\n H H24 1.0000 0.9122 0.2971 0.4283 1.0000\n H H25 1.0000 0.0686 0.3056 0.9606 1.0000\n H H26 1.0000 0.9736 0.0147 0.1263 1.0000\n H H27 1.0000 0.5878 0.7971 0.4283 1.0000\n H H28 1.0000 0.0009 0.3463 0.5753 1.0000\n H H29 1.0000 0.4122 0.2971 0.0717 1.0000\n H H30 1.0000 0.4852 0.3495 0.5394 1.0000\n H H31 1.0000 0.0009 0.1537 0.0752 1.0000\n H H32 1.0000 0.4852 0.1505 0.0394 1.0000\n H H33 1.0000 0.9991 0.8463 0.9247 1.0000\n H H34 1.0000 0.8262 0.2957 0.9283 1.0000\n H H35 1.0000 0.3585 0.5253 0.0491 1.0000\n H H36 1.0000 0.0264 0.9853 0.8737 1.0000\n H H37 1.0000 0.0148 0.8495 0.5394 1.0000\n H H38 1.0000 0.1415 0.4747 0.5491 1.0000\n H H39 1.0000 0.5009 0.1537 0.4248 1.0000\n H H40 1.0000 0.4736 0.0147 0.3737 1.0000\n H H41 1.0000 0.5264 0.5147 0.1263 1.0000\n H H42 1.0000 0.5148 0.8495 0.9606 1.0000\n H H43 1.0000 0.3820 0.7728 0.8876 1.0000\n H H44 1.0000 0.8585 0.9747 0.9509 1.0000\n H H45 1.0000 0.6415 0.4747 0.9509 1.0000\n H H46 1.0000 0.5009 0.3463 0.9247 1.0000\n H H47 1.0000 0.3820 0.7272 0.3876 1.0000\n H H48 1.0000 0.3585 0.9747 0.5491 1.0000\n C C1 1.0000 0.4763 0.2110 0.0884 1.0000\n C C2 1.0000 0.9254 0.9267 0.9036 1.0000\n C C3 1.0000 0.5237 0.7110 0.4116 1.0000\n C C4 1.0000 0.0746 0.4267 0.5964 1.0000\n C C5 1.0000 0.0746 0.0733 0.0964 1.0000\n C C6 1.0000 0.4763 0.2890 0.5884 1.0000\n C C7 1.0000 0.0237 0.7110 0.0884 1.0000\n C C8 1.0000 0.4254 0.9267 0.5964 1.0000\n C C9 1.0000 0.5237 0.7890 0.9116 1.0000\n C C10 1.0000 0.0237 0.7890 0.5884 1.0000\n C C11 1.0000 0.4254 0.5733 0.0964 1.0000\n C C12 1.0000 0.9763 0.2110 0.4116 1.0000\n C C13 1.0000 0.5746 0.4267 0.9036 1.0000\n C C14 1.0000 0.9254 0.5733 0.4036 1.0000\n C C15 1.0000 0.9763 0.2890 0.9116 1.0000\n C C16 1.0000 0.5746 0.0733 0.4036 1.0000\n I I1 1.0000 0.5099 0.0937 0.8305 1.0000\n I I2 1.0000 0.4901 0.5937 0.6695 1.0000\n I I3 1.0000 0.0099 0.4063 0.1695 1.0000\n I I4 1.0000 0.5099 0.4063 0.3305 1.0000\n I I5 1.0000 0.4901 0.9063 0.1695 1.0000\n I I6 1.0000 0.9901 0.5937 0.8305 1.0000\n I I7 1.0000 0.9901 0.9063 0.3305 1.0000\n I I8 1.0000 0.0099 0.0937 0.6695 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0661df3a-86e9-4f34-bb10-c6d9927a7085", "mp_id": "mp-603694", "action_prompt": "Rotate all surrounding atoms within 1.9400 angstrom of the center atom at index 3 by 75.9659 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3N4\n_chemical_formula_sum 'Si12 N16'\n_cell_volume 290.1240\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0978 0.5836 0.1673 1\n Si Si1 1 0.4858 0.9022 0.1673 1\n Si Si2 1 0.9102 0.1649 0.9562 1\n Si Si3 1 0.5836 0.0978 0.6673 1\n Si Si4 1 0.0898 0.2548 0.4562 1\n Si Si5 1 0.1649 0.9102 0.4562 1\n Si Si6 1 0.4164 0.5142 0.1673 1\n Si Si7 1 0.7452 0.8351 0.4562 1\n Si Si8 1 0.9022 0.4858 0.6673 1\n Si Si9 1 0.5142 0.4164 0.6673 1\n Si Si10 1 0.8351 0.7452 0.9562 1\n Si Si11 1 0.2548 0.0898 0.9562 1\n N N12 1 0.3502 0.3698 0.4278 1\n N N13 1 0.0195 0.6498 0.4278 1\n N N14 1 0.3698 0.3502 0.9278 1\n N N15 1 0.6302 0.9805 0.4278 1\n N N16 1 0.0000 0.0000 0.9570 1\n N N17 1 0.9727 0.3035 0.6918 1\n N N18 1 0.0000 0.0000 0.4570 1\n N N19 1 0.6667 0.3333 0.1093 1\n N N20 1 0.6692 0.6965 0.1918 1\n N N21 1 0.6498 0.0195 0.9278 1\n N N22 1 0.9805 0.6302 0.9278 1\n N N23 1 0.3333 0.6667 0.6093 1\n N N24 1 0.0273 0.3308 0.1918 1\n N N25 1 0.3308 0.0273 0.6918 1\n N N26 1 0.6965 0.6692 0.6918 1\n N N27 1 0.3035 0.9727 0.1918 1\n", "output": "data_image0\n_chemical_formula_structural Si12N16\n_chemical_formula_sum \"Si12 N16\"\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0978 0.5836 0.1673 1.0000\n Si Si2 1.0000 0.4858 0.9022 0.1673 1.0000\n Si Si3 1.0000 0.9102 0.1649 0.9562 1.0000\n Si Si4 1.0000 0.5836 0.0978 0.6673 1.0000\n Si Si5 1.0000 0.0898 0.2548 0.4562 1.0000\n Si Si6 1.0000 0.1649 0.9102 0.4562 1.0000\n Si Si7 1.0000 0.4164 0.5142 0.1673 1.0000\n Si Si8 1.0000 0.7452 0.8351 0.4562 1.0000\n Si Si9 1.0000 0.9022 0.4858 0.6673 1.0000\n Si Si10 1.0000 0.5142 0.4164 0.6673 1.0000\n Si Si11 1.0000 0.8351 0.7452 0.9562 1.0000\n Si Si12 1.0000 0.2548 0.0898 0.9562 1.0000\n N N1 1.0000 0.3502 0.3698 0.4278 1.0000\n N N2 1.0000 0.0195 0.6498 0.4278 1.0000\n N N3 1.0000 0.3698 0.3502 0.9278 1.0000\n N N4 1.0000 0.5576 0.7540 0.4278 1.0000\n N N5 1.0000 0.0000 0.0000 0.9570 1.0000\n N N6 1.0000 0.9727 0.3035 0.6918 1.0000\n N N7 1.0000 0.0000 0.0000 0.4570 1.0000\n N N8 1.0000 0.6667 0.3333 0.1093 1.0000\n N N9 1.0000 0.6692 0.6965 0.1918 1.0000\n N N10 1.0000 0.4749 0.9608 0.9278 1.0000\n N N11 1.0000 0.9805 0.6302 0.9278 1.0000\n N N12 1.0000 0.3333 0.6667 0.6093 1.0000\n N N13 1.0000 0.0273 0.3308 0.1918 1.0000\n N N14 1.0000 0.5849 0.3244 0.6918 1.0000\n N N15 1.0000 0.6965 0.6692 0.6918 1.0000\n N N16 1.0000 0.3035 0.9727 0.1918 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "30076c97-727c-4d6d-af47-1f9e4938cdc1", "mp_id": "mp-607525", "action_prompt": "Rotate all surrounding atoms within 3.5324 angstrom of the center atom at index 22 by 66.1570 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba11(Cd4Bi7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba11(Cd4Bi7)2\n_chemical_formula_sum 'Ba11 Cd8 Bi14'\n_cell_volume 1243.5175\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7497 0.4948 0.7037 1\n Ba Ba1 1 0.3815 0.7647 0.8400 1\n Ba Ba2 1 0.1469 0.2893 0.5345 1\n Ba Ba3 1 0.6530 0.3100 0.9002 1\n Ba Ba4 1 0.9941 0.9825 0.6342 1\n Ba Ba5 1 0.5000 0.0000 0.0000 1\n Ba Ba6 1 0.2503 0.5052 0.2963 1\n Ba Ba7 1 0.3470 0.6900 0.0998 1\n Ba Ba8 1 0.8531 0.7107 0.4655 1\n Ba Ba9 1 0.6185 0.2353 0.1600 1\n Ba Ba10 1 0.0059 0.0175 0.3658 1\n Cd Cd11 1 0.8047 0.5973 0.9590 1\n Cd Cd12 1 0.3689 0.7454 0.6117 1\n Cd Cd13 1 0.1953 0.4027 0.0410 1\n Cd Cd14 1 0.5999 0.1886 0.6849 1\n Cd Cd15 1 0.6311 0.2546 0.3883 1\n Cd Cd16 1 0.9436 0.8783 0.1585 1\n Cd Cd17 1 0.0564 0.1217 0.8415 1\n Cd Cd18 1 0.4001 0.8114 0.3151 1\n Bi Bi19 1 0.5606 0.1145 0.5177 1\n Bi Bi20 1 0.9099 0.8128 0.9875 1\n Bi Bi21 1 0.1534 0.2987 0.7385 1\n Bi Bi22 1 0.0901 0.1872 0.0125 1\n Bi Bi23 1 0.8466 0.7013 0.2615 1\n Bi Bi24 1 0.8670 0.7403 0.6989 1\n Bi Bi25 1 0.2631 0.5151 0.8830 1\n Bi Bi26 1 0.4394 0.8855 0.4823 1\n Bi Bi27 1 0.7290 0.4577 0.4608 1\n Bi Bi28 1 0.4936 0.9804 0.2091 1\n Bi Bi29 1 0.2710 0.5423 0.5392 1\n Bi Bi30 1 0.1330 0.2597 0.3011 1\n Bi Bi31 1 0.5064 0.0196 0.7909 1\n Bi Bi32 1 0.7369 0.4849 0.1170 1\n", "output": "data_image0\n_chemical_formula_structural Ba11Cd8Bi14\n_chemical_formula_sum \"Ba11 Cd8 Bi14\"\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7497 0.4948 0.7037 1.0000\n Ba Ba2 1.0000 0.3815 0.7647 0.8400 1.0000\n Ba Ba3 1.0000 0.1469 0.2893 0.5345 1.0000\n Ba Ba4 1.0000 0.6530 0.3100 0.9002 1.0000\n Ba Ba5 1.0000 0.9941 0.9825 0.6342 1.0000\n Ba Ba6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ba Ba7 1.0000 0.2503 0.5052 0.2963 1.0000\n Ba Ba8 1.0000 0.3470 0.6900 0.0998 1.0000\n Ba Ba9 1.0000 0.8531 0.7107 0.4655 1.0000\n Ba Ba10 1.0000 0.6185 0.2353 0.1600 1.0000\n Ba Ba11 1.0000 0.0059 0.0175 0.3658 1.0000\n Cd Cd1 1.0000 0.8047 0.5973 0.9590 1.0000\n Cd Cd2 1.0000 0.3689 0.7454 0.6117 1.0000\n Cd Cd3 1.0000 0.1446 0.3005 0.8597 1.0000\n Cd Cd4 1.0000 0.5999 0.1886 0.6849 1.0000\n Cd Cd5 1.0000 0.6311 0.2546 0.3883 1.0000\n Cd Cd6 1.0000 0.9436 0.8783 0.1585 1.0000\n Cd Cd7 1.0000 0.5264 0.0690 0.4170 1.0000\n Cd Cd8 1.0000 0.4001 0.8114 0.3151 1.0000\n Bi Bi1 1.0000 0.5606 0.1145 0.5177 1.0000\n Bi Bi2 1.0000 0.9099 0.8128 0.9875 1.0000\n Bi Bi3 1.0000 0.1534 0.2987 0.7385 1.0000\n Bi Bi4 1.0000 0.0901 0.1872 0.0125 1.0000\n Bi Bi5 1.0000 0.8466 0.7013 0.2615 1.0000\n Bi Bi6 1.0000 0.8670 0.7403 0.6989 1.0000\n Bi Bi7 1.0000 0.2631 0.5151 0.8830 1.0000\n Bi Bi8 1.0000 0.4394 0.8855 0.4823 1.0000\n Bi Bi9 1.0000 0.7290 0.4577 0.4608 1.0000\n Bi Bi10 1.0000 0.4936 0.9804 0.2091 1.0000\n Bi Bi11 1.0000 0.2710 0.5423 0.5392 1.0000\n Bi Bi12 1.0000 0.1330 0.2597 0.3011 1.0000\n Bi Bi13 1.0000 0.5064 0.0196 0.7909 1.0000\n Bi Bi14 1.0000 0.7369 0.4849 0.1170 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f97c0b70-f731-4715-88f4-1243b599f713", "mp_id": "mp-608206", "action_prompt": "Rotate all surrounding atoms within 2.6286 angstrom of the center atom at index 15 by 55.1056 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsC2I3N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsC2I3N2\n_chemical_formula_sum 'Cs2 C4 I6 N4'\n_cell_volume 521.0399\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.3180 0.5000 0.0000 1\n Cs Cs1 1 0.6820 0.0000 0.5000 1\n C C2 1 0.2191 0.0000 0.2883 1\n C C3 1 0.7809 0.5000 0.2117 1\n C C4 1 0.7809 0.5000 0.7883 1\n C C5 1 0.2191 0.0000 0.7117 1\n I I6 1 0.4067 0.0000 0.8248 1\n I I7 1 0.7472 0.0000 0.0000 1\n I I8 1 0.4067 0.0000 0.1752 1\n I I9 1 0.2528 0.5000 0.5000 1\n I I10 1 0.5933 0.5000 0.6752 1\n I I11 1 0.5933 0.5000 0.3248 1\n N N12 1 0.8728 0.5000 0.8541 1\n N N13 1 0.8728 0.5000 0.1459 1\n N N14 1 0.1272 0.0000 0.6459 1\n N N15 1 0.1272 0.0000 0.3541 1\n", "output": "data_image0\n_chemical_formula_structural Cs2C4I6N4\n_chemical_formula_sum \"Cs2 C4 I6 N4\"\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.3180 0.5000 0.0000 1.0000\n Cs Cs2 1.0000 0.6820 0.0000 0.5000 1.0000\n C C1 1.0000 0.9863 0.0000 0.2954 1.0000\n C C2 1.0000 0.7809 0.5000 0.2117 1.0000\n C C3 1.0000 0.7809 0.5000 0.7883 1.0000\n C C4 1.0000 0.2191 0.0000 0.7117 1.0000\n I I1 1.0000 0.4067 0.0000 0.8248 1.0000\n I I2 1.0000 0.7472 0.0000 0.0000 1.0000\n I I3 1.0000 0.4067 0.0000 0.1752 1.0000\n I I4 1.0000 0.2528 0.5000 0.5000 1.0000\n I I5 1.0000 0.5933 0.5000 0.6752 1.0000\n I I6 1.0000 0.5933 0.5000 0.3248 1.0000\n N N1 1.0000 0.8728 0.5000 0.8541 1.0000\n N N2 1.0000 0.8728 0.5000 0.1459 1.0000\n N N3 1.0000 0.1272 0.0000 0.6459 1.0000\n N N4 1.0000 0.1272 0.0000 0.3541 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a6e40bf7-468e-41f3-837d-6327ed386d52", "mp_id": "mp-6112", "action_prompt": "Rotate all surrounding atoms within 3.9237 angstrom of the center atom at index 8 by 143.8806 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K6Na3GaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6Na3GaSb4\n_chemical_formula_sum 'K12 Na6 Ga2 Sb8'\n_cell_volume 972.5472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4141 0.2070 0.4595 1\n K K1 1 0.7930 0.5859 0.0405 1\n K K2 1 0.2070 0.4141 0.5405 1\n K K3 1 0.5859 0.7930 0.9595 1\n K K4 1 0.2070 0.4141 0.9595 1\n K K5 1 0.2070 0.7930 0.9595 1\n K K6 1 0.7930 0.5859 0.4595 1\n K K7 1 0.2070 0.7930 0.5405 1\n K K8 1 0.7930 0.2070 0.0405 1\n K K9 1 0.5859 0.7930 0.5405 1\n K K10 1 0.4141 0.2070 0.0405 1\n K K11 1 0.7930 0.2070 0.4595 1\n Na Na12 1 0.2304 0.1152 0.7500 1\n Na Na13 1 0.8848 0.7696 0.7500 1\n Na Na14 1 0.1152 0.8848 0.2500 1\n Na Na15 1 0.7696 0.8848 0.2500 1\n Na Na16 1 0.8848 0.1152 0.7500 1\n Na Na17 1 0.1152 0.2304 0.2500 1\n Ga Ga18 1 0.3333 0.6667 0.2500 1\n Ga Ga19 1 0.6667 0.3333 0.7500 1\n Sb Sb20 1 0.4815 0.9631 0.2500 1\n Sb Sb21 1 0.5185 0.4815 0.7500 1\n Sb Sb22 1 0.9631 0.4815 0.7500 1\n Sb Sb23 1 0.0369 0.5185 0.2500 1\n Sb Sb24 1 0.4815 0.5185 0.2500 1\n Sb Sb25 1 0.5185 0.0369 0.7500 1\n Sb Sb26 1 0.0000 0.0000 0.0000 1\n Sb Sb27 1 0.0000 0.0000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural K12Na6Ga2Sb8\n_chemical_formula_sum \"K12 Na6 Ga2 Sb8\"\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4141 0.2070 0.4595 1.0000\n K K2 1.0000 0.1355 0.5859 0.1490 1.0000\n K K3 1.0000 0.2070 0.4141 0.5405 1.0000\n K K4 1.0000 0.0478 0.7930 0.5844 1.0000\n K K5 1.0000 0.0114 0.4141 0.6928 1.0000\n K K6 1.0000 0.2070 0.7930 0.9595 1.0000\n K K7 1.0000 0.7930 0.5859 0.4595 1.0000\n K K8 1.0000 0.2070 0.7930 0.5405 1.0000\n K K9 1.0000 0.7930 0.2070 0.0405 1.0000\n K K10 1.0000 0.5859 0.7930 0.5405 1.0000\n K K11 1.0000 0.0991 0.2070 0.2574 1.0000\n K K12 1.0000 0.7930 0.2070 0.4595 1.0000\n Na Na1 1.0000 0.2304 0.1152 0.7500 1.0000\n Na Na2 1.0000 0.8848 0.7696 0.7500 1.0000\n Na Na3 1.0000 0.1152 0.8848 0.2500 1.0000\n Na Na4 1.0000 0.5517 0.8848 0.0787 1.0000\n Na Na5 1.0000 0.0666 0.1152 0.3886 1.0000\n Na Na6 1.0000 0.4888 0.2304 0.2659 1.0000\n Ga Ga1 1.0000 0.3333 0.6667 0.2500 1.0000\n Ga Ga2 1.0000 0.4399 0.3333 0.5759 1.0000\n Sb Sb1 1.0000 0.8551 0.9631 0.2659 1.0000\n Sb Sb2 1.0000 0.5185 0.4815 0.7500 1.0000\n Sb Sb3 1.0000 0.9631 0.4815 0.7500 1.0000\n Sb Sb4 1.0000 0.8124 0.5185 0.3931 1.0000\n Sb Sb5 1.0000 0.4815 0.5185 0.2500 1.0000\n Sb Sb6 1.0000 0.5185 0.0369 0.7500 1.0000\n Sb Sb7 1.0000 0.2218 0.0000 0.4678 1.0000\n Sb Sb8 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cf16c617-98af-4c89-a627-ae104ed31e23", "mp_id": "mp-613327", "action_prompt": "Rotate all surrounding atoms within 2.7010 angstrom of the center atom at index 3 by 71.2913 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe(BW)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BW)2\n_chemical_formula_sum 'Fe2 B4 W4'\n_cell_volume 104.7249\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n B B2 1 0.0000 0.8842 0.3842 1\n B B3 1 0.0000 0.3842 0.1158 1\n B B4 1 0.0000 0.1158 0.6158 1\n B B5 1 0.0000 0.6158 0.8842 1\n W W6 1 0.5000 0.1779 0.3221 1\n W W7 1 0.5000 0.6779 0.1779 1\n W W8 1 0.5000 0.3221 0.8221 1\n W W9 1 0.5000 0.8221 0.6779 1\n", "output": "data_image0\n_chemical_formula_structural Fe2B4W4\n_chemical_formula_sum \"Fe2 B4 W4\"\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.1930 0.0000 0.0787 1.0000\n Fe Fe2 1.0000 0.3597 0.5000 0.2390 1.0000\n B B1 1.0000 0.0000 0.8842 0.3842 1.0000\n B B2 1.0000 0.0000 0.3842 0.1158 1.0000\n B B3 1.0000 0.0000 0.1158 0.6158 1.0000\n B B4 1.0000 0.7194 0.6158 0.3623 1.0000\n W W1 1.0000 0.8166 0.1779 0.4511 1.0000\n W W2 1.0000 0.0569 0.6779 0.4049 1.0000\n W W3 1.0000 0.9832 0.3221 0.6115 1.0000\n W W4 1.0000 0.5000 0.8221 0.6779 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cf8af12d-30fc-49f5-bca1-351fda1e61dd", "mp_id": "mp-616210", "action_prompt": "Rotate all surrounding atoms within 3.8204 angstrom of the center atom at index 2 by 58.5072 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr5In11Ni6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr5In11Ni6\n_chemical_formula_sum 'Pr5 In11 Ni6'\n_cell_volume 456.6738\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0375 0.6890 0.0000 1\n Pr Pr1 1 0.3110 0.9625 0.0000 1\n Pr Pr2 1 0.6890 0.0375 0.0000 1\n Pr Pr3 1 0.9625 0.3110 0.0000 1\n Pr Pr4 1 0.5000 0.5000 0.5000 1\n In In5 1 0.3035 0.3035 0.0000 1\n In In6 1 0.6965 0.6965 0.0000 1\n In In7 1 0.7259 0.2741 0.5000 1\n In In8 1 0.8474 0.5373 0.5000 1\n In In9 1 0.1600 0.1600 0.5000 1\n In In10 1 0.8400 0.8400 0.5000 1\n In In11 1 0.1526 0.4627 0.5000 1\n In In12 1 0.2741 0.7259 0.5000 1\n In In13 1 0.5373 0.8474 0.5000 1\n In In14 1 0.0000 0.0000 0.0000 1\n In In15 1 0.4627 0.1526 0.5000 1\n Ni Ni16 1 0.9061 0.0939 0.5000 1\n Ni Ni17 1 0.5563 0.2807 0.0000 1\n Ni Ni18 1 0.4437 0.7193 0.0000 1\n Ni Ni19 1 0.0939 0.9061 0.5000 1\n Ni Ni20 1 0.7193 0.4437 0.0000 1\n Ni Ni21 1 0.2807 0.5563 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Pr5In11Ni6\n_chemical_formula_sum \"Pr5 In11 Ni6\"\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0375 0.6890 0.0000 1.0000\n Pr Pr2 1.0000 0.3110 0.9625 0.0000 1.0000\n Pr Pr3 1.0000 0.6890 0.0375 0.0000 1.0000\n Pr Pr4 1.0000 0.9625 0.3110 0.0000 1.0000\n Pr Pr5 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.3035 0.3035 0.0000 1.0000\n In In2 1.0000 0.6949 0.3817 0.6821 1.0000\n In In3 1.0000 0.7262 0.3429 0.7879 1.0000\n In In4 1.0000 0.8474 0.5373 0.5000 1.0000\n In In5 1.0000 0.1600 0.1600 0.5000 1.0000\n In In6 1.0000 0.8391 0.6385 0.6562 1.0000\n In In7 1.0000 0.1526 0.4627 0.5000 1.0000\n In In8 1.0000 0.2741 0.7259 0.5000 1.0000\n In In9 1.0000 0.5363 0.6424 0.6414 1.0000\n In In10 1.0000 0.0001 0.0179 0.0749 1.0000\n In In11 1.0000 0.4633 0.2794 0.0310 1.0000\n Ni Ni1 1.0000 0.9069 0.2487 0.1484 1.0000\n Ni Ni2 1.0000 0.5557 0.1645 0.5136 1.0000\n Ni Ni3 1.0000 0.4437 0.7193 0.0000 1.0000\n Ni Ni4 1.0000 0.0939 0.9061 0.5000 1.0000\n Ni Ni5 1.0000 0.7193 0.4437 0.0000 1.0000\n Ni Ni6 1.0000 0.2807 0.5563 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "624eab2f-c555-4660-9bc8-1af8df99d0ea", "mp_id": "mp-616407", "action_prompt": "Rotate all surrounding atoms within 2.0330 angstrom of the center atom at index 13 by 45.0274 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_N2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2O3\n_chemical_formula_sum 'N8 O12'\n_cell_volume 302.1206\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.0987 0.6412 0.6260 1\n N N1 1 0.5987 0.8588 0.3740 1\n N N2 1 0.4013 0.3588 0.1260 1\n N N3 1 0.9280 0.9986 0.3440 1\n N N4 1 0.9013 0.1412 0.8740 1\n N N5 1 0.4280 0.5014 0.6560 1\n N N6 1 0.0720 0.4986 0.1560 1\n N N7 1 0.5720 0.0014 0.8440 1\n O O8 1 0.0263 0.7662 0.7193 1\n O O9 1 0.0076 0.0865 0.9914 1\n O O10 1 0.9737 0.2662 0.7807 1\n O O11 1 0.4442 0.3883 0.5569 1\n O O12 1 0.9924 0.5865 0.5086 1\n O O13 1 0.4737 0.2338 0.2193 1\n O O14 1 0.5263 0.7338 0.2807 1\n O O15 1 0.4924 0.9135 0.4914 1\n O O16 1 0.5558 0.8883 0.9431 1\n O O17 1 0.9442 0.1117 0.4431 1\n O O18 1 0.5076 0.4135 0.0086 1\n O O19 1 0.0558 0.6117 0.0569 1\n", "output": "data_image0\n_chemical_formula_structural N8O12\n_chemical_formula_sum \"N8 O12\"\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1.0000 0.0987 0.6412 0.6260 1.0000\n N N2 1.0000 0.5987 0.8588 0.3740 1.0000\n N N3 1.0000 0.3102 0.2818 0.1260 1.0000\n N N4 1.0000 0.9280 0.9986 0.3440 1.0000\n N N5 1.0000 0.9013 0.1412 0.8740 1.0000\n N N6 1.0000 0.4280 0.5014 0.6560 1.0000\n N N7 1.0000 0.0720 0.4986 0.1560 1.0000\n N N8 1.0000 0.5720 0.0014 0.8440 1.0000\n O O1 1.0000 0.0263 0.7662 0.7193 1.0000\n O O2 1.0000 0.0076 0.0865 0.9914 1.0000\n O O3 1.0000 0.9737 0.2662 0.7807 1.0000\n O O4 1.0000 0.4442 0.3883 0.5569 1.0000\n O O5 1.0000 0.9924 0.5865 0.5086 1.0000\n O O6 1.0000 0.4737 0.2338 0.2193 1.0000\n O O7 1.0000 0.5263 0.7338 0.2807 1.0000\n O O8 1.0000 0.4924 0.9135 0.4914 1.0000\n O O9 1.0000 0.5558 0.8883 0.9431 1.0000\n O O10 1.0000 0.9442 0.1117 0.4431 1.0000\n O O11 1.0000 0.5076 0.4135 0.0086 1.0000\n O O12 1.0000 0.0558 0.6117 0.0569 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "72d95fd4-cd16-4944-afb4-066ab61cc512", "mp_id": "mp-621964", "action_prompt": "Rotate all surrounding atoms within 3.4785 angstrom of the center atom at index 16 by 178.7945 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2RbBiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbBiSe3\n_chemical_formula_sum 'K8 Rb4 Bi4 Se12'\n_cell_volume 1027.9189\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1807 0.6807 0.8193 1\n K K1 1 0.6807 0.8193 0.1807 1\n K K2 1 0.8193 0.1807 0.6807 1\n K K3 1 0.3193 0.3193 0.3193 1\n K K4 1 0.6865 0.1865 0.3135 1\n K K5 1 0.1865 0.3135 0.6865 1\n K K6 1 0.3135 0.6865 0.1865 1\n K K7 1 0.8135 0.8135 0.8135 1\n Rb Rb8 1 0.9282 0.4282 0.0718 1\n Rb Rb9 1 0.4282 0.0718 0.9282 1\n Rb Rb10 1 0.0718 0.9282 0.4282 1\n Rb Rb11 1 0.5718 0.5718 0.5718 1\n Bi Bi12 1 0.4681 0.9681 0.5319 1\n Bi Bi13 1 0.9681 0.5319 0.4681 1\n Bi Bi14 1 0.5319 0.4681 0.9681 1\n Bi Bi15 1 0.0319 0.0319 0.0319 1\n Se Se16 1 0.0028 0.7768 0.1058 1\n Se Se17 1 0.8942 0.5028 0.7232 1\n Se Se18 1 0.2768 0.3942 0.9972 1\n Se Se19 1 0.5028 0.7232 0.8942 1\n Se Se20 1 0.3942 0.9972 0.2768 1\n Se Se21 1 0.7768 0.1058 0.0028 1\n Se Se22 1 0.9972 0.2768 0.3942 1\n Se Se23 1 0.1058 0.0028 0.7768 1\n Se Se24 1 0.7232 0.8942 0.5028 1\n Se Se25 1 0.4972 0.2232 0.6058 1\n Se Se26 1 0.6058 0.4972 0.2232 1\n Se Se27 1 0.2232 0.6058 0.4972 1\n", "output": "data_image0\n_chemical_formula_structural K8Rb4Bi4Se12\n_chemical_formula_sum \"K8 Rb4 Bi4 Se12\"\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1807 0.6807 0.8193 1.0000\n K K2 1.0000 0.3258 0.7201 0.1807 1.0000\n K K3 1.0000 0.8193 0.1807 0.6807 1.0000\n K K4 1.0000 0.3193 0.3193 0.3193 1.0000\n K K5 1.0000 0.6865 0.1865 0.3135 1.0000\n K K6 1.0000 0.1865 0.3135 0.6865 1.0000\n K K7 1.0000 0.6902 0.8606 0.1865 1.0000\n K K8 1.0000 0.8135 0.8135 0.8135 1.0000\n Rb Rb1 1.0000 0.9282 0.4282 0.0718 1.0000\n Rb Rb2 1.0000 0.4282 0.0718 0.9282 1.0000\n Rb Rb3 1.0000 0.0718 0.9282 0.4282 1.0000\n Rb Rb4 1.0000 0.5718 0.5718 0.5718 1.0000\n Bi Bi1 1.0000 0.4681 0.9681 0.5319 1.0000\n Bi Bi2 1.0000 0.9681 0.5319 0.4681 1.0000\n Bi Bi3 1.0000 0.5319 0.4681 0.9681 1.0000\n Bi Bi4 1.0000 0.9580 0.5210 0.0319 1.0000\n Se Se1 1.0000 0.0028 0.7768 0.1058 1.0000\n Se Se2 1.0000 0.8942 0.5028 0.7232 1.0000\n Se Se3 1.0000 0.2768 0.3942 0.9972 1.0000\n Se Se4 1.0000 0.5028 0.7232 0.8942 1.0000\n Se Se5 1.0000 0.3942 0.9972 0.2768 1.0000\n Se Se6 1.0000 0.7768 0.1058 0.0028 1.0000\n Se Se7 1.0000 0.9972 0.2768 0.3942 1.0000\n Se Se8 1.0000 0.1058 0.0028 0.7768 1.0000\n Se Se9 1.0000 0.7232 0.8942 0.5028 1.0000\n Se Se10 1.0000 0.4972 0.2232 0.6058 1.0000\n Se Se11 1.0000 0.6058 0.4972 0.2232 1.0000\n Se Se12 1.0000 0.2232 0.6058 0.4972 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "da3e722c-1d22-4793-bc6e-d0393356072a", "mp_id": "mp-6257", "action_prompt": "Rotate all surrounding atoms within 1.9015 angstrom of the center atom at index 14 by 141.6338 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CsNb(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNb(BO3)2\n_chemical_formula_sum 'Cs2 Nb2 B4 O12'\n_cell_volume 309.9473\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.4683 0.5000 0.7252 1\n Cs Cs1 1 0.5317 0.0000 0.2252 1\n Nb Nb2 1 0.1160 0.5000 0.3332 1\n Nb Nb3 1 0.8840 0.0000 0.8332 1\n B B4 1 0.9893 0.6632 0.0451 1\n B B5 1 0.0107 0.8368 0.5451 1\n B B6 1 0.0107 0.1632 0.5451 1\n B B7 1 0.9893 0.3368 0.0451 1\n O O8 1 0.9371 0.8084 0.9677 1\n O O9 1 0.0629 0.6916 0.4677 1\n O O10 1 0.0629 0.3084 0.4677 1\n O O11 1 0.9371 0.1916 0.9677 1\n O O12 1 0.9430 0.8224 0.6796 1\n O O13 1 0.0570 0.6776 0.1796 1\n O O14 1 0.0570 0.3224 0.1796 1\n O O15 1 0.9430 0.1776 0.6796 1\n O O16 1 0.4420 0.0000 0.8336 1\n O O17 1 0.5580 0.5000 0.3336 1\n O O18 1 0.0333 0.0000 0.4796 1\n O O19 1 0.9667 0.5000 0.9796 1\n", "output": "data_image0\n_chemical_formula_structural Cs2Nb2B4O12\n_chemical_formula_sum \"Cs2 Nb2 B4 O12\"\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.4683 0.5000 0.7252 1.0000\n Cs Cs2 1.0000 0.5317 0.0000 0.2252 1.0000\n Nb Nb1 1.0000 0.1160 0.5000 0.3332 1.0000\n Nb Nb2 1.0000 0.8840 0.0000 0.8332 1.0000\n B B1 1.0000 0.9893 0.6632 0.0451 1.0000\n B B2 1.0000 0.0107 0.8368 0.5451 1.0000\n B B3 1.0000 0.0107 0.1632 0.5451 1.0000\n B B4 1.0000 0.9893 0.4190 0.2920 1.0000\n O O1 1.0000 0.9371 0.8084 0.9677 1.0000\n O O2 1.0000 0.0629 0.6916 0.4677 1.0000\n O O3 1.0000 0.0629 0.3084 0.4677 1.0000\n O O4 1.0000 0.9371 0.1916 0.9677 1.0000\n O O5 1.0000 0.9430 0.8224 0.6796 1.0000\n O O6 1.0000 0.0570 0.6776 0.1796 1.0000\n O O7 1.0000 0.0570 0.3224 0.1796 1.0000\n O O8 1.0000 0.9430 0.1776 0.6796 1.0000\n O O9 1.0000 0.4420 0.0000 0.8336 1.0000\n O O10 1.0000 0.5580 0.5000 0.3336 1.0000\n O O11 1.0000 0.0333 0.0000 0.4796 1.0000\n O O12 1.0000 0.9667 0.5000 0.9796 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "32a30fd5-c940-4b3d-b7d3-4b7d3157cdd2", "mp_id": "mp-625744", "action_prompt": "Rotate all surrounding atoms within 3.2710 angstrom of the center atom at index 6 by 111.7878 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MoH4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoH4O5\n_chemical_formula_sum 'Mo2 H8 O10'\n_cell_volume 225.2204\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.6966 0.5600 0.4850 1\n Mo Mo1 1 0.1966 0.4400 0.5150 1\n H H2 1 0.0542 0.1268 0.0520 1\n H H3 1 0.5542 0.8732 0.9480 1\n H H4 1 0.7240 0.1035 0.3023 1\n H H5 1 0.2240 0.8965 0.6977 1\n H H6 1 0.9272 0.8547 0.0577 1\n H H7 1 0.8350 0.3010 0.8510 1\n H H8 1 0.4272 0.1453 0.9423 1\n H H9 1 0.3350 0.6990 0.1490 1\n O O10 1 0.9867 0.4935 0.5135 1\n O O11 1 0.4867 0.5065 0.4865 1\n O O12 1 0.9723 0.0454 0.9684 1\n O O13 1 0.4723 0.9546 0.0316 1\n O O14 1 0.7176 0.0230 0.4563 1\n O O15 1 0.2176 0.9770 0.5437 1\n O O16 1 0.7586 0.5637 0.2226 1\n O O17 1 0.7385 0.4193 0.7773 1\n O O18 1 0.2586 0.4363 0.7774 1\n O O19 1 0.2385 0.5807 0.2227 1\n", "output": "data_image0\n_chemical_formula_structural Mo2H8O10\n_chemical_formula_sum \"Mo2 H8 O10\"\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.6966 0.5600 0.4850 1.0000\n Mo Mo2 1.0000 0.1966 0.4400 0.5150 1.0000\n H H1 1.0000 0.0542 0.2688 0.5980 1.0000\n H H2 1.0000 0.5542 0.5825 0.9049 1.0000\n H H3 1.0000 0.7240 0.9269 0.5370 1.0000\n H H4 1.0000 0.2240 0.8965 0.6977 1.0000\n H H5 1.0000 0.9272 0.8547 0.0577 1.0000\n H H6 1.0000 0.8350 0.0391 0.5607 1.0000\n H H7 1.0000 0.4272 0.1453 0.9423 1.0000\n H H8 1.0000 0.3350 0.6990 0.1490 1.0000\n O O1 1.0000 0.9867 0.4101 0.7448 1.0000\n O O2 1.0000 0.4867 0.5065 0.4865 1.0000\n O O3 1.0000 0.9723 0.0152 0.3773 1.0000\n O O4 1.0000 0.4723 0.9546 0.0316 1.0000\n O O5 1.0000 0.7176 0.0230 0.4563 1.0000\n O O6 1.0000 0.2176 0.9770 0.5437 1.0000\n O O7 1.0000 0.7586 0.7833 0.8430 1.0000\n O O8 1.0000 0.7385 0.0776 0.6492 1.0000\n O O9 1.0000 0.2586 0.4363 0.7774 1.0000\n O O10 1.0000 0.2385 0.7737 0.8537 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "332f17dd-6683-4a28-897b-3f8800b40e8e", "mp_id": "mp-626565", "action_prompt": "Rotate all surrounding atoms within 3.9318 angstrom of the center atom at index 3 by 117.1381 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti3H2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3H2O7\n_chemical_formula_sum 'Ti6 H4 O14'\n_cell_volume 670.0808\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2353 0.2345 0.7691 1\n Ti Ti1 1 0.7655 0.7647 0.2309 1\n Ti Ti2 1 0.2173 0.2204 0.4674 1\n Ti Ti3 1 0.7796 0.7827 0.5326 1\n Ti Ti4 1 0.1848 0.1883 0.1429 1\n Ti Ti5 1 0.8117 0.8152 0.8571 1\n H H6 1 0.9767 0.3368 0.4022 1\n H H7 1 0.6632 0.0233 0.5978 1\n H H8 1 0.2758 0.2849 0.9570 1\n H H9 1 0.7151 0.7242 0.0430 1\n O O10 1 0.2113 0.2139 0.9451 1\n O O11 1 0.7861 0.7887 0.0549 1\n O O12 1 0.1967 0.2011 0.6505 1\n O O13 1 0.7989 0.8033 0.3495 1\n O O14 1 0.1334 0.2227 0.3639 1\n O O15 1 0.7773 0.8666 0.6361 1\n O O16 1 0.1400 0.1475 0.1265 1\n O O17 1 0.8525 0.8600 0.8735 1\n O O18 1 0.2886 0.2937 0.8561 1\n O O19 1 0.7063 0.7114 0.1439 1\n O O20 1 0.2626 0.2749 0.5517 1\n O O21 1 0.7251 0.7374 0.4483 1\n O O22 1 0.2500 0.2520 0.2609 1\n O O23 1 0.7480 0.7500 0.7391 1\n", "output": "data_image0\n_chemical_formula_structural Ti6H4O14\n_chemical_formula_sum \"Ti6 H4 O14\"\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.6856 0.3485 0.7691 1.0000\n Ti Ti2 1.0000 0.0454 0.5661 0.2309 1.0000\n Ti Ti3 1.0000 0.9528 0.1299 0.4674 1.0000\n Ti Ti4 1.0000 0.7796 0.7827 0.5326 1.0000\n Ti Ti5 1.0000 0.1848 0.1883 0.1429 1.0000\n Ti Ti6 1.0000 0.3552 0.1407 0.8571 1.0000\n H H1 1.0000 0.9767 0.3368 0.4022 1.0000\n H H2 1.0000 0.6452 0.3677 0.5978 1.0000\n H H3 1.0000 0.2758 0.2849 0.9570 1.0000\n H H4 1.0000 0.7151 0.7242 0.0430 1.0000\n O O1 1.0000 0.2113 0.2139 0.9451 1.0000\n O O2 1.0000 0.7861 0.7887 0.0549 1.0000\n O O3 1.0000 0.0634 0.0166 0.6505 1.0000\n O O4 1.0000 0.6695 0.8952 0.3495 1.0000\n O O5 1.0000 0.1334 0.2227 0.3639 1.0000\n O O6 1.0000 0.3810 0.1244 0.6361 1.0000\n O O7 1.0000 0.1400 0.1475 0.1265 1.0000\n O O8 1.0000 0.8525 0.8600 0.8735 1.0000\n O O9 1.0000 0.1373 0.8351 0.8561 1.0000\n O O10 1.0000 0.7063 0.7114 0.1439 1.0000\n O O11 1.0000 0.4641 0.5626 0.5517 1.0000\n O O12 1.0000 0.2717 0.3449 0.4483 1.0000\n O O13 1.0000 0.7404 0.3365 0.2609 1.0000\n O O14 1.0000 0.9916 0.5766 0.7391 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bb8cd2ad-e7e1-449c-98c1-15e6f6d2f732", "mp_id": "mp-630976", "action_prompt": "Rotate all surrounding atoms within 3.4658 angstrom of the center atom at index 13 by 67.9690 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_In3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In3Ir\n_chemical_formula_sum 'In12 Ir4'\n_cell_volume 360.9804\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8502 0.8502 0.2570 1\n In In1 1 0.6498 0.3502 0.7570 1\n In In2 1 0.6498 0.3502 0.2430 1\n In In3 1 0.5000 1.0000 0.0000 1\n In In4 1 0.3502 0.6498 0.2430 1\n In In5 1 0.3502 0.6498 0.7570 1\n In In6 1 -0.0000 0.5000 -0.0000 1\n In In7 1 0.1498 0.1498 0.2570 1\n In In8 1 0.1498 0.1498 0.7430 1\n In In9 1 0.5000 1.0000 0.5000 1\n In In10 1 0.8502 0.8502 0.7430 1\n In In11 1 -0.0000 0.5000 0.5000 1\n Ir Ir12 1 0.6578 0.6578 -0.0000 1\n Ir Ir13 1 0.1578 0.8422 0.5000 1\n Ir Ir14 1 0.8422 0.1578 0.5000 1\n Ir Ir15 1 0.3422 0.3422 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural In12Ir4\n_chemical_formula_sum \"In12 Ir4\"\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8502 0.6129 0.4016 1.0000\n In In2 1.0000 0.6498 0.3502 0.7570 1.0000\n In In3 1.0000 0.6498 0.3502 0.2430 1.0000\n In In4 1.0000 0.5000 1.0000 1e-06 1.0000\n In In5 1.0000 0.3502 0.5243 0.5765 1.0000\n In In6 1.0000 0.3502 0.0157 0.7693 1.0000\n In In7 1.0000 0.0000 0.5000 0.0000 1.0000\n In In8 1.0000 0.1498 0.3501 0.0311 1.0000\n In In9 1.0000 0.1498 0.8148 0.2134 1.0000\n In In10 1.0000 0.5000 0.9014 0.3581 1.0000\n In In11 1.0000 0.8502 0.0775 0.5839 1.0000\n In In12 1.0000 0.0000 0.7138 0.8075 1.0000\n Ir Ir1 1.0000 0.6578 0.6578 0.0000 1.0000\n Ir Ir2 1.0000 0.1578 0.8422 0.5000 1.0000\n Ir Ir3 1.0000 0.8422 0.5855 0.1150 1.0000\n Ir Ir4 1.0000 0.3422 0.3422 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6d7b2d2f-16a5-49d2-a84d-a9f6808c25c4", "mp_id": "mp-637599", "action_prompt": "Rotate all surrounding atoms within 2.9757 angstrom of the center atom at index 4 by 116.4901 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 350.4452\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2493 0.4926 0.2490 1\n Bi Bi1 1 0.5074 0.2493 0.7510 1\n Bi Bi2 1 0.7507 0.5074 0.2490 1\n Bi Bi3 1 0.7493 0.0074 0.2490 1\n Bi Bi4 1 0.2507 0.9926 0.2490 1\n Bi Bi5 1 0.0074 0.2507 0.7510 1\n Bi Bi6 1 0.9926 0.7493 0.7510 1\n Bi Bi7 1 0.4926 0.7507 0.7510 1\n O O8 1 0.2515 0.7515 0.0000 1\n O O9 1 0.2447 0.2553 0.5000 1\n O O10 1 0.7485 0.2485 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.7553 0.7447 0.5000 1\n O O13 1 0.2485 0.2515 0.0000 1\n O O14 1 0.0000 0.0000 0.5000 1\n O O15 1 0.7447 0.2447 0.5000 1\n O O16 1 0.2553 0.7553 0.5000 1\n O O17 1 0.7515 0.7485 0.0000 1\n O O18 1 0.0000 0.5000 0.0000 1\n O O19 1 0.5000 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural Bi8O12\n_chemical_formula_sum \"Bi8 O12\"\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2493 0.4926 0.2490 1.0000\n Bi Bi2 1.0000 0.5074 0.2493 0.7510 1.0000\n Bi Bi3 1.0000 0.7507 0.5074 0.2490 1.0000\n Bi Bi4 1.0000 0.7493 0.0074 0.2490 1.0000\n Bi Bi5 1.0000 0.2507 0.9926 0.2490 1.0000\n Bi Bi6 1.0000 0.0074 0.2507 0.7510 1.0000\n Bi Bi7 1.0000 0.9926 0.7493 0.7510 1.0000\n Bi Bi8 1.0000 0.4926 0.7507 0.7510 1.0000\n O O1 1.0000 0.4661 0.1009 0.0000 1.0000\n O O2 1.0000 0.9132 0.3161 0.5000 1.0000\n O O3 1.0000 0.7485 0.2485 0.0000 1.0000\n O O4 1.0000 0.0278 0.6585 0.0000 1.0000\n O O5 1.0000 0.7553 0.7447 0.5000 1.0000\n O O6 1.0000 0.9149 0.3213 0.0000 1.0000\n O O7 1.0000 0.2509 0.2110 0.5000 1.0000\n O O8 1.0000 0.7447 0.2447 0.5000 1.0000\n O O9 1.0000 0.4610 0.1026 0.5000 1.0000\n O O10 1.0000 0.7515 0.7485 0.0000 1.0000\n O O11 1.0000 0.0000 0.5000 0.0000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "df8f7da9-6d32-4142-9c06-d71b0bee6b7d", "mp_id": "mp-639826", "action_prompt": "Rotate all surrounding atoms within 1.4343 angstrom of the center atom at index 3 by 208.9107 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_C2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2SeN2\n_chemical_formula_sum 'C16 Se8 N16'\n_cell_volume 794.1324\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.7272 0.6930 0.3629 1\n C C1 1 0.4087 0.1074 0.8882 1\n C C2 1 0.2272 0.3070 0.1371 1\n C C3 1 0.2728 0.3070 0.6371 1\n C C4 1 0.7272 0.1930 0.1371 1\n C C5 1 0.5913 0.3926 0.3882 1\n C C6 1 0.9087 0.3926 0.8882 1\n C C7 1 0.0913 0.6074 0.1118 1\n C C8 1 0.4087 0.6074 0.6118 1\n C C9 1 0.0913 0.1074 0.3882 1\n C C10 1 0.9087 0.8926 0.6118 1\n C C11 1 0.7728 0.1930 0.6371 1\n C C12 1 0.2272 0.8070 0.3629 1\n C C13 1 0.5913 0.8926 0.1118 1\n C C14 1 0.7728 0.6930 0.8629 1\n C C15 1 0.2728 0.8070 0.8629 1\n Se Se16 1 0.3347 0.5129 0.1276 1\n Se Se17 1 0.6653 0.4872 0.8724 1\n Se Se18 1 0.1653 0.0129 0.8724 1\n Se Se19 1 0.3347 0.0129 0.3724 1\n Se Se20 1 0.6653 0.9871 0.6276 1\n Se Se21 1 0.8347 0.9871 0.1276 1\n Se Se22 1 0.1653 0.5129 0.6276 1\n Se Se23 1 0.8347 0.4872 0.3724 1\n N N24 1 0.1643 0.1772 0.1399 1\n N N25 1 0.3357 0.1772 0.6399 1\n N N26 1 0.1643 0.6772 0.3601 1\n N N27 1 0.8357 0.8228 0.8601 1\n N N28 1 0.9473 0.1784 0.4003 1\n N N29 1 0.0527 0.8216 0.5997 1\n N N30 1 0.5527 0.1784 0.9003 1\n N N31 1 0.8357 0.3228 0.6399 1\n N N32 1 0.5527 0.6784 0.5997 1\n N N33 1 0.6643 0.8228 0.3601 1\n N N34 1 0.0527 0.3216 0.9003 1\n N N35 1 0.4473 0.8216 0.0997 1\n N N36 1 0.6643 0.3228 0.1399 1\n N N37 1 0.3357 0.6772 0.8601 1\n N N38 1 0.4473 0.3216 0.4003 1\n N N39 1 0.9473 0.6784 0.0997 1\n", "output": "data_image0\n_chemical_formula_structural C16Se8N16\n_chemical_formula_sum \"C16 Se8 N16\"\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.7272 0.6930 0.3629 1.0000\n C C2 1.0000 0.4087 0.1074 0.8882 1.0000\n C C3 1.0000 0.2272 0.3070 0.1371 1.0000\n C C4 1.0000 0.2728 0.3070 0.6371 1.0000\n C C5 1.0000 0.7272 0.1930 0.1371 1.0000\n C C6 1.0000 0.5913 0.3926 0.3882 1.0000\n C C7 1.0000 0.9087 0.3926 0.8882 1.0000\n C C8 1.0000 0.0913 0.6074 0.1118 1.0000\n C C9 1.0000 0.4087 0.6074 0.6118 1.0000\n C C10 1.0000 0.0913 0.1074 0.3882 1.0000\n C C11 1.0000 0.9087 0.8926 0.6118 1.0000\n C C12 1.0000 0.7728 0.1930 0.6371 1.0000\n C C13 1.0000 0.2272 0.8070 0.3629 1.0000\n C C14 1.0000 0.5913 0.8926 0.1118 1.0000\n C C15 1.0000 0.7728 0.6930 0.8629 1.0000\n C C16 1.0000 0.2728 0.8070 0.8629 1.0000\n Se Se1 1.0000 0.3347 0.5128 0.1276 1.0000\n Se Se2 1.0000 0.6653 0.4871 0.8724 1.0000\n Se Se3 1.0000 0.1653 0.0128 0.8724 1.0000\n Se Se4 1.0000 0.3347 0.0128 0.3724 1.0000\n Se Se5 1.0000 0.6653 0.9871 0.6276 1.0000\n Se Se6 1.0000 0.8347 0.9871 0.1276 1.0000\n Se Se7 1.0000 0.1653 0.5128 0.6276 1.0000\n Se Se8 1.0000 0.8347 0.4871 0.3724 1.0000\n N N1 1.0000 0.1643 0.1772 0.1399 1.0000\n N N2 1.0000 0.3357 0.4184 0.5966 1.0000\n N N3 1.0000 0.1643 0.6772 0.3601 1.0000\n N N4 1.0000 0.8357 0.8228 0.8601 1.0000\n N N5 1.0000 0.9473 0.1784 0.4003 1.0000\n N N6 1.0000 0.0527 0.8216 0.5997 1.0000\n N N7 1.0000 0.5527 0.1784 0.9003 1.0000\n N N8 1.0000 0.8357 0.3228 0.6399 1.0000\n N N9 1.0000 0.5527 0.6784 0.5997 1.0000\n N N10 1.0000 0.6643 0.8228 0.3601 1.0000\n N N11 1.0000 0.0527 0.3216 0.9003 1.0000\n N N12 1.0000 0.4473 0.8216 0.0997 1.0000\n N N13 1.0000 0.6643 0.3228 0.1399 1.0000\n N N14 1.0000 0.3357 0.6772 0.8601 1.0000\n N N15 1.0000 0.4473 0.3216 0.4003 1.0000\n N N16 1.0000 0.9473 0.6784 0.0997 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "12937155-bb8e-415f-b004-b213c8edf0ce", "mp_id": "mp-642315", "action_prompt": "Rotate all surrounding atoms within 3.3446 angstrom of the center atom at index 11 by 266.8494 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Lu6CuTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6CuTe2\n_chemical_formula_sum 'Lu24 Cu4 Te8'\n_cell_volume 943.8160\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.7500 0.9400 0.6414 1\n Lu Lu1 1 0.2500 0.3803 0.4757 1\n Lu Lu2 1 0.2500 0.1197 0.9757 1\n Lu Lu3 1 0.2500 0.3094 0.1086 1\n Lu Lu4 1 0.7500 0.2369 0.2319 1\n Lu Lu5 1 0.2500 0.7631 0.7681 1\n Lu Lu6 1 0.7500 0.6906 0.8914 1\n Lu Lu7 1 0.2500 0.0297 0.1545 1\n Lu Lu8 1 0.7500 0.1123 0.4937 1\n Lu Lu9 1 0.2500 0.4703 0.6545 1\n Lu Lu10 1 0.7500 0.8803 0.0243 1\n Lu Lu11 1 0.7500 0.5600 0.1414 1\n Lu Lu12 1 0.7500 0.8094 0.3914 1\n Lu Lu13 1 0.7500 0.6197 0.5243 1\n Lu Lu14 1 0.2500 0.4400 0.8586 1\n Lu Lu15 1 0.2500 0.0600 0.3586 1\n Lu Lu16 1 0.2500 0.1906 0.6086 1\n Lu Lu17 1 0.2500 0.7369 0.2681 1\n Lu Lu18 1 0.7500 0.3877 0.9937 1\n Lu Lu19 1 0.7500 0.5297 0.3455 1\n Lu Lu20 1 0.2500 0.6123 0.0063 1\n Lu Lu21 1 0.7500 0.2631 0.7319 1\n Lu Lu22 1 0.7500 0.9703 0.8455 1\n Lu Lu23 1 0.2500 0.8877 0.5063 1\n Cu Cu24 1 0.7500 0.1362 0.0767 1\n Cu Cu25 1 0.2500 0.6362 0.4233 1\n Cu Cu26 1 0.2500 0.8638 0.9233 1\n Cu Cu27 1 0.7500 0.3638 0.5767 1\n Te Te28 1 0.2500 0.7331 0.6258 1\n Te Te29 1 0.7500 0.2669 0.3742 1\n Te Te30 1 0.2500 0.0459 0.7387 1\n Te Te31 1 0.2500 0.4541 0.2387 1\n Te Te32 1 0.7500 0.2331 0.8742 1\n Te Te33 1 0.7500 0.5459 0.7613 1\n Te Te34 1 0.2500 0.7669 0.1258 1\n Te Te35 1 0.7500 0.9541 0.2613 1\n", "output": "data_image0\n_chemical_formula_structural Lu24Cu4Te8\n_chemical_formula_sum \"Lu24 Cu4 Te8\"\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.7500 0.9400 0.6414 1.0000\n Lu Lu2 1.0000 0.2500 0.3803 0.4757 1.0000\n Lu Lu3 1.0000 0.2500 0.1197 0.9757 1.0000\n Lu Lu4 1.0000 0.2500 0.3094 0.1086 1.0000\n Lu Lu5 1.0000 0.7500 0.2369 0.2319 1.0000\n Lu Lu6 1.0000 0.2500 0.7631 0.7681 1.0000\n Lu Lu7 1.0000 0.7500 0.6906 0.8914 1.0000\n Lu Lu8 1.0000 0.2500 0.0297 0.1545 1.0000\n Lu Lu9 1.0000 0.7500 0.1123 0.4937 1.0000\n Lu Lu10 1.0000 0.2500 0.4703 0.6545 1.0000\n Lu Lu11 1.0000 0.7500 0.8803 0.0243 1.0000\n Lu Lu12 1.0000 0.7500 0.5600 0.1414 1.0000\n Lu Lu13 1.0000 0.7500 0.8094 0.3914 1.0000\n Lu Lu14 1.0000 0.7500 0.6197 0.5243 1.0000\n Lu Lu15 1.0000 0.2500 0.4400 0.8586 1.0000\n Lu Lu16 1.0000 0.2500 0.0600 0.3586 1.0000\n Lu Lu17 1.0000 0.2500 0.1906 0.6086 1.0000\n Lu Lu18 1.0000 0.2500 0.7369 0.2681 1.0000\n Lu Lu19 1.0000 0.7500 0.3877 0.9937 1.0000\n Lu Lu20 1.0000 0.7500 0.5297 0.3455 1.0000\n Lu Lu21 1.0000 0.2500 0.6123 0.0063 1.0000\n Lu Lu22 1.0000 0.7500 0.2631 0.7319 1.0000\n Lu Lu23 1.0000 0.7500 0.9703 0.8455 1.0000\n Lu Lu24 1.0000 0.2500 0.8877 0.5063 1.0000\n Cu Cu1 1.0000 0.7500 0.1362 0.0767 1.0000\n Cu Cu2 1.0000 0.2500 0.6362 0.4233 1.0000\n Cu Cu3 1.0000 0.2500 0.8638 0.9233 1.0000\n Cu Cu4 1.0000 0.7500 0.3638 0.5767 1.0000\n Te Te1 1.0000 0.2500 0.7331 0.6258 1.0000\n Te Te2 1.0000 0.7500 0.2669 0.3742 1.0000\n Te Te3 1.0000 0.2500 0.0459 0.7387 1.0000\n Te Te4 1.0000 0.2986 0.4541 0.2291 1.0000\n Te Te5 1.0000 0.7500 0.2331 0.8742 1.0000\n Te Te6 1.0000 0.7500 0.5459 0.7613 1.0000\n Te Te7 1.0000 0.6940 0.7669 0.2353 1.0000\n Te Te8 1.0000 0.7500 0.9541 0.2613 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fe1ad0ab-1019-4d9a-ab5e-ce319cea1dc4", "mp_id": "mp-644221", "action_prompt": "Rotate all surrounding atoms within 3.0808 angstrom of the center atom at index 16 by 253.8201 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H3CSClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3CSClO\n_chemical_formula_sum 'H12 C4 S4 Cl4 O4'\n_cell_volume 412.4601\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.2292 0.9956 0.5755 1\n H H1 1 0.2708 0.9956 0.0755 1\n H H2 1 0.7708 0.0044 0.4245 1\n H H3 1 0.7292 0.0044 0.9245 1\n H H4 1 0.0371 0.1634 0.5456 1\n H H5 1 0.4629 0.1634 0.0456 1\n H H6 1 0.9629 0.8366 0.4544 1\n H H7 1 0.5371 0.8366 0.9544 1\n H H8 1 0.2035 0.3182 0.5856 1\n H H9 1 0.2965 0.3182 0.0856 1\n H H10 1 0.7965 0.6818 0.4144 1\n H H11 1 0.7035 0.6818 0.9144 1\n C C12 1 0.1493 0.1169 0.6052 1\n C C13 1 0.3507 0.1169 0.1052 1\n C C14 1 0.8507 0.8831 0.3948 1\n C C15 1 0.6493 0.8831 0.8948 1\n S S16 1 0.1091 0.9057 0.8026 1\n S S17 1 0.3909 0.9057 0.3026 1\n S S18 1 0.8909 0.0943 0.1974 1\n S S19 1 0.6091 0.0943 0.6974 1\n Cl Cl20 1 0.0163 0.5373 0.7985 1\n Cl Cl21 1 0.4837 0.5373 0.2985 1\n Cl Cl22 1 0.9837 0.4627 0.2015 1\n Cl Cl23 1 0.5163 0.4627 0.7015 1\n O O24 1 0.2632 0.8235 0.8791 1\n O O25 1 0.2368 0.8235 0.3791 1\n O O26 1 0.7368 0.1765 0.1209 1\n O O27 1 0.7632 0.1765 0.6209 1\n", "output": "data_image0\n_chemical_formula_structural H12C4S4Cl4O4\n_chemical_formula_sum \"H12 C4 S4 Cl4 O4\"\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9924 0.9886 0.5755 1.0000\n H H2 1.0000 0.2708 0.9956 0.0755 1.0000\n H H3 1.0000 0.7708 0.0044 0.4245 1.0000\n H H4 1.0000 0.7292 0.0044 0.9245 1.0000\n H H5 1.0000 0.5209 0.5497 0.5456 1.0000\n H H6 1.0000 0.4629 0.1634 0.0456 1.0000\n H H7 1.0000 0.9629 0.8366 0.4544 1.0000\n H H8 1.0000 0.5371 0.8366 0.9544 1.0000\n H H9 1.0000 0.5932 0.2035 0.5856 1.0000\n H H10 1.0000 0.2965 0.3182 0.0856 1.0000\n H H11 1.0000 0.7965 0.6818 0.4144 1.0000\n H H12 1.0000 0.7035 0.6818 0.9144 1.0000\n C C1 1.0000 0.4976 0.3166 0.6052 1.0000\n C C2 1.0000 0.3507 0.1169 0.1052 1.0000\n C C3 1.0000 0.8507 0.8831 0.3948 1.0000\n C C4 1.0000 0.6493 0.8831 0.8948 1.0000\n S S1 1.0000 0.1091 0.9057 0.8026 1.0000\n S S2 1.0000 0.3909 0.9057 0.3026 1.0000\n S S3 1.0000 0.8909 0.0943 0.1974 1.0000\n S S4 1.0000 0.6091 0.0943 0.6974 1.0000\n Cl Cl1 1.0000 0.9082 0.1541 0.7985 1.0000\n Cl Cl2 1.0000 0.4837 0.5373 0.2985 1.0000\n Cl Cl3 1.0000 0.9837 0.4627 0.2015 1.0000\n Cl Cl4 1.0000 0.5163 0.4627 0.7015 1.0000\n O O1 1.0000 0.0627 0.5974 0.8791 1.0000\n O O2 1.0000 0.2368 0.8235 0.3791 1.0000\n O O3 1.0000 0.7368 0.1765 0.1209 1.0000\n O O4 1.0000 0.7632 0.1765 0.6209 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ef48c6af-3748-4b2b-ba41-2f4de8fd4732", "mp_id": "mp-644529", "action_prompt": "Rotate all surrounding atoms within 2.5873 angstrom of the center atom at index 5 by 94.2228 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TbGa2Co3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2Co3\n_chemical_formula_sum 'Tb3 Ga6 Co9'\n_cell_volume 267.7673\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.6667 0.3333 0.5000 1\n Tb Tb1 1 0.3333 0.6667 0.5000 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Ga Ga3 1 0.6841 0.6841 0.5000 1\n Ga Ga4 1 0.3159 0.0000 0.5000 1\n Ga Ga5 1 0.0000 0.3159 0.5000 1\n Ga Ga6 1 0.3159 0.3159 0.5000 1\n Ga Ga7 1 0.6841 0.0000 0.5000 1\n Ga Ga8 1 0.0000 0.6841 0.5000 1\n Co Co9 1 0.8167 0.1833 0.0000 1\n Co Co10 1 0.8167 0.6335 0.0000 1\n Co Co11 1 0.3665 0.1833 0.0000 1\n Co Co12 1 0.1833 0.8167 0.0000 1\n Co Co13 1 0.6335 0.8167 0.0000 1\n Co Co14 1 0.1833 0.3665 0.0000 1\n Co Co15 1 0.5000 0.5000 0.0000 1\n Co Co16 1 0.5000 0.0000 0.0000 1\n Co Co17 1 0.0000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Tb3Ga6Co9\n_chemical_formula_sum \"Tb3 Ga6 Co9\"\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.6667 0.3333 0.5000 1.0000\n Tb Tb2 1.0000 0.3333 0.6667 0.5000 1.0000\n Tb Tb3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.6841 0.6841 0.5000 1.0000\n Ga Ga2 1.0000 0.3159 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.0000 0.3159 0.5000 1.0000\n Ga Ga4 1.0000 0.3159 0.3159 0.5000 1.0000\n Ga Ga5 1.0000 0.6841 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.0000 0.6841 0.5000 1.0000\n Co Co1 1.0000 0.7653 0.0804 0.8058 1.0000\n Co Co2 1.0000 0.8167 0.6335 0.0000 1.0000\n Co Co3 1.0000 0.3665 0.1833 0.0000 1.0000\n Co Co4 1.0000 0.1833 0.8167 0.0000 1.0000\n Co Co5 1.0000 0.6335 0.8167 0.0000 1.0000\n Co Co6 1.0000 0.0335 0.0669 0.4342 1.0000\n Co Co7 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co9 1.0000 0.7785 0.0571 0.1635 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "523a1c47-5141-41c1-9e00-a95bd4ad9a55", "mp_id": "mp-644741", "action_prompt": "Rotate all surrounding atoms within 2.5296 angstrom of the center atom at index 8 by 140.8788 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_In2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2O3\n_chemical_formula_sum 'In8 O12'\n_cell_volume 242.9085\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7500 0.2344 0.5483 1\n In In1 1 0.7500 0.7344 0.9517 1\n In In2 1 0.7500 0.3262 0.3050 1\n In In3 1 0.2500 0.1738 0.8050 1\n In In4 1 0.2500 0.7656 0.4517 1\n In In5 1 0.2500 0.2656 0.0483 1\n In In6 1 0.2500 0.6738 0.6950 1\n In In7 1 0.7500 0.8262 0.1950 1\n O O8 1 0.7500 0.4792 0.0992 1\n O O9 1 0.7500 0.6202 0.5674 1\n O O10 1 0.7500 0.3503 0.7216 1\n O O11 1 0.2500 0.8798 0.0674 1\n O O12 1 0.7500 0.8503 0.7784 1\n O O13 1 0.7500 0.9792 0.4008 1\n O O14 1 0.2500 0.6497 0.2784 1\n O O15 1 0.2500 0.3798 0.4326 1\n O O16 1 0.2500 0.1497 0.2216 1\n O O17 1 0.2500 0.5208 0.9008 1\n O O18 1 0.2500 0.0208 0.5992 1\n O O19 1 0.7500 0.1202 0.9326 1\n", "output": "data_image0\n_chemical_formula_structural In8O12\n_chemical_formula_sum \"In8 O12\"\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7500 0.2344 0.5483 1.0000\n In In2 1.0000 0.5742 0.7344 0.4379 1.0000\n In In3 1.0000 0.7500 0.3262 0.3050 1.0000\n In In4 1.0000 0.2500 0.1738 0.8050 1.0000\n In In5 1.0000 0.2500 0.7656 0.4517 1.0000\n In In6 1.0000 0.2679 0.2656 0.0608 1.0000\n In In7 1.0000 0.2500 0.6738 0.6950 1.0000\n In In8 1.0000 0.5057 0.8262 0.0250 1.0000\n O O1 1.0000 0.7500 0.4792 0.0992 1.0000\n O O2 1.0000 0.7500 0.6202 0.5674 1.0000\n O O3 1.0000 0.7500 0.3503 0.7216 1.0000\n O O4 1.0000 0.2500 0.8798 0.0674 1.0000\n O O5 1.0000 0.7500 0.8503 0.7784 1.0000\n O O6 1.0000 0.7500 0.9792 0.4008 1.0000\n O O7 1.0000 0.2500 0.6497 0.2784 1.0000\n O O8 1.0000 0.2500 0.3798 0.4326 1.0000\n O O9 1.0000 0.2500 0.1497 0.2216 1.0000\n O O10 1.0000 0.2500 0.5208 0.9008 1.0000\n O O11 1.0000 0.2500 0.0208 0.5992 1.0000\n O O12 1.0000 0.7500 0.1202 0.9326 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "75249503-ad1b-43b4-ba5a-e507af210076", "mp_id": "mp-654225", "action_prompt": "Rotate all surrounding atoms within 3.5395 angstrom of the center atom at index 30 by 301.8300 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KFe(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFe(SeO3)2\n_chemical_formula_sum 'K4 Fe4 Se8 O24'\n_cell_volume 603.2960\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.5065 0.3737 1\n K K1 1 0.2500 0.9935 0.8737 1\n K K2 1 0.7500 0.4935 0.6263 1\n K K3 1 0.7500 0.0065 0.1263 1\n Fe Fe4 1 0.2500 0.8025 0.6023 1\n Fe Fe5 1 0.7500 0.3025 0.8977 1\n Fe Fe6 1 0.2500 0.6975 0.1023 1\n Fe Fe7 1 0.7500 0.1975 0.3977 1\n Se Se8 1 0.7500 0.0110 0.7030 1\n Se Se9 1 0.2500 0.9890 0.2970 1\n Se Se10 1 0.2500 0.5110 0.7970 1\n Se Se11 1 0.7500 0.7935 0.4385 1\n Se Se12 1 0.7500 0.7065 0.9385 1\n Se Se13 1 0.2500 0.2065 0.5615 1\n Se Se14 1 0.7500 0.4890 0.2030 1\n Se Se15 1 0.2500 0.2935 0.0615 1\n O O16 1 0.5067 0.6206 0.2060 1\n O O17 1 0.0067 0.3794 0.7940 1\n O O18 1 0.2500 0.0073 0.5227 1\n O O19 1 0.4930 0.2123 0.9958 1\n O O20 1 0.2500 0.5733 0.6707 1\n O O21 1 0.0070 0.2123 0.9958 1\n O O22 1 0.9933 0.8794 0.7060 1\n O O23 1 0.2500 0.4927 0.0227 1\n O O24 1 0.9933 0.6206 0.2060 1\n O O25 1 0.5070 0.7877 0.0042 1\n O O26 1 0.7500 0.5073 0.9773 1\n O O27 1 0.9930 0.7123 0.5042 1\n O O28 1 0.0067 0.1206 0.2940 1\n O O29 1 0.2500 0.9267 0.1707 1\n O O30 1 0.5067 0.8794 0.7060 1\n O O31 1 0.4933 0.3794 0.7940 1\n O O32 1 0.9930 0.7877 0.0042 1\n O O33 1 0.4933 0.1206 0.2940 1\n O O34 1 0.5070 0.7123 0.5042 1\n O O35 1 0.7500 0.9927 0.4773 1\n O O36 1 0.0070 0.2877 0.4958 1\n O O37 1 0.4930 0.2877 0.4958 1\n O O38 1 0.7500 0.4267 0.3293 1\n O O39 1 0.7500 0.0733 0.8293 1\n", "output": "data_image0\n_chemical_formula_structural K4Fe4Se8O24\n_chemical_formula_sum \"K4 Fe4 Se8 O24\"\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2500 0.5065 0.3737 1.0000\n K K2 1.0000 0.0319 0.9935 0.7029 1.0000\n K K3 1.0000 0.7500 0.4935 0.6263 1.0000\n K K4 1.0000 0.7500 0.0065 0.1263 1.0000\n Fe Fe1 1.0000 0.5811 0.8025 0.5598 1.0000\n Fe Fe2 1.0000 0.7500 0.3025 0.8977 1.0000\n Fe Fe3 1.0000 0.2500 0.6975 0.1023 1.0000\n Fe Fe4 1.0000 0.7500 0.1975 0.3977 1.0000\n Se Se1 1.0000 0.6411 0.0110 0.7912 1.0000\n Se Se2 1.0000 0.2500 0.9890 0.2970 1.0000\n Se Se3 1.0000 0.2500 0.5110 0.7970 1.0000\n Se Se4 1.0000 0.7500 0.7935 0.4385 1.0000\n Se Se5 1.0000 0.7500 0.7065 0.9385 1.0000\n Se Se6 1.0000 0.2500 0.2065 0.5615 1.0000\n Se Se7 1.0000 0.7500 0.4890 0.2030 1.0000\n Se Se8 1.0000 0.2500 0.2935 0.0615 1.0000\n O O1 1.0000 0.5067 0.6206 0.2060 1.0000\n O O2 1.0000 0.0067 0.3794 0.7940 1.0000\n O O3 1.0000 0.7423 0.0073 0.5177 1.0000\n O O4 1.0000 0.4930 0.2123 0.9958 1.0000\n O O5 1.0000 0.4428 0.5733 0.5958 1.0000\n O O6 1.0000 0.0070 0.2123 0.9958 1.0000\n O O7 1.0000 0.7633 0.8794 0.8795 1.0000\n O O8 1.0000 0.2500 0.4927 0.0227 1.0000\n O O9 1.0000 0.9933 0.6206 0.2060 1.0000\n O O10 1.0000 0.5070 0.7877 0.0042 1.0000\n O O11 1.0000 0.7500 0.5073 0.9773 1.0000\n O O12 1.0000 0.9930 0.7123 0.5042 1.0000\n O O13 1.0000 0.0067 0.1206 0.2940 1.0000\n O O14 1.0000 0.2500 0.9267 0.1707 1.0000\n O O15 1.0000 0.5067 0.8794 0.7060 1.0000\n O O16 1.0000 0.4933 0.3794 0.7940 1.0000\n O O17 1.0000 0.9930 0.7877 0.0042 1.0000\n O O18 1.0000 0.4933 0.1206 0.2940 1.0000\n O O19 1.0000 0.9152 0.7123 0.5997 1.0000\n O O20 1.0000 0.0978 0.9927 0.6722 1.0000\n O O21 1.0000 0.0070 0.2877 0.4958 1.0000\n O O22 1.0000 0.4930 0.2877 0.4958 1.0000\n O O23 1.0000 0.7500 0.4267 0.3293 1.0000\n O O24 1.0000 0.3855 0.0733 0.8578 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d58804d1-0bd4-4930-b710-643168569a7d", "mp_id": "mp-6653", "action_prompt": "Rotate all surrounding atoms within 2.7885 angstrom of the center atom at index 7 by 134.5616 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2ErNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErNbO6\n_chemical_formula_sum 'Ba2 Er1 Nb1 O6'\n_cell_volume 154.6732\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Er Er2 1 0.0000 0.0000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7380 0.7380 0.2620 1\n O O5 1 0.7380 0.2620 0.7380 1\n O O6 1 0.2620 0.7380 0.2620 1\n O O7 1 0.7380 0.2620 0.2620 1\n O O8 1 0.2620 0.2620 0.7380 1\n O O9 1 0.2620 0.7380 0.7380 1\n", "output": "data_image0\n_chemical_formula_structural Ba2ErNbO6\n_chemical_formula_sum \"Ba2 Er1 Nb1 O6\"\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Er Er1 1.0000 0.7776 0.4171 0.0000 1.0000\n Nb Nb1 1.0000 0.9659 0.9599 0.5000 1.0000\n O O1 1.0000 0.7380 0.7380 0.2620 1.0000\n O O2 1.0000 0.7380 0.2620 0.7380 1.0000\n O O3 1.0000 0.2620 0.7380 0.2620 1.0000\n O O4 1.0000 0.7380 0.2620 0.2620 1.0000\n O O5 1.0000 0.2620 0.2620 0.7380 1.0000\n O O6 1.0000 0.2620 0.7380 0.7380 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5fb479a9-ba62-410d-bb05-d56e95cb388c", "mp_id": "mp-667200", "action_prompt": "Rotate all surrounding atoms within 2.0605 angstrom of the center atom at index 24 by 112.8349 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaCa2TiSi2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCa2TiSi2O8F\n_chemical_formula_sum 'Na4 Ca8 Ti4 Si8 O32 F4'\n_cell_volume 844.5380\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7370 0.9958 0.5081 1\n Na Na1 1 0.0206 0.0049 0.0035 1\n Na Na2 1 0.0203 0.4987 0.0034 1\n Na Na3 1 0.7332 0.5196 0.5090 1\n Ca Ca4 1 0.9092 0.3345 0.6694 1\n Ca Ca5 1 0.5382 0.6593 0.3261 1\n Ca Ca6 1 0.2174 0.6631 0.8236 1\n Ca Ca7 1 0.5302 0.1604 0.3229 1\n Ca Ca8 1 0.8082 0.8354 0.1771 1\n Ca Ca9 1 0.2251 0.1574 0.8223 1\n Ca Ca10 1 0.8209 0.3398 0.1769 1\n Ca Ca11 1 0.9430 0.8360 0.6738 1\n Ti Ti12 1 0.2579 0.2625 0.5165 1\n Ti Ti13 1 0.4636 0.2622 0.0256 1\n Ti Ti14 1 0.5956 0.7356 0.9718 1\n Ti Ti15 1 0.1812 0.7337 0.4743 1\n Si Si16 1 0.7132 0.9433 0.8476 1\n Si Si17 1 0.4221 0.1001 0.6478 1\n Si Si18 1 0.3113 0.0579 0.1532 1\n Si Si19 1 0.3129 0.5947 0.1518 1\n Si Si20 1 0.0435 0.9363 0.3471 1\n Si Si21 1 0.0440 0.4029 0.3495 1\n Si Si22 1 0.4255 0.5495 0.6490 1\n Si Si23 1 0.7136 0.4049 0.8444 1\n O O24 1 0.2965 0.7228 0.9502 1\n O O25 1 0.2900 0.9041 0.3114 1\n O O26 1 0.3357 0.4815 0.0726 1\n O O27 1 0.3227 0.2211 0.9422 1\n O O28 1 0.3280 0.0964 0.0745 1\n O O29 1 0.7639 0.2737 0.0472 1\n O O30 1 0.6858 0.6082 0.6659 1\n O O31 1 0.9382 0.4006 0.7958 1\n O O32 1 0.4813 0.7253 0.4535 1\n O O33 1 0.3883 0.4804 0.5653 1\n O O34 1 0.3902 0.0923 0.5646 1\n O O35 1 0.6801 0.0543 0.6661 1\n O O36 1 0.9486 0.8968 0.8049 1\n O O37 1 0.0313 0.5146 0.4296 1\n O O38 1 0.1966 0.0850 0.6932 1\n O O39 1 0.7328 0.9115 0.9272 1\n O O40 1 0.5442 0.1001 0.1980 1\n O O41 1 0.7515 0.5278 0.9212 1\n O O42 1 0.4650 0.9083 0.8127 1\n O O43 1 0.2894 0.4036 0.3136 1\n O O44 1 0.0564 0.0905 0.1833 1\n O O45 1 0.9596 0.2735 0.5453 1\n O O46 1 0.2019 0.6114 0.6949 1\n O O47 1 0.0554 0.5893 0.1793 1\n O O48 1 0.4036 0.2179 0.4355 1\n O O49 1 0.0284 0.8989 0.4262 1\n O O50 1 0.8081 0.4096 0.3061 1\n O O51 1 0.0576 0.7817 0.5586 1\n O O52 1 0.5415 0.5965 0.1985 1\n O O53 1 0.4586 0.4040 0.8141 1\n O O54 1 0.8065 0.8890 0.3042 1\n O O55 1 0.7290 0.7745 0.0561 1\n F F56 1 0.3149 0.8170 0.1322 1\n F F57 1 0.9983 0.1782 0.3665 1\n F F58 1 0.7480 0.1865 0.8666 1\n F F59 1 0.4569 0.3375 0.6745 1\n", "output": "data_image0\n_chemical_formula_structural Na4Ca8Ti4Si8O32F4\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si8 O32 F4\"\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7370 0.9958 0.5081 1.0000\n Na Na2 1.0000 0.0206 0.0049 0.0035 1.0000\n Na Na3 1.0000 0.0203 0.4987 0.0034 1.0000\n Na Na4 1.0000 0.7332 0.5196 0.5090 1.0000\n Ca Ca1 1.0000 0.9092 0.3345 0.6694 1.0000\n Ca Ca2 1.0000 0.5382 0.6593 0.3261 1.0000\n Ca Ca3 1.0000 0.2174 0.6631 0.8236 1.0000\n Ca Ca4 1.0000 0.5302 0.1604 0.3229 1.0000\n Ca Ca5 1.0000 0.8082 0.8354 0.1771 1.0000\n Ca Ca6 1.0000 0.2251 0.1574 0.8223 1.0000\n Ca Ca7 1.0000 0.8209 0.3398 0.1769 1.0000\n Ca Ca8 1.0000 0.9430 0.8360 0.6738 1.0000\n Ti Ti1 1.0000 0.2579 0.2625 0.5165 1.0000\n Ti Ti2 1.0000 0.4636 0.2622 0.0256 1.0000\n Ti Ti3 1.0000 0.1836 0.5235 0.9718 1.0000\n Ti Ti4 1.0000 0.1812 0.7337 0.4743 1.0000\n Si Si1 1.0000 0.7132 0.9433 0.8476 1.0000\n Si Si2 1.0000 0.4221 0.1001 0.6478 1.0000\n Si Si3 1.0000 0.3113 0.0579 0.1532 1.0000\n Si Si4 1.0000 0.3129 0.5947 0.1518 1.0000\n Si Si5 1.0000 0.0435 0.9363 0.3471 1.0000\n Si Si6 1.0000 0.0440 0.4029 0.3495 1.0000\n Si Si7 1.0000 0.4255 0.5495 0.6490 1.0000\n Si Si8 1.0000 0.7136 0.4049 0.8444 1.0000\n O O1 1.0000 0.2965 0.7228 0.9502 1.0000\n O O2 1.0000 0.2900 0.9041 0.3114 1.0000\n O O3 1.0000 0.3357 0.4815 0.0726 1.0000\n O O4 1.0000 0.3227 0.2211 0.9422 1.0000\n O O5 1.0000 0.3280 0.0964 0.0745 1.0000\n O O6 1.0000 0.7639 0.2737 0.0472 1.0000\n O O7 1.0000 0.6858 0.6082 0.6659 1.0000\n O O8 1.0000 0.9382 0.4006 0.7958 1.0000\n O O9 1.0000 0.4813 0.7253 0.4535 1.0000\n O O10 1.0000 0.3883 0.4804 0.5653 1.0000\n O O11 1.0000 0.3902 0.0923 0.5646 1.0000\n O O12 1.0000 0.6801 0.0543 0.6661 1.0000\n O O13 1.0000 0.9486 0.8968 0.8049 1.0000\n O O14 1.0000 0.0313 0.5146 0.4296 1.0000\n O O15 1.0000 0.1966 0.0850 0.6932 1.0000\n O O16 1.0000 0.7328 0.9115 0.9272 1.0000\n O O17 1.0000 0.5442 0.1001 0.1980 1.0000\n O O18 1.0000 0.7515 0.5278 0.9212 1.0000\n O O19 1.0000 0.4650 0.9083 0.8127 1.0000\n O O20 1.0000 0.2894 0.4036 0.3136 1.0000\n O O21 1.0000 0.0564 0.0905 0.1833 1.0000\n O O22 1.0000 0.9596 0.2735 0.5453 1.0000\n O O23 1.0000 0.2019 0.6114 0.6949 1.0000\n O O24 1.0000 0.0554 0.5893 0.1793 1.0000\n O O25 1.0000 0.4036 0.2179 0.4355 1.0000\n O O26 1.0000 0.0284 0.8989 0.4262 1.0000\n O O27 1.0000 0.8081 0.4096 0.3061 1.0000\n O O28 1.0000 0.0576 0.7817 0.5586 1.0000\n O O29 1.0000 0.5415 0.5965 0.1985 1.0000\n O O30 1.0000 0.4586 0.4040 0.8141 1.0000\n O O31 1.0000 0.8065 0.8890 0.3042 1.0000\n O O32 1.0000 0.7290 0.7745 0.0561 1.0000\n F F1 1.0000 0.3149 0.8170 0.1322 1.0000\n F F2 1.0000 0.9983 0.1782 0.3665 1.0000\n F F3 1.0000 0.7480 0.1865 0.8666 1.0000\n F F4 1.0000 0.4569 0.3375 0.6745 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b1652bb6-9383-4903-90dc-ba4b675dc74f", "mp_id": "mp-669359", "action_prompt": "Rotate all surrounding atoms within 3.1342 angstrom of the center atom at index 34 by 97.3358 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KNd3Te8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNd3Te8\n_chemical_formula_sum 'K4 Nd12 Te32'\n_cell_volume 1640.1591\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5921 0.7424 0.5348 1\n K K1 1 0.4079 0.2576 0.4652 1\n K K2 1 0.0921 0.7576 0.4652 1\n K K3 1 0.9079 0.2424 0.5348 1\n Nd Nd4 1 0.5841 0.4056 0.8516 1\n Nd Nd5 1 0.7509 0.0857 0.1539 1\n Nd Nd6 1 0.2509 0.4143 0.8461 1\n Nd Nd7 1 0.9159 0.9056 0.8516 1\n Nd Nd8 1 0.9152 0.4206 0.8499 1\n Nd Nd9 1 0.2491 0.9143 0.8461 1\n Nd Nd10 1 0.0848 0.5794 0.1501 1\n Nd Nd11 1 0.4159 0.5944 0.1484 1\n Nd Nd12 1 0.0841 0.0944 0.1484 1\n Nd Nd13 1 0.5848 0.9206 0.8499 1\n Nd Nd14 1 0.7491 0.5857 0.1539 1\n Nd Nd15 1 0.4152 0.0794 0.1501 1\n Te Te16 1 0.0965 0.2901 0.3288 1\n Te Te17 1 0.0854 0.6449 0.9144 1\n Te Te18 1 0.4200 0.6497 0.9129 1\n Te Te19 1 0.0800 0.1497 0.9129 1\n Te Te20 1 0.2454 0.8547 0.0819 1\n Te Te21 1 0.9035 0.7099 0.6712 1\n Te Te22 1 0.2546 0.3547 0.0819 1\n Te Te23 1 0.7505 0.9591 0.6732 1\n Te Te24 1 0.5800 0.3503 0.0871 1\n Te Te25 1 0.2245 0.2117 0.6617 1\n Te Te26 1 0.4146 0.1449 0.9144 1\n Te Te27 1 0.4206 0.4711 0.6688 1\n Te Te28 1 0.0794 0.9711 0.6688 1\n Te Te29 1 0.2755 0.7117 0.6617 1\n Te Te30 1 0.7495 0.4591 0.6732 1\n Te Te31 1 0.0805 0.4494 0.6681 1\n Te Te32 1 0.7755 0.7883 0.3383 1\n Te Te33 1 0.2505 0.5409 0.3268 1\n Te Te34 1 0.5965 0.2099 0.6712 1\n Te Te35 1 0.9195 0.5506 0.3319 1\n Te Te36 1 0.7454 0.6453 0.9181 1\n Te Te37 1 0.5794 0.5289 0.3312 1\n Te Te38 1 0.7245 0.2883 0.3383 1\n Te Te39 1 0.5854 0.8551 0.0856 1\n Te Te40 1 0.2495 0.0409 0.3268 1\n Te Te41 1 0.5805 0.0506 0.3319 1\n Te Te42 1 0.7546 0.1453 0.9181 1\n Te Te43 1 0.9206 0.0289 0.3312 1\n Te Te44 1 0.4195 0.9494 0.6681 1\n Te Te45 1 0.4035 0.7901 0.3288 1\n Te Te46 1 0.9200 0.8503 0.0871 1\n Te Te47 1 0.9146 0.3551 0.0856 1\n", "output": "data_image0\n_chemical_formula_structural K4Nd12Te32\n_chemical_formula_sum \"K4 Nd12 Te32\"\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5921 0.7424 0.5348 1.0000\n K K2 1.0000 0.4079 0.2576 0.4652 1.0000\n K K3 1.0000 0.0921 0.7576 0.4652 1.0000\n K K4 1.0000 0.9079 0.2424 0.5348 1.0000\n Nd Nd1 1.0000 0.5841 0.4056 0.8516 1.0000\n Nd Nd2 1.0000 0.7509 0.0857 0.1539 1.0000\n Nd Nd3 1.0000 0.2509 0.4143 0.8461 1.0000\n Nd Nd4 1.0000 0.9159 0.9056 0.8516 1.0000\n Nd Nd5 1.0000 0.9152 0.4206 0.8499 1.0000\n Nd Nd6 1.0000 0.2491 0.9143 0.8461 1.0000\n Nd Nd7 1.0000 0.0848 0.5794 0.1501 1.0000\n Nd Nd8 1.0000 0.4159 0.5944 0.1484 1.0000\n Nd Nd9 1.0000 0.0841 0.0944 0.1484 1.0000\n Nd Nd10 1.0000 0.5848 0.9206 0.8499 1.0000\n Nd Nd11 1.0000 0.7491 0.5857 0.1539 1.0000\n Nd Nd12 1.0000 0.4152 0.0794 0.1501 1.0000\n Te Te1 1.0000 0.0965 0.2901 0.3288 1.0000\n Te Te2 1.0000 0.0854 0.6449 0.9144 1.0000\n Te Te3 1.0000 0.4200 0.6497 0.9129 1.0000\n Te Te4 1.0000 0.0800 0.1497 0.9129 1.0000\n Te Te5 1.0000 0.2454 0.8547 0.0819 1.0000\n Te Te6 1.0000 0.9035 0.7099 0.6712 1.0000\n Te Te7 1.0000 0.2546 0.3547 0.0819 1.0000\n Te Te8 1.0000 0.0593 0.3332 0.6732 1.0000\n Te Te9 1.0000 0.5800 0.3503 0.0871 1.0000\n Te Te10 1.0000 0.2245 0.2117 0.6617 1.0000\n Te Te11 1.0000 0.4146 0.1449 0.9144 1.0000\n Te Te12 1.0000 0.4206 0.4711 0.6688 1.0000\n Te Te13 1.0000 0.0794 0.9711 0.6688 1.0000\n Te Te14 1.0000 0.2755 0.7117 0.6617 1.0000\n Te Te15 1.0000 0.4046 0.3956 0.6732 1.0000\n Te Te16 1.0000 0.0805 0.4494 0.6681 1.0000\n Te Te17 1.0000 0.7755 0.7883 0.3383 1.0000\n Te Te18 1.0000 0.2505 0.5409 0.3268 1.0000\n Te Te19 1.0000 0.5965 0.2099 0.6712 1.0000\n Te Te20 1.0000 0.9195 0.5506 0.3319 1.0000\n Te Te21 1.0000 0.7454 0.6453 0.9181 1.0000\n Te Te22 1.0000 0.5794 0.5289 0.3312 1.0000\n Te Te23 1.0000 0.7245 0.2883 0.3383 1.0000\n Te Te24 1.0000 0.5854 0.8551 0.0856 1.0000\n Te Te25 1.0000 0.2495 0.0409 0.3268 1.0000\n Te Te26 1.0000 0.5805 0.0506 0.3319 1.0000\n Te Te27 1.0000 0.7546 0.1453 0.9181 1.0000\n Te Te28 1.0000 0.9206 0.0289 0.3312 1.0000\n Te Te29 1.0000 0.4195 0.9494 0.6681 1.0000\n Te Te30 1.0000 0.4035 0.7901 0.3288 1.0000\n Te Te31 1.0000 0.9200 0.8503 0.0871 1.0000\n Te Te32 1.0000 0.9146 0.3551 0.0856 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6bf7809b-e11d-4482-a941-de3320dc6209", "mp_id": "mp-669377", "action_prompt": "Rotate all surrounding atoms within 2.5577 angstrom of the center atom at index 12 by 81.9047 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2CaWN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaWN4\n_chemical_formula_sum 'Ba8 Ca4 W4 N16'\n_cell_volume 599.4892\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5699 0.9301 0.9301 1\n Ba Ba1 1 0.9301 0.5699 0.5699 1\n Ba Ba2 1 0.3199 0.6801 0.6801 1\n Ba Ba3 1 0.1115 0.1115 0.8885 1\n Ba Ba4 1 0.1385 0.1385 0.3615 1\n Ba Ba5 1 0.3615 0.3615 0.1385 1\n Ba Ba6 1 0.6801 0.3199 0.3199 1\n Ba Ba7 1 0.8885 0.8885 0.1115 1\n Ca Ca8 1 0.3384 0.3384 0.6616 1\n Ca Ca9 1 0.9116 0.9116 0.5884 1\n Ca Ca10 1 0.6616 0.6616 0.3384 1\n Ca Ca11 1 0.5884 0.5884 0.9116 1\n W W12 1 0.4927 0.0073 0.4927 1\n W W13 1 0.0073 0.4927 0.0073 1\n W W14 1 0.7573 0.2427 0.7573 1\n W W15 1 0.2427 0.7573 0.2427 1\n N N16 1 0.0108 0.6589 0.8224 1\n N N17 1 0.7011 0.2828 0.9966 1\n N N18 1 0.6589 0.0108 0.5080 1\n N N19 1 0.5080 0.8224 0.6589 1\n N N20 1 0.2392 0.5911 0.4276 1\n N N21 1 0.7420 0.4276 0.5911 1\n N N22 1 0.9966 0.0195 0.7011 1\n N N23 1 0.5489 0.9672 0.2534 1\n N N24 1 0.4276 0.7420 0.2392 1\n N N25 1 0.9672 0.5489 0.2305 1\n N N26 1 0.2828 0.7011 0.0195 1\n N N27 1 0.8224 0.5080 0.0108 1\n N N28 1 0.2305 0.2534 0.9672 1\n N N29 1 0.5911 0.2392 0.7420 1\n N N30 1 0.2534 0.2305 0.5489 1\n N N31 1 0.0195 0.9966 0.2828 1\n", "output": "data_image0\n_chemical_formula_structural Ba8Ca4W4N16\n_chemical_formula_sum \"Ba8 Ca4 W4 N16\"\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5699 0.9301 0.9301 1.0000\n Ba Ba2 1.0000 0.9301 0.5699 0.5699 1.0000\n Ba Ba3 1.0000 0.3199 0.6801 0.6801 1.0000\n Ba Ba4 1.0000 0.1115 0.1115 0.8885 1.0000\n Ba Ba5 1.0000 0.1385 0.1385 0.3615 1.0000\n Ba Ba6 1.0000 0.3615 0.3615 0.1385 1.0000\n Ba Ba7 1.0000 0.6801 0.3199 0.3199 1.0000\n Ba Ba8 1.0000 0.8885 0.8885 0.1115 1.0000\n Ca Ca1 1.0000 0.3384 0.3384 0.6616 1.0000\n Ca Ca2 1.0000 0.9116 0.9116 0.5884 1.0000\n Ca Ca3 1.0000 0.6616 0.6616 0.3384 1.0000\n Ca Ca4 1.0000 0.5884 0.5884 0.9116 1.0000\n W W1 1.0000 0.4927 0.0073 0.4927 1.0000\n W W2 1.0000 0.0073 0.4927 0.0073 1.0000\n W W3 1.0000 0.7573 0.2427 0.7573 1.0000\n W W4 1.0000 0.2427 0.7573 0.2427 1.0000\n N N1 1.0000 0.0108 0.6589 0.8224 1.0000\n N N2 1.0000 0.7011 0.2828 0.9966 1.0000\n N N3 1.0000 0.4397 0.9905 0.7467 1.0000\n N N4 1.0000 0.6612 0.7569 0.4311 1.0000\n N N5 1.0000 0.2392 0.5911 0.4276 1.0000\n N N6 1.0000 0.7420 0.4276 0.5911 1.0000\n N N7 1.0000 0.9966 0.0195 0.7011 1.0000\n N N8 1.0000 0.8693 0.8702 0.3962 1.0000\n N N9 1.0000 0.4276 0.7420 0.2392 1.0000\n N N10 1.0000 0.9672 0.5489 0.2305 1.0000\n N N11 1.0000 0.2828 0.7011 0.0195 1.0000\n N N12 1.0000 0.8224 0.5080 0.0108 1.0000\n N N13 1.0000 0.2305 0.2534 0.9672 1.0000\n N N14 1.0000 0.5911 0.2392 0.7420 1.0000\n N N15 1.0000 0.3106 0.2430 0.4021 1.0000\n N N16 1.0000 0.0195 0.9966 0.2828 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5c29a27a-579a-4fc9-85ec-4a2089b94d52", "mp_id": "mp-672228", "action_prompt": "Rotate all surrounding atoms within 3.4559 angstrom of the center atom at index 23 by 148.0402 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs2\n_chemical_formula_sum 'Ti8 As16'\n_cell_volume 465.6273\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.4161 0.2838 1\n Ti Ti1 1 0.0000 0.6584 0.0183 1\n Ti Ti2 1 0.5000 0.5839 0.7162 1\n Ti Ti3 1 0.5000 0.8416 0.5183 1\n Ti Ti4 1 0.0000 0.0839 0.7838 1\n Ti Ti5 1 0.5000 0.1584 0.4817 1\n Ti Ti6 1 0.0000 0.9161 0.2162 1\n Ti Ti7 1 0.0000 0.3416 0.9817 1\n As As8 1 0.5000 0.5369 0.8998 1\n As As9 1 0.5000 0.7176 0.2666 1\n As As10 1 0.0000 0.9631 0.3998 1\n As As11 1 0.0000 0.7824 0.7666 1\n As As12 1 0.0000 0.1023 0.0810 1\n As As13 1 0.0000 0.3276 0.3987 1\n As As14 1 0.0000 0.6724 0.6013 1\n As As15 1 0.5000 0.1724 0.8987 1\n As As16 1 0.5000 0.6024 0.4190 1\n As As17 1 0.5000 0.3977 0.5810 1\n As As18 1 0.0000 0.2176 0.2334 1\n As As19 1 0.0000 0.0369 0.6002 1\n As As20 1 0.5000 0.2824 0.7334 1\n As As21 1 0.5000 0.4631 0.1002 1\n As As22 1 0.5000 0.8276 0.1013 1\n As As23 1 0.0000 0.8976 0.9190 1\n", "output": "data_image0\n_chemical_formula_structural Ti8As16\n_chemical_formula_sum \"Ti8 As16\"\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.4161 0.2838 1.0000\n Ti Ti2 1.0000 0.3071 0.1006 0.0183 1.0000\n Ti Ti3 1.0000 0.5000 0.5839 0.7162 1.0000\n Ti Ti4 1.0000 0.5000 0.8416 0.5183 1.0000\n Ti Ti5 1.0000 0.0446 0.5880 0.7838 1.0000\n Ti Ti6 1.0000 0.5000 0.1584 0.4817 1.0000\n Ti Ti7 1.0000 0.0000 0.9161 0.2162 1.0000\n Ti Ti8 1.0000 0.0000 0.3416 0.9817 1.0000\n As As1 1.0000 0.5000 0.5369 0.8998 1.0000\n As As2 1.0000 0.5000 0.7176 0.2666 1.0000\n As As3 1.0000 0.0000 0.9631 0.3998 1.0000\n As As4 1.0000 0.1479 0.9954 0.7666 1.0000\n As As5 1.0000 0.0209 0.5724 0.0810 1.0000\n As As6 1.0000 0.0000 0.3276 0.3987 1.0000\n As As7 1.0000 0.0000 0.6724 0.6013 1.0000\n As As8 1.0000 0.5067 0.6221 0.8987 1.0000\n As As9 1.0000 0.5000 0.6024 0.4190 1.0000\n As As10 1.0000 0.5000 0.3977 0.5810 1.0000\n As As11 1.0000 0.0000 0.2176 0.2334 1.0000\n As As12 1.0000 0.0000 0.0369 0.6002 1.0000\n As As13 1.0000 0.5000 0.2824 0.7334 1.0000\n As As14 1.0000 0.5000 0.4631 0.1002 1.0000\n As As15 1.0000 0.6657 0.0662 0.1013 1.0000\n As As16 1.0000 0.0000 0.8977 0.9190 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7c05e10e-6de6-4a58-9480-bd83b1b897b7", "mp_id": "mp-672972", "action_prompt": "Rotate all surrounding atoms within 1.7046 angstrom of the center atom at index 24 by 193.6046 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn(PO3)3\n_chemical_formula_sum 'Sn4 P12 O36'\n_cell_volume 825.2706\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2354 0.7372 0.2711 1\n Sn Sn1 1 0.7646 0.2628 0.7289 1\n Sn Sn2 1 0.6985 0.8621 0.8083 1\n Sn Sn3 1 0.3015 0.1379 0.1917 1\n P P4 1 0.6196 0.9765 0.3732 1\n P P5 1 0.8498 0.4912 0.1072 1\n P P6 1 0.1502 0.5088 0.8928 1\n P P7 1 0.7956 0.0378 0.1912 1\n P P8 1 0.6843 0.4441 0.2987 1\n P P9 1 0.5789 0.6842 0.4014 1\n P P10 1 0.3157 0.5559 0.7013 1\n P P11 1 0.2044 0.9622 0.8088 1\n P P12 1 0.3804 0.0235 0.6268 1\n P P13 1 0.4211 0.3158 0.5986 1\n P P14 1 0.9023 0.7861 0.0992 1\n P P15 1 0.0977 0.2139 0.9008 1\n O O16 1 0.3907 0.4279 0.7208 1\n O O17 1 0.1682 0.4934 0.5583 1\n O O18 1 0.3453 0.3071 0.4479 1\n O O19 1 0.3916 0.6425 0.3335 1\n O O20 1 0.0684 0.8137 0.6922 1\n O O21 1 0.7280 0.1297 0.5138 1\n O O22 1 0.4333 0.9280 0.3178 1\n O O23 1 0.1960 0.3709 0.9028 1\n O O24 1 0.7022 0.9992 0.0283 1\n O O25 1 0.3323 0.1528 0.5984 1\n O O26 1 0.5667 0.0720 0.6822 1\n O O27 1 0.8505 0.7693 0.9425 1\n O O28 1 0.8108 0.3809 0.9518 1\n O O29 1 0.4660 0.7028 0.7635 1\n O O30 1 0.6472 0.9839 0.2387 1\n O O31 1 0.8318 0.5066 0.4417 1\n O O32 1 0.6547 0.6929 0.5521 1\n O O33 1 0.1892 0.6191 0.0482 1\n O O34 1 0.9701 0.4406 0.7730 1\n O O35 1 0.1495 0.2307 0.0575 1\n O O36 1 0.9316 0.1863 0.3079 1\n O O37 1 0.1489 0.1034 0.8037 1\n O O38 1 0.8511 0.8966 0.1963 1\n O O39 1 0.0299 0.5594 0.2270 1\n O O40 1 0.6084 0.3575 0.6665 1\n O O41 1 0.3528 0.0161 0.7613 1\n O O42 1 0.6093 0.5721 0.2792 1\n O O43 1 0.9116 0.1640 0.8094 1\n O O44 1 0.2720 0.8703 0.4862 1\n O O45 1 0.2978 0.0008 0.9717 1\n O O46 1 0.5340 0.2972 0.2365 1\n O O47 1 0.8040 0.6291 0.0972 1\n O O48 1 0.2752 0.5892 0.8480 1\n O O49 1 0.6677 0.8472 0.4016 1\n O O50 1 0.0884 0.8360 0.1906 1\n O O51 1 0.7248 0.4108 0.1520 1\n", "output": "data_image0\n_chemical_formula_structural Sn4P12O36\n_chemical_formula_sum \"Sn4 P12 O36\"\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2354 0.7372 0.2711 1.0000\n Sn Sn2 1.0000 0.7646 0.2628 0.7289 1.0000\n Sn Sn3 1.0000 0.6985 0.8621 0.8083 1.0000\n Sn Sn4 1.0000 0.3015 0.1379 0.1917 1.0000\n P P1 1.0000 0.6196 0.9765 0.3732 1.0000\n P P2 1.0000 0.8498 0.4912 0.1072 1.0000\n P P3 1.0000 0.1502 0.5088 0.8928 1.0000\n P P4 1.0000 0.0793 0.7729 0.5995 1.0000\n P P5 1.0000 0.6843 0.4441 0.2987 1.0000\n P P6 1.0000 0.5789 0.6842 0.4014 1.0000\n P P7 1.0000 0.3157 0.5559 0.7013 1.0000\n P P8 1.0000 0.2044 0.9622 0.8088 1.0000\n P P9 1.0000 0.3804 0.0235 0.6268 1.0000\n P P10 1.0000 0.4211 0.3158 0.5986 1.0000\n P P11 1.0000 0.9023 0.7861 0.0992 1.0000\n P P12 1.0000 0.0977 0.2139 0.9008 1.0000\n O O1 1.0000 0.3907 0.4279 0.7208 1.0000\n O O2 1.0000 0.1682 0.4934 0.5583 1.0000\n O O3 1.0000 0.3453 0.3071 0.4479 1.0000\n O O4 1.0000 0.3916 0.6425 0.3335 1.0000\n O O5 1.0000 0.0684 0.8137 0.6922 1.0000\n O O6 1.0000 0.7280 0.1297 0.5138 1.0000\n O O7 1.0000 0.4333 0.9280 0.3178 1.0000\n O O8 1.0000 0.1960 0.3709 0.9028 1.0000\n O O9 1.0000 0.7022 0.9992 0.0283 1.0000\n O O10 1.0000 0.3323 0.1528 0.5984 1.0000\n O O11 1.0000 0.5667 0.0720 0.6822 1.0000\n O O12 1.0000 0.8505 0.7693 0.9425 1.0000\n O O13 1.0000 0.8108 0.3809 0.9518 1.0000\n O O14 1.0000 0.4660 0.7028 0.7635 1.0000\n O O15 1.0000 0.6472 0.9839 0.2387 1.0000\n O O16 1.0000 0.8318 0.5066 0.4417 1.0000\n O O17 1.0000 0.6547 0.6929 0.5521 1.0000\n O O18 1.0000 0.1892 0.6191 0.0482 1.0000\n O O19 1.0000 0.9701 0.4406 0.7730 1.0000\n O O20 1.0000 0.1495 0.2307 0.0575 1.0000\n O O21 1.0000 0.9316 0.1863 0.3079 1.0000\n O O22 1.0000 0.1489 0.1034 0.8037 1.0000\n O O23 1.0000 0.8511 0.8966 0.1963 1.0000\n O O24 1.0000 0.0299 0.5594 0.2270 1.0000\n O O25 1.0000 0.6084 0.3575 0.6665 1.0000\n O O26 1.0000 0.3528 0.0161 0.7613 1.0000\n O O27 1.0000 0.6093 0.5721 0.2792 1.0000\n O O28 1.0000 0.9116 0.1640 0.8094 1.0000\n O O29 1.0000 0.2720 0.8703 0.4862 1.0000\n O O30 1.0000 0.2978 0.0008 0.9717 1.0000\n O O31 1.0000 0.5340 0.2972 0.2365 1.0000\n O O32 1.0000 0.8040 0.6291 0.0972 1.0000\n O O33 1.0000 0.2752 0.5892 0.8480 1.0000\n O O34 1.0000 0.6677 0.8472 0.4016 1.0000\n O O35 1.0000 0.0884 0.8360 0.1906 1.0000\n O O36 1.0000 0.7248 0.4108 0.1520 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9aa483f9-c75b-496c-93ec-c100e50a017a", "mp_id": "mp-6745", "action_prompt": "Rotate all surrounding atoms within 3.3851 angstrom of the center atom at index 4 by 260.1227 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiGa(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGa(SiO3)2\n_chemical_formula_sum 'Li2 Ga2 Si4 O12'\n_cell_volume 211.6728\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7415 0.2585 0.7500 1\n Li Li1 1 0.2585 0.7415 0.2500 1\n Ga Ga2 1 0.1014 0.8986 0.7500 1\n Ga Ga3 1 0.8986 0.1014 0.2500 1\n Si Si4 1 0.6129 0.7941 0.7624 1\n Si Si5 1 0.3871 0.2059 0.2376 1\n Si Si6 1 0.7941 0.6129 0.2624 1\n Si Si7 1 0.2059 0.3871 0.7376 1\n O O8 1 0.3558 0.3549 0.9486 1\n O O9 1 0.3549 0.3558 0.4486 1\n O O10 1 0.6442 0.6451 0.0514 1\n O O11 1 0.6451 0.6442 0.5514 1\n O O12 1 0.9704 0.8017 0.1440 1\n O O13 1 0.6273 0.1078 0.1715 1\n O O14 1 0.0296 0.1983 0.8560 1\n O O15 1 0.8017 0.9704 0.6440 1\n O O16 1 0.1983 0.0296 0.3560 1\n O O17 1 0.3727 0.8922 0.8285 1\n O O18 1 0.1078 0.6273 0.6715 1\n O O19 1 0.8922 0.3727 0.3285 1\n", "output": "data_image0\n_chemical_formula_structural Li2Ga2Si4O12\n_chemical_formula_sum \"Li2 Ga2 Si4 O12\"\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0742 0.8229 0.7500 1.0000\n Li Li2 1.0000 0.5895 0.3872 0.2500 1.0000\n Ga Ga1 1.0000 0.7480 0.2771 0.7500 1.0000\n Ga Ga2 1.0000 0.9157 0.9330 0.2500 1.0000\n Si Si1 1.0000 0.6129 0.7941 0.7624 1.0000\n Si Si2 1.0000 0.3871 0.2059 0.2376 1.0000\n Si Si3 1.0000 0.4289 0.8870 0.2624 1.0000\n Si Si4 1.0000 0.2059 0.3871 0.7376 1.0000\n O O1 1.0000 0.1907 0.0901 0.9486 1.0000\n O O2 1.0000 0.3549 0.3558 0.4486 1.0000\n O O3 1.0000 0.4730 0.1200 0.0514 1.0000\n O O4 1.0000 0.4652 0.8978 0.5514 1.0000\n O O5 1.0000 0.9704 0.8017 0.1440 1.0000\n O O6 1.0000 0.9397 0.2349 0.1715 1.0000\n O O7 1.0000 0.0296 0.1983 0.8560 1.0000\n O O8 1.0000 0.7777 0.6097 0.6440 1.0000\n O O9 1.0000 0.1983 0.0296 0.3560 1.0000\n O O10 1.0000 0.7240 0.9752 0.8285 1.0000\n O O11 1.0000 0.4798 0.3821 0.6715 1.0000\n O O12 1.0000 0.8922 0.3727 0.3285 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "17184c36-4eb6-4837-ad9a-910d4b9fe91d", "mp_id": "mp-675118", "action_prompt": "Rotate all surrounding atoms within 3.6436 angstrom of the center atom at index 6 by 218.0385 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y2Th8O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Th8O19\n_chemical_formula_sum 'Y2 Th8 O19'\n_cell_volume 437.4443\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0091 0.0004 0.9942 1\n Y Y1 1 0.5013 0.4923 0.1057 1\n Th Th2 1 0.0028 0.9988 0.1979 1\n Th Th3 1 0.5030 0.5016 0.2991 1\n Th Th4 1 0.0011 0.0022 0.3995 1\n Th Th5 1 0.5005 0.5028 0.4997 1\n Th Th6 1 0.9994 0.0032 0.6001 1\n Th Th7 1 0.4974 0.5023 0.7003 1\n Th Th8 1 0.9985 0.0003 0.8010 1\n Th Th9 1 0.5024 0.5002 0.9020 1\n O O10 1 0.0034 0.5002 0.2464 1\n O O11 1 0.5019 0.0019 0.3498 1\n O O12 1 0.0002 0.5021 0.4497 1\n O O13 1 0.5002 0.0030 0.5498 1\n O O14 1 0.9980 0.5034 0.6504 1\n O O15 1 0.4965 0.0014 0.7499 1\n O O16 1 0.0004 0.4995 0.8537 1\n O O17 1 0.5051 1.0000 0.9471 1\n O O18 1 0.4998 0.9992 0.8490 1\n O O19 1 0.0054 0.5002 0.9589 1\n O O20 1 0.4971 0.0037 0.0499 1\n O O21 1 0.5025 0.9962 0.1528 1\n O O22 1 0.0021 0.4957 0.1411 1\n O O23 1 0.5039 0.0007 0.2508 1\n O O24 1 0.0025 0.5018 0.3487 1\n O O25 1 0.5006 0.0023 0.4497 1\n O O26 1 0.0005 0.5032 0.5500 1\n O O27 1 0.4988 0.0032 0.6499 1\n O O28 1 0.9967 0.5010 0.7514 1\n", "output": "data_image0\n_chemical_formula_structural Y2Th8O19\n_chemical_formula_sum \"Y2 Th8 O19\"\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0091 0.0004 0.9942 1.0000\n Y Y2 1.0000 0.5013 0.4923 0.1057 1.0000\n Th Th1 1.0000 0.0028 0.9988 0.1979 1.0000\n Th Th2 1.0000 0.5030 0.5016 0.2991 1.0000\n Th Th3 1.0000 0.0011 0.0022 0.3995 1.0000\n Th Th4 1.0000 0.5005 0.5028 0.4997 1.0000\n Th Th5 1.0000 0.9994 0.0032 0.6001 1.0000\n Th Th6 1.0000 0.4974 0.5023 0.7003 1.0000\n Th Th7 1.0000 0.9985 0.0003 0.8010 1.0000\n Th Th8 1.0000 0.5024 0.5002 0.9020 1.0000\n O O1 1.0000 0.0034 0.5002 0.2464 1.0000\n O O2 1.0000 0.5019 0.0019 0.3498 1.0000\n O O3 1.0000 0.0002 0.5021 0.4497 1.0000\n O O4 1.0000 0.6114 0.0031 0.5963 1.0000\n O O5 1.0000 0.7819 0.5032 0.5604 1.0000\n O O6 1.0000 0.4965 0.0014 0.7499 1.0000\n O O7 1.0000 0.0004 0.4995 0.8537 1.0000\n O O8 1.0000 0.5051 1.0000 0.9471 1.0000\n O O9 1.0000 0.4998 0.9992 0.8490 1.0000\n O O10 1.0000 0.0054 0.5002 0.9589 1.0000\n O O11 1.0000 0.4971 0.0037 0.0499 1.0000\n O O12 1.0000 0.5025 0.9962 0.1528 1.0000\n O O13 1.0000 0.0021 0.4957 0.1411 1.0000\n O O14 1.0000 0.5039 0.0007 0.2508 1.0000\n O O15 1.0000 0.0025 0.5018 0.3487 1.0000\n O O16 1.0000 0.5006 0.0023 0.4497 1.0000\n O O17 1.0000 0.0038 0.5032 0.5525 1.0000\n O O18 1.0000 0.1768 0.0029 0.5172 1.0000\n O O19 1.0000 0.9967 0.5010 0.7514 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "542a942d-0a09-4100-bfbc-bc306e2e61bb", "mp_id": "mp-675519", "action_prompt": "Rotate all surrounding atoms within 3.5454 angstrom of the center atom at index 35 by 266.2762 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tl3In7Se10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3In7Se10\n_chemical_formula_sum 'Tl6 In14 Se20'\n_cell_volume 1173.1839\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2502 0.4998 0.7500 1\n Tl Tl1 1 0.6511 0.1003 0.9496 1\n Tl Tl2 1 0.3489 0.8997 0.0504 1\n Tl Tl3 1 0.7498 0.5002 0.2500 1\n Tl Tl4 1 0.8491 0.8994 0.5503 1\n Tl Tl5 1 0.1509 0.1006 0.4497 1\n In In6 1 0.5496 0.2000 0.6499 1\n In In7 1 0.9499 0.8002 0.8501 1\n In In8 1 0.2496 0.0001 0.7500 1\n In In9 1 0.3505 0.3999 0.0501 1\n In In10 1 0.5498 0.6998 0.6501 1\n In In11 1 0.6495 0.6001 0.9499 1\n In In12 1 0.7504 0.9999 0.2500 1\n In In13 1 0.9502 0.3001 0.8500 1\n In In14 1 0.0501 0.1998 0.1499 1\n In In15 1 0.0498 0.6999 0.1500 1\n In In16 1 0.1501 0.6002 0.4500 1\n In In17 1 0.4504 0.8000 0.3501 1\n In In18 1 0.4502 0.3001 0.3499 1\n In In19 1 0.8499 0.3998 0.5500 1\n Se Se20 1 0.6420 0.0308 0.7346 1\n Se Se21 1 0.7350 0.4385 0.7038 1\n Se Se22 1 0.0410 0.6302 0.9350 1\n Se Se23 1 0.1340 0.0389 0.9033 1\n Se Se24 1 0.0650 0.7619 0.6963 1\n Se Se25 1 0.1580 0.1695 0.6664 1\n Se Se26 1 0.4417 0.2316 0.1353 1\n Se Se27 1 0.4654 0.3617 0.8962 1\n Se Se28 1 0.5346 0.6383 0.1038 1\n Se Se29 1 0.5583 0.7684 0.8647 1\n Se Se30 1 0.8420 0.8305 0.3336 1\n Se Se31 1 0.8660 0.9611 0.0967 1\n Se Se32 1 0.9350 0.2381 0.3037 1\n Se Se33 1 0.9590 0.3698 0.0650 1\n Se Se34 1 0.2432 0.4317 0.5341 1\n Se Se35 1 0.2650 0.5615 0.2962 1\n Se Se36 1 0.3359 0.8373 0.5040 1\n Se Se37 1 0.3580 0.9692 0.2654 1\n Se Se38 1 0.6641 0.1627 0.4960 1\n Se Se39 1 0.7568 0.5683 0.4659 1\n", "output": "data_image0\n_chemical_formula_structural Tl6In14Se20\n_chemical_formula_sum \"Tl6 In14 Se20\"\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2502 0.4998 0.7500 1.0000\n Tl Tl2 1.0000 0.6511 0.1003 0.9496 1.0000\n Tl Tl3 1.0000 0.3489 0.8997 0.0504 1.0000\n Tl Tl4 1.0000 0.3676 0.8655 0.2500 1.0000\n Tl Tl5 1.0000 0.8491 0.8994 0.5503 1.0000\n Tl Tl6 1.0000 0.1509 0.1006 0.4497 1.0000\n In In1 1.0000 0.5496 0.2000 0.6499 1.0000\n In In2 1.0000 0.9499 0.8002 0.8501 1.0000\n In In3 1.0000 0.2496 0.0001 0.7500 1.0000\n In In4 1.0000 0.3505 0.3999 0.0501 1.0000\n In In5 1.0000 0.5498 0.6998 0.6501 1.0000\n In In6 1.0000 0.6495 0.6001 0.9499 1.0000\n In In7 1.0000 0.7504 0.9999 0.2500 1.0000\n In In8 1.0000 0.9502 0.3001 0.8500 1.0000\n In In9 1.0000 0.0501 0.1998 0.1499 1.0000\n In In10 1.0000 0.9315 0.3490 0.1500 1.0000\n In In11 1.0000 0.2962 0.5320 0.4500 1.0000\n In In12 1.0000 0.9316 0.6487 0.3501 1.0000\n In In13 1.0000 0.7326 0.7493 0.3499 1.0000\n In In14 1.0000 0.8499 0.3998 0.5500 1.0000\n Se Se1 1.0000 0.6420 0.0308 0.7346 1.0000\n Se Se2 1.0000 0.7350 0.4385 0.7038 1.0000\n Se Se3 1.0000 0.0410 0.6302 0.9350 1.0000\n Se Se4 1.0000 0.1340 0.0389 0.9033 1.0000\n Se Se5 1.0000 0.0650 0.7619 0.6963 1.0000\n Se Se6 1.0000 0.1580 0.1695 0.6664 1.0000\n Se Se7 1.0000 0.4417 0.2316 0.1353 1.0000\n Se Se8 1.0000 0.4654 0.3617 0.8962 1.0000\n Se Se9 1.0000 0.5346 0.6383 0.1038 1.0000\n Se Se10 1.0000 0.5583 0.7684 0.8647 1.0000\n Se Se11 1.0000 0.8420 0.8305 0.3336 1.0000\n Se Se12 1.0000 0.8660 0.9611 0.0967 1.0000\n Se Se13 1.0000 0.9350 0.2381 0.3037 1.0000\n Se Se14 1.0000 0.9590 0.3698 0.0650 1.0000\n Se Se15 1.0000 0.2432 0.4317 0.5341 1.0000\n Se Se16 1.0000 0.2650 0.5615 0.2962 1.0000\n Se Se17 1.0000 0.3359 0.8373 0.5040 1.0000\n Se Se18 1.0000 0.3580 0.9692 0.2654 1.0000\n Se Se19 1.0000 0.6641 0.1627 0.4960 1.0000\n Se Se20 1.0000 0.7568 0.5683 0.4659 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3b8ffb27-db4f-4dfe-9f05-f8226cacdd7e", "mp_id": "mp-675778", "action_prompt": "Rotate all surrounding atoms within 2.6727 angstrom of the center atom at index 6 by 311.7534 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaY2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaY2F7\n_chemical_formula_sum 'Na1 Y2 F7'\n_cell_volume 147.0870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Y Y1 1 0.5865 0.5865 0.2926 1\n Y Y2 1 0.4135 0.4135 0.7074 1\n F F3 1 0.2383 0.2383 0.3344 1\n F F4 1 0.0661 0.0661 0.7559 1\n F F5 1 0.5000 0.5000 0.5000 1\n F F6 1 0.7617 0.7617 0.6656 1\n F F7 1 0.6423 0.6423 0.0924 1\n F F8 1 0.3577 0.3577 0.9076 1\n F F9 1 0.9339 0.9339 0.2441 1\n", "output": "data_image0\n_chemical_formula_structural NaY2F7\n_chemical_formula_sum \"Na1 Y2 F7\"\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y1 1.0000 0.5865 0.5865 0.2926 1.0000\n Y Y2 1.0000 0.2880 0.6005 0.7742 1.0000\n F F1 1.0000 0.2383 0.2383 0.3344 1.0000\n F F2 1.0000 0.8086 0.4558 0.8865 1.0000\n F F3 1.0000 0.5000 0.5000 0.5000 1.0000\n F F4 1.0000 0.7617 0.7617 0.6656 1.0000\n F F5 1.0000 0.6423 0.6423 0.0924 1.0000\n F F6 1.0000 0.3577 0.3577 0.9076 1.0000\n F F7 1.0000 0.9339 0.9339 0.2441 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fb502de9-2b5e-4cbc-968f-1ad8e9236784", "mp_id": "mp-676", "action_prompt": "Rotate all surrounding atoms within 2.6450 angstrom of the center atom at index 11 by 282.4436 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CaN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN6\n_chemical_formula_sum 'Ca2 N12'\n_cell_volume 185.2126\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6250 0.7500 0.7500 1\n Ca Ca1 1 0.3750 0.2500 0.2500 1\n N N2 1 0.8345 0.3870 0.4970 1\n N N3 1 0.2184 0.1130 0.0030 1\n N N4 1 0.0004 0.2500 0.9992 1\n N N5 1 0.7496 0.2500 0.5008 1\n N N6 1 0.9996 0.7500 0.0008 1\n N N7 1 0.2504 0.7500 0.4992 1\n N N8 1 0.3314 0.8870 0.5030 1\n N N9 1 0.2215 0.6130 0.9970 1\n N N10 1 0.7816 0.8870 0.9970 1\n N N11 1 0.1655 0.6130 0.5030 1\n N N12 1 0.6686 0.1130 0.4970 1\n N N13 1 0.7785 0.3870 0.0030 1\n", "output": "data_image0\n_chemical_formula_structural Ca2N12\n_chemical_formula_sum \"Ca2 N12\"\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6470 0.7500 0.2255 1.0000\n Ca Ca2 1.0000 0.6386 0.2500 0.3473 1.0000\n N N1 1.0000 0.8345 0.3870 0.4970 1.0000\n N N2 1.0000 0.2184 0.1130 0.0030 1.0000\n N N3 1.0000 0.0004 0.2500 0.9992 1.0000\n N N4 1.0000 0.7496 0.2500 0.5008 1.0000\n N N5 1.0000 0.9996 0.7500 0.0008 1.0000\n N N6 1.0000 0.0559 0.7500 0.6578 1.0000\n N N7 1.0000 0.9382 0.8870 0.8142 1.0000\n N N8 1.0000 0.2215 0.6130 0.9970 1.0000\n N N9 1.0000 0.7816 0.8870 0.9970 1.0000\n N N10 1.0000 0.1655 0.6130 0.5030 1.0000\n N N11 1.0000 0.6686 0.1130 0.4970 1.0000\n N N12 1.0000 0.7785 0.3870 0.0030 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f20ae3de-9a34-4238-8001-6cad76222b6c", "mp_id": "mp-676275", "action_prompt": "Rotate all surrounding atoms within 3.9936 angstrom of the center atom at index 13 by 157.9137 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Nd2Pb5F16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Pb5F16\n_chemical_formula_sum 'Nd2 Pb5 F16'\n_cell_volume 374.3377\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0533 0.0533 0.3080 1\n Nd Nd1 1 0.6440 0.6440 0.1599 1\n Pb Pb2 1 0.0346 0.0346 0.0166 1\n Pb Pb3 1 0.4297 0.4297 0.8719 1\n Pb Pb4 1 0.8105 0.8105 0.7315 1\n Pb Pb5 1 0.6766 0.6766 0.4502 1\n Pb Pb6 1 0.3064 0.3064 0.5874 1\n F F7 1 0.7764 0.7764 0.8342 1\n F F8 1 0.0845 0.0845 0.9070 1\n F F9 1 0.1825 0.1825 0.6988 1\n F F10 1 0.4869 0.4869 0.7700 1\n F F11 1 0.6600 0.6600 0.6228 1\n F F12 1 0.0157 0.0157 0.5499 1\n F F13 1 0.0222 0.0222 0.4069 1\n F F14 1 0.3438 0.3438 0.4804 1\n F F15 1 0.6782 0.6782 0.2539 1\n F F16 1 0.3724 0.3724 0.3097 1\n F F17 1 0.7022 0.7022 0.3537 1\n F F18 1 0.0008 0.0008 0.1152 1\n F F19 1 0.0174 0.0174 0.2147 1\n F F20 1 0.3254 0.3254 0.1587 1\n F F21 1 0.3758 0.3758 0.9829 1\n F F22 1 0.6863 0.6863 0.0598 1\n", "output": "data_image0\n_chemical_formula_structural Nd2Pb5F16\n_chemical_formula_sum \"Nd2 Pb5 F16\"\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.1357 0.7376 0.4984 1.0000\n Nd Nd2 1.0000 0.6440 0.6440 0.1599 1.0000\n Pb Pb1 1.0000 0.0346 0.0346 0.0166 1.0000\n Pb Pb2 1.0000 0.4297 0.4297 0.8719 1.0000\n Pb Pb3 1.0000 0.8105 0.8105 0.7315 1.0000\n Pb Pb4 1.0000 0.3266 0.5384 0.3303 1.0000\n Pb Pb5 1.0000 0.3064 0.3064 0.5874 1.0000\n F F1 1.0000 0.7764 0.7764 0.8342 1.0000\n F F2 1.0000 0.0845 0.0845 0.9070 1.0000\n F F3 1.0000 0.1825 0.1825 0.6988 1.0000\n F F4 1.0000 0.4869 0.4869 0.7700 1.0000\n F F5 1.0000 0.6600 0.6600 0.6228 1.0000\n F F6 1.0000 0.9358 0.3989 0.2725 1.0000\n F F7 1.0000 0.0222 0.0222 0.4069 1.0000\n F F8 1.0000 0.6364 0.9198 0.3201 1.0000\n F F9 1.0000 0.6782 0.6782 0.2539 1.0000\n F F10 1.0000 0.7817 0.4513 0.4794 1.0000\n F F11 1.0000 0.4277 0.2649 0.4199 1.0000\n F F12 1.0000 0.0008 0.0008 0.1152 1.0000\n F F13 1.0000 0.0174 0.0174 0.2147 1.0000\n F F14 1.0000 0.3254 0.3254 0.1587 1.0000\n F F15 1.0000 0.3758 0.3758 0.9829 1.0000\n F F16 1.0000 0.6863 0.6863 0.0598 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "236e73a9-43d7-4efb-a7b6-33479172b85e", "mp_id": "mp-676816", "action_prompt": "Rotate all surrounding atoms within 2.6805 angstrom of the center atom at index 0 by 150.0179 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2PbF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2PbF8\n_chemical_formula_sum 'La2 Pb1 F8'\n_cell_volume 164.0541\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6435 0.6514 0.3257 1\n La La1 1 0.3319 0.3162 0.6571 1\n Pb Pb2 1 0.0252 0.9901 0.0115 1\n F F3 1 0.0517 0.6665 0.1456 1\n F F4 1 0.8018 0.5639 0.6302 1\n F F5 1 0.5974 0.0508 0.3363 1\n F F6 1 0.4965 0.2839 0.0181 1\n F F7 1 0.2508 0.8755 0.5371 1\n F F8 1 0.1417 0.3797 0.3477 1\n F F9 1 0.8705 0.1734 0.7397 1\n F F10 1 0.4503 0.7181 0.9176 1\n", "output": "data_image0\n_chemical_formula_structural La2PbF8\n_chemical_formula_sum \"La2 Pb1 F8\"\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6435 0.6514 0.3257 1.0000\n La La2 1.0000 0.3319 0.3162 0.6571 1.0000\n Pb Pb1 1.0000 0.0252 0.9901 0.0115 1.0000\n F F1 1.0000 0.9165 0.3007 0.1456 1.0000\n F F2 1.0000 0.9594 0.0076 0.6302 1.0000\n F F3 1.0000 0.1327 0.1615 0.3363 1.0000\n F F4 1.0000 0.6439 0.6893 0.0181 1.0000\n F F5 1.0000 0.0933 0.4799 0.5371 1.0000\n F F6 1.0000 0.3051 0.7293 0.3477 1.0000\n F F7 1.0000 0.8705 0.1734 0.7397 1.0000\n F F8 1.0000 0.4503 0.7181 0.9176 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b2521290-19db-469d-8a35-dfae3fb982e8", "mp_id": "mp-676881", "action_prompt": "Rotate all surrounding atoms within 2.4426 angstrom of the center atom at index 0 by 96.4457 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ho4Zr3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho4Zr3O12\n_chemical_formula_sum 'Ho8 Zr6 O24'\n_cell_volume 493.4561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3880 0.8652 0.0981 1\n Ho Ho1 1 0.3101 0.6097 0.8183 1\n Ho Ho2 1 0.2977 0.6105 0.3189 1\n Ho Ho3 1 0.8583 0.6930 0.4475 1\n Ho Ho4 1 0.6899 0.3903 0.1817 1\n Ho Ho5 1 0.1417 0.3070 0.5525 1\n Ho Ho6 1 0.6120 0.1348 0.9019 1\n Ho Ho7 1 0.7023 0.3895 0.6811 1\n Zr Zr8 1 0.9919 0.9938 0.2474 1\n Zr Zr9 1 0.3917 0.8568 0.5946 1\n Zr Zr10 1 0.0081 0.0062 0.7526 1\n Zr Zr11 1 0.8537 0.6755 0.9468 1\n Zr Zr12 1 0.1463 0.3245 0.0532 1\n Zr Zr13 1 0.6083 0.1432 0.4054 1\n O O14 1 0.3207 0.9426 0.7841 1\n O O15 1 0.0327 0.8929 0.0890 1\n O O16 1 0.3163 0.9621 0.2953 1\n O O17 1 0.0751 0.9225 0.5937 1\n O O18 1 0.5886 0.8193 0.9622 1\n O O19 1 0.9248 0.6945 0.7919 1\n O O20 1 0.1730 0.5760 0.9659 1\n O O21 1 0.5663 0.8314 0.4621 1\n O O22 1 0.4084 0.5670 0.1579 1\n O O23 1 0.9261 0.6822 0.2788 1\n O O24 1 0.1853 0.5936 0.4705 1\n O O25 1 0.5916 0.4330 0.8421 1\n O O26 1 0.4290 0.5841 0.6580 1\n O O27 1 0.8270 0.4240 0.0341 1\n O O28 1 0.0752 0.3055 0.2081 1\n O O29 1 0.5710 0.4159 0.3420 1\n O O30 1 0.4114 0.1807 0.0378 1\n O O31 1 0.8147 0.4064 0.5295 1\n O O32 1 0.0739 0.3178 0.7212 1\n O O33 1 0.4337 0.1686 0.5379 1\n O O34 1 0.9673 0.1071 0.9110 1\n O O35 1 0.6793 0.0574 0.2159 1\n O O36 1 0.9249 0.0775 0.4063 1\n O O37 1 0.6837 0.0379 0.7047 1\n", "output": "data_image0\n_chemical_formula_structural Ho8Zr6O24\n_chemical_formula_sum \"Ho8 Zr6 O24\"\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.3880 0.8652 0.0981 1.0000\n Ho Ho2 1.0000 0.3101 0.6097 0.8183 1.0000\n Ho Ho3 1.0000 0.2977 0.6105 0.3189 1.0000\n Ho Ho4 1.0000 0.8583 0.6930 0.4475 1.0000\n Ho Ho5 1.0000 0.6899 0.3903 0.1817 1.0000\n Ho Ho6 1.0000 0.1417 0.3070 0.5525 1.0000\n Ho Ho7 1.0000 0.6120 0.1348 0.9019 1.0000\n Ho Ho8 1.0000 0.7023 0.3895 0.6811 1.0000\n Zr Zr1 1.0000 0.9919 0.9938 0.2474 1.0000\n Zr Zr2 1.0000 0.3917 0.8568 0.5946 1.0000\n Zr Zr3 1.0000 0.0081 0.0062 0.7526 1.0000\n Zr Zr4 1.0000 0.8537 0.6755 0.9468 1.0000\n Zr Zr5 1.0000 0.1463 0.3245 0.0532 1.0000\n Zr Zr6 1.0000 0.6083 0.1432 0.4054 1.0000\n O O1 1.0000 0.3207 0.9426 0.7841 1.0000\n O O2 1.0000 0.4865 0.9666 0.2817 1.0000\n O O3 1.0000 0.3163 0.9621 0.2953 1.0000\n O O4 1.0000 0.0751 0.9225 0.5937 1.0000\n O O5 1.0000 0.9781 0.4655 0.0373 1.0000\n O O6 1.0000 0.9248 0.6945 0.7919 1.0000\n O O7 1.0000 0.0614 0.2944 0.2296 1.0000\n O O8 1.0000 0.5663 0.8314 0.4621 1.0000\n O O9 1.0000 0.4325 0.5317 0.0657 1.0000\n O O10 1.0000 0.9261 0.6822 0.2788 1.0000\n O O11 1.0000 0.1853 0.5936 0.4705 1.0000\n O O12 1.0000 0.5916 0.4330 0.8421 1.0000\n O O13 1.0000 0.4290 0.5841 0.6580 1.0000\n O O14 1.0000 0.8270 0.4240 0.0341 1.0000\n O O15 1.0000 0.0752 0.3055 0.2081 1.0000\n O O16 1.0000 0.5710 0.4159 0.3420 1.0000\n O O17 1.0000 0.1172 0.1759 0.0253 1.0000\n O O18 1.0000 0.8147 0.4064 0.5295 1.0000\n O O19 1.0000 0.0739 0.3178 0.7212 1.0000\n O O20 1.0000 0.4337 0.1686 0.5379 1.0000\n O O21 1.0000 0.9673 0.1071 0.9110 1.0000\n O O22 1.0000 0.3502 0.9317 0.8872 1.0000\n O O23 1.0000 0.9249 0.0775 0.4063 1.0000\n O O24 1.0000 0.6837 0.0379 0.7047 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9cb21f00-b734-44bc-b5de-a14024f4ff53", "mp_id": "mp-677725", "action_prompt": "Rotate all surrounding atoms within 3.9290 angstrom of the center atom at index 37 by 256.6751 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_SrLa11Mg3Ga9O34\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLa11Mg3Ga9O34\n_chemical_formula_sum 'Sr1 La11 Mg3 Ga9 O34'\n_cell_volume 741.0766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3272 0.3272 0.7975 1\n La La1 1 0.6892 0.6892 0.9649 1\n La La2 1 0.0055 0.0055 0.6252 1\n La La3 1 0.9848 0.9848 0.8731 1\n La La4 1 0.6702 0.6702 0.4605 1\n La La5 1 0.6527 0.6527 0.7047 1\n La La6 1 0.3368 0.3368 0.2933 1\n La La7 1 0.3304 0.3304 0.5384 1\n La La8 1 0.0045 0.0045 0.1263 1\n La La9 1 0.9963 0.9963 0.3734 1\n La La10 1 0.6631 0.6631 0.2073 1\n La La11 1 0.3362 0.3362 0.0399 1\n Mg Mg12 1 0.3116 0.3116 0.9193 1\n Mg Mg13 1 0.6783 0.6783 0.8276 1\n Mg Mg14 1 0.3492 0.3492 0.6608 1\n Ga Ga15 1 0.0038 0.0038 0.9998 1\n Ga Ga16 1 0.0009 0.0009 0.5000 1\n Ga Ga17 1 0.9778 0.9778 0.7542 1\n Ga Ga18 1 0.6664 0.6664 0.5846 1\n Ga Ga19 1 0.3333 0.3333 0.4162 1\n Ga Ga20 1 0.0000 0.0000 0.2499 1\n Ga Ga21 1 0.6664 0.6664 0.3335 1\n Ga Ga22 1 0.6681 0.6681 0.0847 1\n Ga Ga23 1 0.3334 0.3334 0.1669 1\n O O24 1 0.0269 0.5439 0.8700 1\n O O25 1 0.1439 0.6380 0.9669 1\n O O26 1 0.1276 0.1276 0.9458 1\n O O27 1 0.7178 0.2002 0.7007 1\n O O28 1 0.8096 0.2920 0.8004 1\n O O29 1 0.5439 0.0269 0.8700 1\n O O30 1 0.6380 0.1439 0.9669 1\n O O31 1 0.7957 0.7957 0.7717 1\n O O32 1 0.3633 0.8692 0.5334 1\n O O33 1 0.4617 0.9661 0.6360 1\n O O34 1 0.2002 0.7178 0.7007 1\n O O35 1 0.2920 0.8096 0.8004 1\n O O36 1 0.8573 0.8573 0.5561 1\n O O37 1 0.4773 0.4773 0.6068 1\n O O38 1 0.0317 0.5319 0.3670 1\n O O39 1 0.1347 0.6376 0.4657 1\n O O40 1 0.8692 0.3633 0.5334 1\n O O41 1 0.9661 0.4617 0.6360 1\n O O42 1 0.5282 0.5282 0.3891 1\n O O43 1 0.1398 0.1398 0.4440 1\n O O44 1 0.6992 0.1981 0.2002 1\n O O45 1 0.8016 0.3025 0.2994 1\n O O46 1 0.5319 0.0317 0.3670 1\n O O47 1 0.6376 0.1347 0.4657 1\n O O48 1 0.1950 0.1950 0.2224 1\n O O49 1 0.8058 0.8058 0.2778 1\n O O50 1 0.3695 0.8693 0.0349 1\n O O51 1 0.4696 0.9686 0.1334 1\n O O52 1 0.1981 0.6992 0.2002 1\n O O53 1 0.3025 0.8016 0.2994 1\n O O54 1 0.8611 0.8611 0.0545 1\n O O55 1 0.4728 0.4728 0.1113 1\n O O56 1 0.8693 0.3695 0.0349 1\n O O57 1 0.9686 0.4696 0.1334 1\n", "output": "data_image0\n_chemical_formula_structural SrLa11Mg3Ga9O34\n_chemical_formula_sum \"Sr1 La11 Mg3 Ga9 O34\"\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3272 0.3272 0.7975 1.0000\n La La1 1.0000 0.6892 0.6892 0.9649 1.0000\n La La2 1.0000 0.7908 0.0060 0.4613 1.0000\n La La3 1.0000 0.9848 0.9848 0.8731 1.0000\n La La4 1.0000 0.6702 0.6702 0.4605 1.0000\n La La5 1.0000 0.8624 0.6529 0.6368 1.0000\n La La6 1.0000 0.3368 0.3368 0.2933 1.0000\n La La7 1.0000 0.9274 0.3302 0.5785 1.0000\n La La8 1.0000 0.0045 0.0045 0.1263 1.0000\n La La9 1.0000 0.9963 0.9963 0.3734 1.0000\n La La10 1.0000 0.6631 0.6631 0.2073 1.0000\n La La11 1.0000 0.3362 0.3362 0.0399 1.0000\n Mg Mg1 1.0000 0.3116 0.3116 0.9193 1.0000\n Mg Mg2 1.0000 0.6783 0.6783 0.8276 1.0000\n Mg Mg3 1.0000 0.3292 0.3495 0.5560 1.0000\n Ga Ga1 1.0000 0.0038 0.0038 0.9998 1.0000\n Ga Ga2 1.0000 0.0009 0.0009 0.5000 1.0000\n Ga Ga3 1.0000 0.9778 0.9778 0.7542 1.0000\n Ga Ga4 1.0000 0.4219 0.6662 0.6685 1.0000\n Ga Ga5 1.0000 0.3333 0.3333 0.4162 1.0000\n Ga Ga6 1.0000 0.0000 0.0000 0.2499 1.0000\n Ga Ga7 1.0000 0.6664 0.6664 0.3335 1.0000\n Ga Ga8 1.0000 0.6681 0.6681 0.0847 1.0000\n Ga Ga9 1.0000 0.3334 0.3334 0.1669 1.0000\n O O1 1.0000 0.0269 0.5439 0.8700 1.0000\n O O2 1.0000 0.1439 0.6380 0.9669 1.0000\n O O3 1.0000 0.1276 0.1276 0.9458 1.0000\n O O4 1.0000 0.1469 0.2004 0.6054 1.0000\n O O5 1.0000 0.8096 0.2920 0.8004 1.0000\n O O6 1.0000 0.5439 0.0269 0.8700 1.0000\n O O7 1.0000 0.6380 0.1439 0.9669 1.0000\n O O8 1.0000 0.7957 0.7957 0.7717 1.0000\n O O9 1.0000 0.6096 0.8689 0.6402 1.0000\n O O10 1.0000 0.0389 0.9660 0.6460 1.0000\n O O11 1.0000 0.9458 0.7183 0.5541 1.0000\n O O12 1.0000 0.2920 0.8096 0.8004 1.0000\n O O13 1.0000 0.3952 0.8568 0.7322 1.0000\n O O14 1.0000 0.4773 0.4773 0.6068 1.0000\n O O15 1.0000 0.0317 0.5319 0.3670 1.0000\n O O16 1.0000 0.1347 0.6376 0.4657 1.0000\n O O17 1.0000 0.8061 0.3628 0.6903 1.0000\n O O18 1.0000 0.2349 0.4615 0.6959 1.0000\n O O19 1.0000 0.5282 0.5282 0.3891 1.0000\n O O20 1.0000 0.1398 0.1398 0.4440 1.0000\n O O21 1.0000 0.6992 0.1981 0.2002 1.0000\n O O22 1.0000 0.8016 0.3025 0.2994 1.0000\n O O23 1.0000 0.5319 0.0317 0.3670 1.0000\n O O24 1.0000 0.6376 0.1347 0.4657 1.0000\n O O25 1.0000 0.1950 0.1950 0.2224 1.0000\n O O26 1.0000 0.8058 0.8058 0.2778 1.0000\n O O27 1.0000 0.3695 0.8693 0.0349 1.0000\n O O28 1.0000 0.4696 0.9686 0.1334 1.0000\n O O29 1.0000 0.1981 0.6992 0.2002 1.0000\n O O30 1.0000 0.3025 0.8016 0.2994 1.0000\n O O31 1.0000 0.8611 0.8611 0.0545 1.0000\n O O32 1.0000 0.4728 0.4728 0.1113 1.0000\n O O33 1.0000 0.8693 0.3695 0.0349 1.0000\n O O34 1.0000 0.9686 0.4696 0.1334 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "966fc56c-4ac3-43e8-87a9-d27c51ada154", "mp_id": "mp-6800", "action_prompt": "Rotate all surrounding atoms within 3.9978 angstrom of the center atom at index 8 by 252.5200 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KLiSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSO4\n_chemical_formula_sum 'K2 Li2 S2 O8'\n_cell_volume 207.4739\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.1803 1\n K K1 1 0.0000 0.0000 0.6803 1\n Li Li2 1 0.3333 0.6667 0.4932 1\n Li Li3 1 0.6667 0.3333 0.9932 1\n S S4 1 0.3333 0.6667 0.8831 1\n S S5 1 0.6667 0.3333 0.3831 1\n O O6 1 0.9402 0.3395 0.4380 1\n O O7 1 0.6008 0.6605 0.9380 1\n O O8 1 0.6605 0.6008 0.4380 1\n O O9 1 0.3992 0.0598 0.4380 1\n O O10 1 0.3333 0.6667 0.7139 1\n O O11 1 0.6667 0.3333 0.2139 1\n O O12 1 0.3395 0.9402 0.9380 1\n O O13 1 0.0598 0.3992 0.9380 1\n", "output": "data_image0\n_chemical_formula_structural K2Li2S2O8\n_chemical_formula_sum \"K2 Li2 S2 O8\"\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6305 0.2610 0.2218 1.0000\n K K2 1.0000 0.1651 0.3302 0.0716 1.0000\n Li Li1 1.0000 0.2391 0.4782 0.4536 1.0000\n Li Li2 1.0000 0.6667 0.3333 0.9932 1.0000\n S S1 1.0000 0.3333 0.6667 0.8831 1.0000\n S S2 1.0000 0.8917 0.7834 0.3238 1.0000\n O O1 1.0000 0.1101 0.6793 0.3103 1.0000\n O O2 1.0000 0.6008 0.6605 0.9380 1.0000\n O O3 1.0000 0.6605 0.6008 0.4380 1.0000\n O O4 1.0000 0.7510 0.7633 0.1736 1.0000\n O O5 1.0000 0.0337 0.0674 0.3874 1.0000\n O O6 1.0000 0.0492 0.0984 0.3746 1.0000\n O O7 1.0000 0.3395 0.9402 0.9380 1.0000\n O O8 1.0000 0.0598 0.3992 0.9380 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "944c92ef-27cf-4002-8f96-d7dda9a5bbad", "mp_id": "mp-680260", "action_prompt": "Rotate all surrounding atoms within 2.9446 angstrom of the center atom at index 59 by 169.7989 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti45Se16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti45Se16\n_chemical_formula_sum 'Ti45 Se16'\n_cell_volume 1009.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2721 0.3436 0.5440 1\n Ti Ti1 1 0.6586 0.9325 0.3150 1\n Ti Ti2 1 0.6480 0.5303 0.2877 1\n Ti Ti3 1 0.6227 0.3327 0.2431 1\n Ti Ti4 1 0.4409 0.4407 0.8809 1\n Ti Ti5 1 0.3585 0.4701 0.7131 1\n Ti Ti6 1 0.3812 0.6679 0.7565 1\n Ti Ti7 1 0.4734 0.6317 0.9423 1\n Ti Ti8 1 0.5679 0.1657 0.1342 1\n Ti Ti9 1 0.9656 0.9552 0.9265 1\n Ti Ti10 1 0.7334 0.6580 0.4561 1\n Ti Ti11 1 0.5617 0.5589 0.1188 1\n Ti Ti12 1 0.6978 0.0999 0.4010 1\n Ti Ti13 1 0.1344 0.0662 0.2685 1\n Ti Ti14 1 0.7402 0.8609 0.4735 1\n Ti Ti15 1 0.3027 0.9008 0.5990 1\n Ti Ti16 1 0.7821 0.0197 0.5620 1\n Ti Ti17 1 0.1849 0.2514 0.3728 1\n Ti Ti18 1 0.7820 0.4856 0.5590 1\n Ti Ti19 1 0.1839 0.7955 0.3598 1\n Ti Ti20 1 0.2620 0.1398 0.5265 1\n Ti Ti21 1 0.9948 0.7963 0.9861 1\n Ti Ti22 1 0.0924 0.8751 0.1786 1\n Ti Ti23 1 0.0008 0.5001 0.9997 1\n Ti Ti24 1 0.8977 0.3364 0.7939 1\n Ti Ti25 1 0.9128 0.1253 0.8211 1\n Ti Ti26 1 0.9157 0.5507 0.8275 1\n Ti Ti27 1 0.0882 0.4494 0.1730 1\n Ti Ti28 1 0.5232 0.9088 0.0424 1\n Ti Ti29 1 0.4350 0.8345 0.8657 1\n Ti Ti30 1 0.5289 0.3687 0.0578 1\n Ti Ti31 1 0.5547 0.7539 0.1047 1\n Ti Ti32 1 0.2932 0.6146 0.5796 1\n Ti Ti33 1 0.1067 0.6633 0.2061 1\n Ti Ti34 1 0.8215 0.2057 0.6400 1\n Ti Ti35 1 0.4473 0.2461 0.8951 1\n Ti Ti36 1 0.0074 0.2035 0.0135 1\n Ti Ti37 1 0.8683 0.9347 0.7302 1\n Ti Ti38 1 0.7117 0.3863 0.4206 1\n Ti Ti39 1 0.2236 0.5155 0.4409 1\n Ti Ti40 1 0.3450 0.0688 0.6839 1\n Ti Ti41 1 0.2188 0.9806 0.4372 1\n Ti Ti42 1 0.4803 0.0913 0.9564 1\n Ti Ti43 1 0.8180 0.7494 0.6278 1\n Ti Ti44 1 0.0384 0.0450 0.0724 1\n Se Se45 1 0.0294 0.6502 0.0540 1\n Se Se46 1 0.1796 0.6364 0.3472 1\n Se Se47 1 0.3765 0.2185 0.7499 1\n Se Se48 1 0.6387 0.1844 0.2790 1\n Se Se49 1 0.9726 0.3496 0.9462 1\n Se Se50 1 0.2636 0.7583 0.5185 1\n Se Se51 1 0.5894 0.9979 0.1749 1\n Se Se52 1 0.0709 0.2889 0.1405 1\n Se Se53 1 0.3642 0.8165 0.7211 1\n Se Se54 1 0.1615 0.4154 0.3185 1\n Se Se55 1 0.8437 0.5847 0.6818 1\n Se Se56 1 0.6290 0.7819 0.2499 1\n Se Se57 1 0.8274 0.3647 0.6530 1\n Se Se58 1 0.7395 0.2426 0.4821 1\n Se Se59 1 0.4147 0.0027 0.8238 1\n Se Se60 1 0.9320 0.7112 0.8592 1\n", "output": "data_image0\n_chemical_formula_structural Ti45Se16\n_chemical_formula_sum \"Ti45 Se16\"\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.2721 0.3436 0.5440 1.0000\n Ti Ti2 1.0000 0.6586 0.9325 0.3150 1.0000\n Ti Ti3 1.0000 0.6480 0.5303 0.2877 1.0000\n Ti Ti4 1.0000 0.6227 0.3327 0.2431 1.0000\n Ti Ti5 1.0000 0.4409 0.4407 0.8809 1.0000\n Ti Ti6 1.0000 0.3585 0.4701 0.7131 1.0000\n Ti Ti7 1.0000 0.3812 0.6679 0.7565 1.0000\n Ti Ti8 1.0000 0.4734 0.6317 0.9423 1.0000\n Ti Ti9 1.0000 0.5679 0.1657 0.1342 1.0000\n Ti Ti10 1.0000 0.7729 0.0527 0.9265 1.0000\n Ti Ti11 1.0000 0.7334 0.6580 0.4561 1.0000\n Ti Ti12 1.0000 0.5617 0.5589 0.1188 1.0000\n Ti Ti13 1.0000 0.6978 0.0999 0.4010 1.0000\n Ti Ti14 1.0000 0.1344 0.0662 0.2685 1.0000\n Ti Ti15 1.0000 0.7402 0.8609 0.4735 1.0000\n Ti Ti16 1.0000 0.3027 0.9008 0.5990 1.0000\n Ti Ti17 1.0000 0.7821 0.0197 0.5620 1.0000\n Ti Ti18 1.0000 0.1849 0.2514 0.3728 1.0000\n Ti Ti19 1.0000 0.7820 0.4856 0.5590 1.0000\n Ti Ti20 1.0000 0.1839 0.7955 0.3598 1.0000\n Ti Ti21 1.0000 0.2620 0.1398 0.5265 1.0000\n Ti Ti22 1.0000 0.9948 0.7963 0.9862 1.0000\n Ti Ti23 1.0000 0.0924 0.8751 0.1786 1.0000\n Ti Ti24 1.0000 0.0008 0.5001 0.9997 1.0000\n Ti Ti25 1.0000 0.8977 0.3364 0.7939 1.0000\n Ti Ti26 1.0000 0.0249 0.8633 0.8211 1.0000\n Ti Ti27 1.0000 0.9157 0.5507 0.8275 1.0000\n Ti Ti28 1.0000 0.0882 0.4494 0.1730 1.0000\n Ti Ti29 1.0000 0.5232 0.9088 0.0424 1.0000\n Ti Ti30 1.0000 0.1349 0.1866 0.8657 1.0000\n Ti Ti31 1.0000 0.5289 0.3687 0.0578 1.0000\n Ti Ti32 1.0000 0.5547 0.7539 0.1047 1.0000\n Ti Ti33 1.0000 0.2932 0.6146 0.5796 1.0000\n Ti Ti34 1.0000 0.1067 0.6633 0.2061 1.0000\n Ti Ti35 1.0000 0.8215 0.2057 0.6400 1.0000\n Ti Ti36 1.0000 0.4473 0.2461 0.8951 1.0000\n Ti Ti37 1.0000 0.0074 0.2035 0.0135 1.0000\n Ti Ti38 1.0000 0.6616 0.0613 0.7302 1.0000\n Ti Ti39 1.0000 0.7117 0.3863 0.4206 1.0000\n Ti Ti40 1.0000 0.2236 0.5155 0.4409 1.0000\n Ti Ti41 1.0000 0.4034 0.9295 0.6839 1.0000\n Ti Ti42 1.0000 0.2188 0.9806 0.4372 1.0000\n Ti Ti43 1.0000 0.5529 0.9233 0.9564 1.0000\n Ti Ti44 1.0000 0.8180 0.7494 0.6278 1.0000\n Ti Ti45 1.0000 0.0384 0.0450 0.0724 1.0000\n Se Se1 1.0000 0.0294 0.6502 0.0540 1.0000\n Se Se2 1.0000 0.1796 0.6364 0.3472 1.0000\n Se Se3 1.0000 0.3765 0.2185 0.7499 1.0000\n Se Se4 1.0000 0.6387 0.1844 0.2790 1.0000\n Se Se5 1.0000 0.9726 0.3496 0.9462 1.0000\n Se Se6 1.0000 0.2636 0.7583 0.5185 1.0000\n Se Se7 1.0000 0.5894 0.9979 0.1749 1.0000\n Se Se8 1.0000 0.0709 0.2889 0.1405 1.0000\n Se Se9 1.0000 0.3642 0.8165 0.7211 1.0000\n Se Se10 1.0000 0.1615 0.4154 0.3185 1.0000\n Se Se11 1.0000 0.8437 0.5847 0.6818 1.0000\n Se Se12 1.0000 0.6290 0.7819 0.2499 1.0000\n Se Se13 1.0000 0.8274 0.3647 0.6530 1.0000\n Se Se14 1.0000 0.7395 0.2426 0.4821 1.0000\n Se Se15 1.0000 0.4147 0.0027 0.8238 1.0000\n Se Se16 1.0000 0.9320 0.7112 0.8592 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "50ffa07d-b018-4015-bb1b-6f1c1320ae6b", "mp_id": "mp-684589", "action_prompt": "Rotate all surrounding atoms within 3.9815 angstrom of the center atom at index 0 by 252.7708 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi4O5\n_chemical_formula_sum 'Bi8 O10'\n_cell_volume 343.2116\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1989 0.5411 0.7450 1\n Bi Bi1 1 0.2359 0.0310 0.7587 1\n Bi Bi2 1 0.7666 0.9620 0.7017 1\n Bi Bi3 1 0.7122 0.4408 0.7975 1\n Bi Bi4 1 0.0310 0.2359 0.2587 1\n Bi Bi5 1 0.4408 0.7122 0.2975 1\n Bi Bi6 1 0.5411 0.1989 0.2450 1\n Bi Bi7 1 0.9620 0.7666 0.2017 1\n O O8 1 0.2408 0.7639 0.0003 1\n O O9 1 0.9780 0.0223 0.9697 1\n O O10 1 0.4857 0.5401 0.6436 1\n O O11 1 0.1688 0.2919 0.5559 1\n O O12 1 0.6965 0.8644 0.3607 1\n O O13 1 0.7639 0.2408 0.5003 1\n O O14 1 0.0223 0.9780 0.4697 1\n O O15 1 0.5401 0.4857 0.1436 1\n O O16 1 0.2919 0.1688 0.0559 1\n O O17 1 0.8644 0.6965 0.8607 1\n", "output": "data_image0\n_chemical_formula_structural Bi8O10\n_chemical_formula_sum \"Bi8 O10\"\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1989 0.5411 0.7450 1.0000\n Bi Bi2 1.0000 0.1874 0.0294 0.7795 1.0000\n Bi Bi3 1.0000 0.7666 0.9620 0.7017 1.0000\n Bi Bi4 1.0000 0.9616 0.3944 0.4136 1.0000\n Bi Bi5 1.0000 0.6119 0.2095 0.6095 1.0000\n Bi Bi6 1.0000 0.4107 0.6474 0.1571 1.0000\n Bi Bi7 1.0000 0.5411 0.1989 0.2450 1.0000\n Bi Bi8 1.0000 0.2697 0.6411 0.8687 1.0000\n O O1 1.0000 0.6957 0.6924 0.9506 1.0000\n O O2 1.0000 0.9780 0.0223 0.9697 1.0000\n O O3 1.0000 0.1560 0.5023 0.1454 1.0000\n O O4 1.0000 0.3488 0.2783 0.7360 1.0000\n O O5 1.0000 0.6965 0.8644 0.3607 1.0000\n O O6 1.0000 0.7639 0.2408 0.5003 1.0000\n O O7 1.0000 0.4499 0.9702 0.5744 1.0000\n O O8 1.0000 0.4842 0.3976 0.3135 1.0000\n O O9 1.0000 0.6515 0.0982 0.9936 1.0000\n O O10 1.0000 0.8509 0.6401 0.6094 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "85f05def-8450-4295-a2a7-990ed473453b", "mp_id": "mp-684710", "action_prompt": "Rotate all surrounding atoms within 2.6602 angstrom of the center atom at index 25 by 182.5830 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cu9S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9S5\n_chemical_formula_sum 'Cu18 S10'\n_cell_volume 415.3199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0464 0.4544 0.1501 1\n Cu Cu1 1 0.9538 0.0520 0.8499 1\n Cu Cu2 1 0.0462 0.9480 0.1501 1\n Cu Cu3 1 0.1515 0.3494 0.4535 1\n Cu Cu4 1 0.9536 0.5456 0.8499 1\n Cu Cu5 1 0.4457 0.5548 0.3476 1\n Cu Cu6 1 0.3477 0.6519 0.0436 1\n Cu Cu7 1 0.2563 0.7494 0.7447 1\n Cu Cu8 1 0.1509 0.8489 0.4488 1\n Cu Cu9 1 0.6505 0.8489 0.9542 1\n Cu Cu10 1 0.5460 0.9535 0.6508 1\n Cu Cu11 1 0.4540 0.0465 0.3492 1\n Cu Cu12 1 0.8491 0.1511 0.5512 1\n Cu Cu13 1 0.3495 0.1511 0.0458 1\n Cu Cu14 1 0.6523 0.3481 0.9564 1\n Cu Cu15 1 0.5543 0.4452 0.6524 1\n Cu Cu16 1 0.8485 0.6506 0.5465 1\n Cu Cu17 1 0.7437 0.2506 0.2553 1\n S S18 1 0.8987 0.8500 0.7006 1\n S S19 1 0.9026 0.3497 0.6995 1\n S S20 1 0.0974 0.6503 0.3005 1\n S S21 1 0.2995 0.9530 0.8996 1\n S S22 1 0.1013 0.1500 0.2994 1\n S S23 1 0.4976 0.2501 0.5017 1\n S S24 1 0.2987 0.4481 0.8990 1\n S S25 1 0.7013 0.5519 0.1010 1\n S S26 1 0.5024 0.7499 0.4983 1\n S S27 1 0.7005 0.0470 0.1004 1\n", "output": "data_image0\n_chemical_formula_structural Cu18S10\n_chemical_formula_sum \"Cu18 S10\"\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.3153 0.6588 0.1501 1.0000\n Cu Cu2 1.0000 0.9538 0.0520 0.8499 1.0000\n Cu Cu3 1.0000 0.0462 0.9480 0.1501 1.0000\n Cu Cu4 1.0000 0.1515 0.3494 0.4535 1.0000\n Cu Cu5 1.0000 0.0520 0.2667 0.8499 1.0000\n Cu Cu6 1.0000 0.8216 0.4667 0.3476 1.0000\n Cu Cu7 1.0000 0.0860 0.4866 0.0436 1.0000\n Cu Cu8 1.0000 0.2563 0.7494 0.7447 1.0000\n Cu Cu9 1.0000 0.1509 0.8489 0.4488 1.0000\n Cu Cu10 1.0000 0.3115 0.9328 0.9542 1.0000\n Cu Cu11 1.0000 0.5460 0.9535 0.6508 1.0000\n Cu Cu12 1.0000 0.4540 0.0465 0.3492 1.0000\n Cu Cu13 1.0000 0.8491 0.1511 0.5512 1.0000\n Cu Cu14 1.0000 0.3495 0.1511 0.0458 1.0000\n Cu Cu15 1.0000 0.2813 0.4390 0.9564 1.0000\n Cu Cu16 1.0000 0.5543 0.4452 0.6524 1.0000\n Cu Cu17 1.0000 0.8485 0.6506 0.5465 1.0000\n Cu Cu18 1.0000 0.5607 0.7972 0.2553 1.0000\n S S1 1.0000 0.8987 0.8500 0.7006 1.0000\n S S2 1.0000 0.9026 0.3497 0.6995 1.0000\n S S3 1.0000 0.0974 0.6503 0.3005 1.0000\n S S4 1.0000 0.2995 0.9530 0.8996 1.0000\n S S5 1.0000 0.1013 0.1500 0.2994 1.0000\n S S6 1.0000 0.4976 0.2501 0.5017 1.0000\n S S7 1.0000 0.2987 0.4481 0.8990 1.0000\n S S8 1.0000 0.7013 0.5519 0.1010 1.0000\n S S9 1.0000 0.5024 0.7499 0.4983 1.0000\n S S10 1.0000 0.7005 0.0470 0.1004 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c74ad2e6-eb28-47a5-8151-d31178fcced5", "mp_id": "mp-685224", "action_prompt": "Rotate all surrounding atoms within 3.9655 angstrom of the center atom at index 55 by 86.4925 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sc22Fe7S40\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc22Fe7S40\n_chemical_formula_sum 'Sc22 Fe7 S40'\n_cell_volume 1427.4252\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.4585 0.0249 0.9968 1\n Sc Sc1 1 0.5038 0.0143 0.0975 1\n Sc Sc2 1 0.4626 0.0111 0.2027 1\n Sc Sc3 1 0.5046 0.4939 0.0977 1\n Sc Sc4 1 0.5030 0.4923 0.2022 1\n Sc Sc5 1 0.5031 0.0119 0.2991 1\n Sc Sc6 1 0.4518 0.0171 0.4067 1\n Sc Sc7 1 0.0098 0.4981 0.0982 1\n Sc Sc8 1 0.5028 0.4913 0.2992 1\n Sc Sc9 1 0.5096 0.4796 0.4047 1\n Sc Sc10 1 0.9973 0.4609 0.6046 1\n Sc Sc11 1 0.0031 0.5017 0.7001 1\n Sc Sc12 1 0.5072 0.4889 0.4968 1\n Sc Sc13 1 0.0050 0.4968 0.3006 1\n Sc Sc14 1 0.4968 0.5006 0.6029 1\n Sc Sc15 1 -0.0013 0.4599 0.8045 1\n Sc Sc16 1 0.4675 0.0017 0.8031 1\n Sc Sc17 1 0.0061 0.5006 0.9014 1\n Sc Sc18 1 0.4670 0.9967 0.6044 1\n Sc Sc19 1 0.0090 0.4993 0.4967 1\n Sc Sc20 1 0.4974 0.4997 0.8023 1\n Sc Sc21 1 0.5040 0.4995 0.9995 1\n Fe Fe22 1 0.9117 0.8655 0.1720 1\n Fe Fe23 1 0.9139 0.8540 0.3745 1\n Fe Fe24 1 0.4940 0.4971 0.6975 1\n Fe Fe25 1 0.9121 0.9060 0.5691 1\n Fe Fe26 1 0.4835 0.4893 0.9005 1\n Fe Fe27 1 0.9166 0.9085 0.7699 1\n Fe Fe28 1 0.9275 0.8567 0.9705 1\n S S29 1 0.2503 0.2535 0.0505 1\n S S30 1 0.2485 0.7430 0.0503 1\n S S31 1 0.2472 0.2559 0.1485 1\n S S32 1 0.7333 0.2567 0.0506 1\n S S33 1 0.2473 0.2562 0.2509 1\n S S34 1 0.2834 0.7392 0.1477 1\n S S35 1 0.2476 0.7403 0.2512 1\n S S36 1 0.7460 0.7537 0.0495 1\n S S37 1 0.2480 0.2548 0.3488 1\n S S38 1 0.7425 0.2476 0.1508 1\n S S39 1 0.7354 0.2570 0.2505 1\n S S40 1 0.7415 0.7558 0.1509 1\n S S41 1 0.2416 0.2642 0.4501 1\n S S42 1 0.2848 0.7424 0.3469 1\n S S43 1 0.7420 0.7553 0.2495 1\n S S44 1 0.2456 0.7446 0.4507 1\n S S45 1 0.7445 0.2453 0.3506 1\n S S46 1 0.2457 0.2511 0.5502 1\n S S47 1 0.7431 0.7569 0.3502 1\n S S48 1 0.7353 0.2668 0.4503 1\n S S49 1 0.2487 0.2528 0.6513 1\n S S50 1 0.2655 0.7225 0.5515 1\n S S51 1 0.2482 0.7399 0.6527 1\n S S52 1 0.7332 0.2700 0.5505 1\n S S53 1 0.7377 0.7617 0.4492 1\n S S54 1 0.2515 0.2557 0.7487 1\n S S55 1 0.7214 0.2665 0.6542 1\n S S56 1 0.7554 0.7497 0.5527 1\n S S57 1 0.2504 0.2533 0.8506 1\n S S58 1 0.2741 0.7163 0.7481 1\n S S59 1 0.7567 0.7497 0.6473 1\n S S60 1 0.2531 0.2692 0.9461 1\n S S61 1 0.2505 0.7412 0.8514 1\n S S62 1 0.7283 0.2738 0.7481 1\n S S63 1 0.7579 0.7494 0.7520 1\n S S64 1 0.7193 0.2717 0.8540 1\n S S65 1 0.2928 0.7236 0.9441 1\n S S66 1 0.7450 0.2465 0.9498 1\n S S67 1 0.7596 0.7486 0.8465 1\n S S68 1 0.7440 0.7547 0.9519 1\n", "output": "data_image0\n_chemical_formula_structural Sc22Fe7S40\n_chemical_formula_sum \"Sc22 Fe7 S40\"\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.4585 0.0249 0.9968 1.0000\n Sc Sc2 1.0000 0.5038 0.0143 0.0975 1.0000\n Sc Sc3 1.0000 0.4626 0.0111 0.2027 1.0000\n Sc Sc4 1.0000 0.5046 0.4939 0.0977 1.0000\n Sc Sc5 1.0000 0.5030 0.4923 0.2022 1.0000\n Sc Sc6 1.0000 0.5031 0.0119 0.2991 1.0000\n Sc Sc7 1.0000 0.4518 0.0171 0.4067 1.0000\n Sc Sc8 1.0000 0.0098 0.4981 0.0982 1.0000\n Sc Sc9 1.0000 0.5028 0.4913 0.2992 1.0000\n Sc Sc10 1.0000 0.5096 0.4796 0.4047 1.0000\n Sc Sc11 1.0000 0.5773 0.6424 0.6046 1.0000\n Sc Sc12 1.0000 0.0031 0.5017 0.7001 1.0000\n Sc Sc13 1.0000 0.5072 0.4889 0.4968 1.0000\n Sc Sc14 1.0000 0.0050 0.4968 0.3006 1.0000\n Sc Sc15 1.0000 0.7890 0.0894 0.6029 1.0000\n Sc Sc16 1.0000 0.9987 0.4599 0.8045 1.0000\n Sc Sc17 1.0000 0.4675 0.0017 0.8031 1.0000\n Sc Sc18 1.0000 0.0061 0.5006 0.9014 1.0000\n Sc Sc19 1.0000 0.4670 0.9967 0.6044 1.0000\n Sc Sc20 1.0000 0.0090 0.4993 0.4967 1.0000\n Sc Sc21 1.0000 0.4974 0.4997 0.8023 1.0000\n Sc Sc22 1.0000 0.5040 0.4995 0.9995 1.0000\n Fe Fe1 1.0000 0.9117 0.8655 0.1720 1.0000\n Fe Fe2 1.0000 0.9139 0.8540 0.3745 1.0000\n Fe Fe3 1.0000 0.3848 0.2024 0.6975 1.0000\n Fe Fe4 1.0000 0.9121 0.9060 0.5691 1.0000\n Fe Fe5 1.0000 0.4835 0.4893 0.9005 1.0000\n Fe Fe6 1.0000 0.9166 0.9085 0.7699 1.0000\n Fe Fe7 1.0000 0.9275 0.8567 0.9705 1.0000\n S S1 1.0000 0.2503 0.2535 0.0505 1.0000\n S S2 1.0000 0.2485 0.7430 0.0503 1.0000\n S S3 1.0000 0.2472 0.2559 0.1485 1.0000\n S S4 1.0000 0.7333 0.2567 0.0506 1.0000\n S S5 1.0000 0.2473 0.2562 0.2509 1.0000\n S S6 1.0000 0.2834 0.7392 0.1477 1.0000\n S S7 1.0000 0.2476 0.7403 0.2512 1.0000\n S S8 1.0000 0.7460 0.7537 0.0495 1.0000\n S S9 1.0000 0.2480 0.2548 0.3488 1.0000\n S S10 1.0000 0.7425 0.2476 0.1508 1.0000\n S S11 1.0000 0.7354 0.2570 0.2505 1.0000\n S S12 1.0000 0.7415 0.7558 0.1509 1.0000\n S S13 1.0000 0.2416 0.2642 0.4501 1.0000\n S S14 1.0000 0.2848 0.7424 0.3469 1.0000\n S S15 1.0000 0.7420 0.7553 0.2495 1.0000\n S S16 1.0000 0.2456 0.7446 0.4507 1.0000\n S S17 1.0000 0.7445 0.2453 0.3506 1.0000\n S S18 1.0000 0.4268 0.5797 0.5502 1.0000\n S S19 1.0000 0.7431 0.7569 0.3502 1.0000\n S S20 1.0000 0.7353 0.2668 0.4503 1.0000\n S S21 1.0000 0.9854 0.7108 0.6513 1.0000\n S S22 1.0000 0.2655 0.7225 0.5515 1.0000\n S S23 1.0000 0.4245 0.0146 0.6527 1.0000\n S S24 1.0000 0.1607 0.1525 0.5505 1.0000\n S S25 1.0000 0.7377 0.7617 0.4492 1.0000\n S S26 1.0000 0.5590 0.8376 0.7487 1.0000\n S S27 1.0000 0.7214 0.2665 0.6542 1.0000\n S S28 1.0000 0.5935 0.4788 0.5527 1.0000\n S S29 1.0000 0.2504 0.2533 0.8506 1.0000\n S S30 1.0000 0.2741 0.7163 0.7481 1.0000\n S S31 1.0000 0.1832 0.5987 0.6473 1.0000\n S S32 1.0000 0.2531 0.2692 0.9461 1.0000\n S S33 1.0000 0.2505 0.7412 0.8514 1.0000\n S S34 1.0000 0.3032 0.3964 0.7481 1.0000\n S S35 1.0000 0.7296 0.7308 0.7520 1.0000\n S S36 1.0000 0.7193 0.2717 0.8540 1.0000\n S S37 1.0000 0.2928 0.7236 0.9441 1.0000\n S S38 1.0000 0.7450 0.2465 0.9498 1.0000\n S S39 1.0000 0.7596 0.7486 0.8465 1.0000\n S S40 1.0000 0.7440 0.7547 0.9519 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6d88823f-afdb-4bdb-8120-01ceb39722ba", "mp_id": "mp-685418", "action_prompt": "Rotate all surrounding atoms within 3.0158 angstrom of the center atom at index 16 by 80.0688 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuO4\n_chemical_formula_sum 'Fe16 Cu8 O32'\n_cell_volume 617.3658\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9995 0.9995 0.0008 1\n Fe Fe1 1 0.0082 0.0082 0.2479 1\n Fe Fe2 1 0.1300 0.6211 0.1568 1\n Fe Fe3 1 0.6191 0.6191 0.0348 1\n Fe Fe4 1 0.0197 0.0197 0.4942 1\n Fe Fe5 1 0.6211 0.1300 0.1568 1\n Fe Fe6 1 0.1317 0.6341 0.4050 1\n Fe Fe7 1 0.0117 0.0117 0.7474 1\n Fe Fe8 1 0.6272 0.6272 0.2814 1\n Fe Fe9 1 0.2360 0.2360 0.5662 1\n Fe Fe10 1 0.6341 0.1317 0.4050 1\n Fe Fe11 1 0.1275 0.6265 0.6551 1\n Fe Fe12 1 0.2327 0.2327 0.8152 1\n Fe Fe13 1 0.6265 0.1275 0.6551 1\n Fe Fe14 1 0.1229 0.6141 0.9067 1\n Fe Fe15 1 0.6141 0.1229 0.9067 1\n Cu Cu16 1 0.2438 0.2438 0.0640 1\n Cu Cu17 1 0.2463 0.2463 0.3150 1\n Cu Cu18 1 0.6202 0.6202 0.1575 1\n Cu Cu19 1 0.6300 0.6300 0.4041 1\n Cu Cu20 1 0.6276 0.6276 0.5296 1\n Cu Cu21 1 0.6252 0.6252 0.6568 1\n Cu Cu22 1 0.6226 0.6226 0.7818 1\n Cu Cu23 1 0.6172 0.6172 0.9075 1\n O O24 1 0.3864 0.3864 0.0953 1\n O O25 1 0.3803 0.3803 0.2133 1\n O O26 1 0.3729 0.8417 0.0985 1\n O O27 1 0.8417 0.3729 0.0985 1\n O O28 1 0.3986 0.8764 0.2166 1\n O O29 1 0.3954 0.3954 0.3436 1\n O O30 1 0.3626 0.3626 0.4687 1\n O O31 1 0.3913 0.8467 0.3473 1\n O O32 1 0.8708 0.8708 0.0985 1\n O O33 1 0.8764 0.3986 0.2166 1\n O O34 1 0.8467 0.3913 0.3473 1\n O O35 1 0.8653 0.8653 0.2195 1\n O O36 1 0.4171 0.8770 0.4616 1\n O O37 1 0.3589 0.3589 0.6017 1\n O O38 1 0.3627 0.3627 0.7173 1\n O O39 1 0.3823 0.8397 0.5964 1\n O O40 1 0.8948 0.8948 0.3440 1\n O O41 1 0.8770 0.4171 0.4616 1\n O O42 1 0.8397 0.3823 0.5964 1\n O O43 1 0.8958 0.8958 0.4598 1\n O O44 1 0.4067 0.8674 0.7161 1\n O O45 1 0.3575 0.3575 0.8507 1\n O O46 1 0.3723 0.3723 0.9630 1\n O O47 1 0.3712 0.8404 0.8475 1\n O O48 1 0.8894 0.8894 0.5933 1\n O O49 1 0.8674 0.4067 0.7161 1\n O O50 1 0.8876 0.8876 0.7113 1\n O O51 1 0.8404 0.3712 0.8475 1\n O O52 1 0.3948 0.8646 0.9674 1\n O O53 1 0.8646 0.3948 0.9674 1\n O O54 1 0.8763 0.8763 0.8467 1\n O O55 1 0.8603 0.8603 0.9692 1\n", "output": "data_image0\n_chemical_formula_structural Fe16Cu8O32\n_chemical_formula_sum \"Fe16 Cu8 O32\"\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.9995 0.9995 0.0008 1.0000\n Fe Fe2 1.0000 0.0082 0.0082 0.2479 1.0000\n Fe Fe3 1.0000 0.1300 0.6211 0.1568 1.0000\n Fe Fe4 1.0000 0.6191 0.6191 0.0348 1.0000\n Fe Fe5 1.0000 0.0197 0.0197 0.4942 1.0000\n Fe Fe6 1.0000 0.6211 0.1300 0.1568 1.0000\n Fe Fe7 1.0000 0.1317 0.6341 0.4050 1.0000\n Fe Fe8 1.0000 0.0117 0.0117 0.7474 1.0000\n Fe Fe9 1.0000 0.6272 0.6272 0.2814 1.0000\n Fe Fe10 1.0000 0.2360 0.2360 0.5662 1.0000\n Fe Fe11 1.0000 0.6341 0.1317 0.4050 1.0000\n Fe Fe12 1.0000 0.1275 0.6265 0.6551 1.0000\n Fe Fe13 1.0000 0.2327 0.2327 0.8152 1.0000\n Fe Fe14 1.0000 0.6265 0.1275 0.6551 1.0000\n Fe Fe15 1.0000 0.1229 0.6141 0.9067 1.0000\n Fe Fe16 1.0000 0.6141 0.1229 0.9067 1.0000\n Cu Cu1 1.0000 0.2438 0.2438 0.0640 1.0000\n Cu Cu2 1.0000 0.2463 0.2463 0.3150 1.0000\n Cu Cu3 1.0000 0.6202 0.6202 0.1575 1.0000\n Cu Cu4 1.0000 0.6300 0.6300 0.4041 1.0000\n Cu Cu5 1.0000 0.6276 0.6276 0.5296 1.0000\n Cu Cu6 1.0000 0.6252 0.6252 0.6568 1.0000\n Cu Cu7 1.0000 0.6226 0.6226 0.7818 1.0000\n Cu Cu8 1.0000 0.6172 0.6172 0.9075 1.0000\n O O1 1.0000 0.5533 0.9193 0.0953 1.0000\n O O2 1.0000 0.3803 0.3803 0.2133 1.0000\n O O3 1.0000 0.0708 0.7316 0.0985 1.0000\n O O4 1.0000 0.8913 0.3904 0.0985 1.0000\n O O5 1.0000 0.3986 0.8764 0.2166 1.0000\n O O6 1.0000 0.3954 0.3954 0.3436 1.0000\n O O7 1.0000 0.3627 0.3627 0.4687 1.0000\n O O8 1.0000 0.3913 0.8467 0.3473 1.0000\n O O9 1.0000 0.8708 0.8708 0.0985 1.0000\n O O10 1.0000 0.8764 0.3986 0.2166 1.0000\n O O11 1.0000 0.8467 0.3913 0.3473 1.0000\n O O12 1.0000 0.8653 0.8653 0.2195 1.0000\n O O13 1.0000 0.4171 0.8770 0.4616 1.0000\n O O14 1.0000 0.3589 0.3589 0.6017 1.0000\n O O15 1.0000 0.3627 0.3627 0.7173 1.0000\n O O16 1.0000 0.3823 0.8397 0.5964 1.0000\n O O17 1.0000 0.8948 0.8948 0.3440 1.0000\n O O18 1.0000 0.8770 0.4171 0.4616 1.0000\n O O19 1.0000 0.8397 0.3823 0.5964 1.0000\n O O20 1.0000 0.8958 0.8958 0.4598 1.0000\n O O21 1.0000 0.4067 0.8674 0.7161 1.0000\n O O22 1.0000 0.3575 0.3575 0.8507 1.0000\n O O23 1.0000 0.5179 0.1656 0.9630 1.0000\n O O24 1.0000 0.3712 0.8404 0.8475 1.0000\n O O25 1.0000 0.8894 0.8894 0.5933 1.0000\n O O26 1.0000 0.8674 0.4067 0.7161 1.0000\n O O27 1.0000 0.8876 0.8876 0.7113 1.0000\n O O28 1.0000 0.8404 0.3712 0.8475 1.0000\n O O29 1.0000 0.3948 0.8646 0.9674 1.0000\n O O30 1.0000 0.8646 0.3948 0.9674 1.0000\n O O31 1.0000 0.8763 0.8763 0.8467 1.0000\n O O32 1.0000 0.8603 0.8603 0.9692 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8b57dc87-257b-46b1-b324-ffc4642f872c", "mp_id": "mp-690493", "action_prompt": "Rotate all surrounding atoms within 3.8833 angstrom of the center atom at index 11 by 300.3901 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMoO2\n_chemical_formula_sum 'Li4 Mo4 O8'\n_cell_volume 170.1806\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0035 0.2522 0.2517 1\n Li Li1 1 0.4965 0.2522 0.7517 1\n Li Li2 1 0.5035 0.7478 0.2483 1\n Li Li3 1 0.9965 0.7478 0.7483 1\n Mo Mo4 1 0.5016 0.2498 0.2498 1\n Mo Mo5 1 0.9984 0.2498 0.7498 1\n Mo Mo6 1 0.0016 0.7502 0.2502 1\n Mo Mo7 1 0.4984 0.7502 0.7502 1\n O O8 1 0.7671 0.4159 0.4144 1\n O O9 1 0.2664 0.0857 0.5841 1\n O O10 1 0.2671 0.5841 0.0856 1\n O O11 1 0.7664 0.9143 0.9159 1\n O O12 1 0.2336 0.0857 0.0841 1\n O O13 1 0.7329 0.4159 0.9144 1\n O O14 1 0.7336 0.9143 0.4159 1\n O O15 1 0.2329 0.5841 0.5856 1\n", "output": "data_image0\n_chemical_formula_structural Li4Mo4O8\n_chemical_formula_sum \"Li4 Mo4 O8\"\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7943 0.8231 0.2231 1.0000\n Li Li2 1.0000 0.4849 0.1158 0.0604 1.0000\n Li Li3 1.0000 0.0443 0.5042 0.7998 1.0000\n Li Li4 1.0000 0.7349 0.7970 0.6371 1.0000\n Mo Mo1 1.0000 0.0446 0.0058 0.8022 1.0000\n Mo Mo2 1.0000 0.7372 0.3000 0.6362 1.0000\n Mo Mo3 1.0000 0.7921 0.3200 0.2240 1.0000\n Mo Mo4 1.0000 0.4846 0.6142 0.0580 1.0000\n O O1 1.0000 0.3242 0.3067 0.6616 1.0000\n O O2 1.0000 0.2207 0.8271 0.1697 1.0000\n O O3 1.0000 0.7811 0.2169 0.9169 1.0000\n O O4 1.0000 0.7664 0.9143 0.9159 1.0000\n O O5 1.0000 0.7629 0.7057 0.9444 1.0000\n O O6 1.0000 0.7481 0.4031 0.9434 1.0000\n O O7 1.0000 0.3086 0.7929 0.6906 1.0000\n O O8 1.0000 0.2329 0.5841 0.5856 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "75618310-21ce-41f2-9f61-b55b952f97dc", "mp_id": "mp-690517", "action_prompt": "Rotate all surrounding atoms within 3.9892 angstrom of the center atom at index 7 by 56.0183 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2NiO4\n_chemical_formula_sum 'La4 Ni2 O8'\n_cell_volume 197.8322\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2836 0.7164 0.1444 1\n La La1 1 0.7164 0.2836 0.6444 1\n La La2 1 0.0531 0.9469 0.3477 1\n La La3 1 0.9469 0.0531 0.8477 1\n Ni Ni4 1 0.6095 0.3905 0.0372 1\n Ni Ni5 1 0.3905 0.6095 0.5372 1\n O O6 1 0.5432 0.4568 0.6357 1\n O O7 1 0.7662 0.2338 0.9833 1\n O O8 1 0.3535 0.6465 0.7925 1\n O O9 1 0.2338 0.7662 0.4833 1\n O O10 1 0.6465 0.3535 0.2925 1\n O O11 1 0.8976 0.1024 0.4964 1\n O O12 1 0.4568 0.5432 0.1357 1\n O O13 1 0.1024 0.8976 0.9964 1\n", "output": "data_image0\n_chemical_formula_structural La4Ni2O8\n_chemical_formula_sum \"La4 Ni2 O8\"\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.8677 0.8748 0.1444 1.0000\n La La2 1.0000 0.8799 0.4032 0.6444 1.0000\n La La3 1.0000 0.0531 0.9469 0.3477 1.0000\n La La4 1.0000 0.3536 0.6192 0.8477 1.0000\n Ni Ni1 1.0000 0.1238 0.7665 0.0372 1.0000\n Ni Ni2 1.0000 0.3905 0.6095 0.5372 1.0000\n O O1 1.0000 0.2752 0.9921 0.6357 1.0000\n O O2 1.0000 0.7662 0.2338 0.9833 1.0000\n O O3 1.0000 0.7082 0.6372 0.7925 1.0000\n O O4 1.0000 0.2338 0.7662 0.4833 1.0000\n O O5 1.0000 0.0394 0.6408 0.2925 1.0000\n O O6 1.0000 0.8976 0.1024 0.4964 1.0000\n O O7 1.0000 0.4724 0.2859 0.1357 1.0000\n O O8 1.0000 0.2814 0.4910 0.9964 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "71c6e272-4152-4b60-9f00-eae962944c26", "mp_id": "mp-690674", "action_prompt": "Rotate all surrounding atoms within 3.8077 angstrom of the center atom at index 10 by 106.9239 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NdAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdAsSe\n_chemical_formula_sum 'Nd4 As4 Se4'\n_cell_volume 295.1984\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2440 0.2440 0.1396 1\n Nd Nd1 1 0.2560 0.2560 0.6396 1\n Nd Nd2 1 0.7560 0.7560 0.8604 1\n Nd Nd3 1 0.7440 0.7440 0.3604 1\n As As4 1 0.7805 0.2195 0.5000 1\n As As5 1 0.7195 0.2805 0.0000 1\n As As6 1 0.2195 0.7805 0.5000 1\n As As7 1 0.2805 0.7195 0.0000 1\n Se Se8 1 0.2461 0.2461 0.3127 1\n Se Se9 1 0.2539 0.2539 0.8127 1\n Se Se10 1 0.7539 0.7539 0.6873 1\n Se Se11 1 0.7461 0.7461 0.1873 1\n", "output": "data_image0\n_chemical_formula_structural Nd4As4Se4\n_chemical_formula_sum \"Nd4 As4 Se4\"\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2440 0.2440 0.1396 1.0000\n Nd Nd2 1.0000 0.1012 0.2560 0.5958 1.0000\n Nd Nd3 1.0000 0.0089 0.7560 0.6374 1.0000\n Nd Nd4 1.0000 0.7440 0.7440 0.3604 1.0000\n As As1 1.0000 0.7805 0.2195 0.5000 1.0000\n As As2 1.0000 0.7195 0.2805 0.0000 1.0000\n As As3 1.0000 0.2195 0.7805 0.5000 1.0000\n As As4 1.0000 0.2805 0.7195 0.0000 1.0000\n Se Se1 1.0000 0.2461 0.2461 0.3127 1.0000\n Se Se2 1.0000 0.3574 0.2539 0.5449 1.0000\n Se Se3 1.0000 0.7539 0.7539 0.6873 1.0000\n Se Se4 1.0000 0.7461 0.7461 0.1873 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d199dfca-0333-4cf3-a962-fc9fa9d555a7", "mp_id": "mp-694979", "action_prompt": "Rotate all surrounding atoms within 1.9035 angstrom of the center atom at index 20 by 83.3865 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2TiFe(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TiFe(PO4)3\n_chemical_formula_sum 'Na4 Ti2 Fe2 P6 O24'\n_cell_volume 464.1898\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9948 0.4844 0.7503 1\n Na Na1 1 0.5156 0.0052 0.2497 1\n Na Na2 1 0.2500 0.3838 0.9905 1\n Na Na3 1 0.6162 0.7500 0.0095 1\n Ti Ti4 1 0.1395 0.6434 0.3225 1\n Ti Ti5 1 0.3566 0.8605 0.6775 1\n Fe Fe6 1 0.6534 0.1471 0.8057 1\n Fe Fe7 1 0.8529 0.3466 0.1943 1\n P P8 1 0.7493 0.9515 0.5131 1\n P P9 1 0.0485 0.2507 0.4869 1\n P P10 1 0.4577 0.5423 0.5000 1\n P P11 1 0.5392 0.4608 0.0000 1\n P P12 1 0.9580 0.7554 0.0008 1\n P P13 1 0.2446 0.0420 -0.0008 1\n O O14 1 0.2981 0.0036 0.8230 1\n O O15 1 0.5005 0.6316 0.8275 1\n O O16 1 0.9191 0.7702 0.4945 1\n O O17 1 0.1287 0.7986 0.8302 1\n O O18 1 0.7909 0.1239 0.3492 1\n O O19 1 0.5829 0.9334 0.5101 1\n O O20 1 0.0666 0.4171 0.4899 1\n O O21 1 0.2298 0.0809 0.5055 1\n O O22 1 0.4316 0.7246 0.5142 1\n O O23 1 0.3684 0.4995 0.1725 1\n O O24 1 0.7185 0.4460 0.0075 1\n O O25 1 -0.0036 0.7019 0.1770 1\n O O26 1 0.0353 0.2965 0.3004 1\n O O27 1 0.2754 0.5684 0.4858 1\n O O28 1 0.6250 0.5176 0.3226 1\n O O29 1 0.5540 0.2815 0.9925 1\n O O30 1 0.7736 0.9208 0.9985 1\n O O31 1 0.9410 0.5884 0.9975 1\n O O32 1 0.4116 0.0590 0.0025 1\n O O33 1 0.2014 0.8713 0.1698 1\n O O34 1 0.8761 0.2091 0.6508 1\n O O35 1 0.0792 0.2264 0.0015 1\n O O36 1 0.4824 0.3750 0.6774 1\n O O37 1 0.7035 0.9647 0.6996 1\n", "output": "data_image0\n_chemical_formula_structural Na4Ti2Fe2P6O24\n_chemical_formula_sum \"Na4 Ti2 Fe2 P6 O24\"\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9948 0.4844 0.7503 1.0000\n Na Na2 1.0000 0.5156 0.0052 0.2497 1.0000\n Na Na3 1.0000 0.2500 0.3838 0.9905 1.0000\n Na Na4 1.0000 0.6162 0.7500 0.0095 1.0000\n Ti Ti1 1.0000 0.1395 0.6434 0.3225 1.0000\n Ti Ti2 1.0000 0.3566 0.8605 0.6775 1.0000\n Fe Fe1 1.0000 0.6534 0.1471 0.8057 1.0000\n Fe Fe2 1.0000 0.8529 0.3466 0.1943 1.0000\n P P1 1.0000 0.7493 0.9515 0.5131 1.0000\n P P2 1.0000 0.0309 0.4590 0.3153 1.0000\n P P3 1.0000 0.4577 0.5423 0.5000 1.0000\n P P4 1.0000 0.5392 0.4608 0.0000 1.0000\n P P5 1.0000 0.9580 0.7554 0.0008 1.0000\n P P6 1.0000 0.2446 0.0420 0.9992 1.0000\n O O1 1.0000 0.2981 0.0036 0.8230 1.0000\n O O2 1.0000 0.5005 0.6316 0.8275 1.0000\n O O3 1.0000 0.9191 0.7702 0.4945 1.0000\n O O4 1.0000 0.1287 0.7986 0.8302 1.0000\n O O5 1.0000 0.7909 0.1239 0.3492 1.0000\n O O6 1.0000 0.5829 0.9334 0.5101 1.0000\n O O7 1.0000 0.0666 0.4171 0.4899 1.0000\n O O8 1.0000 0.2298 0.0809 0.5055 1.0000\n O O9 1.0000 0.4316 0.7246 0.5142 1.0000\n O O10 1.0000 0.3684 0.4995 0.1725 1.0000\n O O11 1.0000 0.7185 0.4460 0.0075 1.0000\n O O12 1.0000 0.9964 0.7019 0.1770 1.0000\n O O13 1.0000 0.0353 0.2965 0.3004 1.0000\n O O14 1.0000 0.2754 0.5684 0.4858 1.0000\n O O15 1.0000 0.6250 0.5176 0.3226 1.0000\n O O16 1.0000 0.5540 0.2815 0.9925 1.0000\n O O17 1.0000 0.7736 0.9208 0.9985 1.0000\n O O18 1.0000 0.9410 0.5884 0.9975 1.0000\n O O19 1.0000 0.4116 0.0590 0.0025 1.0000\n O O20 1.0000 0.2014 0.8713 0.1698 1.0000\n O O21 1.0000 0.8761 0.2091 0.6508 1.0000\n O O22 1.0000 0.0792 0.2264 0.0015 1.0000\n O O23 1.0000 0.4824 0.3750 0.6774 1.0000\n O O24 1.0000 0.7035 0.9647 0.6996 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "04e58bd6-89d1-4aa9-83dd-4b267d2d539d", "mp_id": "mp-695946", "action_prompt": "Rotate all surrounding atoms within 3.0849 angstrom of the center atom at index 32 by 164.9867 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NiH16C4S4(N4Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiH16C4S4(N4Cl)2\n_chemical_formula_sum 'Ni1 H16 C4 S4 N8 Cl2'\n_cell_volume 425.0332\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0004 0.0004 0.0000 1\n H H1 1 0.5456 0.8862 0.3516 1\n H H2 1 0.5346 0.1940 0.6484 1\n H H3 1 0.8862 0.5346 0.3406 1\n H H4 1 0.1940 0.5456 0.6594 1\n H H5 1 0.3936 0.6212 0.2162 1\n H H6 1 0.4049 0.1773 0.7838 1\n H H7 1 0.6212 0.4049 0.2276 1\n H H8 1 0.1773 0.3936 0.7724 1\n H H9 1 0.0395 0.4594 0.0199 1\n H H10 1 0.4394 0.0196 0.9801 1\n H H11 1 0.4594 0.4394 0.4198 1\n H H12 1 0.0196 0.0395 0.5802 1\n H H13 1 0.9447 0.6135 0.9931 1\n H H14 1 0.6204 0.9516 0.0069 1\n H H15 1 0.6135 0.6204 0.6688 1\n H H16 1 0.9516 0.9447 0.3312 1\n C C17 1 0.2467 0.7694 0.1752 1\n C C18 1 0.5943 0.0716 0.8248 1\n C C19 1 0.7694 0.5943 0.5227 1\n C C20 1 0.0716 0.2467 0.4773 1\n S S21 1 0.2804 0.0020 0.2204 1\n S S22 1 0.7816 0.0600 0.7796 1\n S S23 1 0.0020 0.7816 0.7216 1\n S S24 1 0.0600 0.2804 0.2784 1\n N N25 1 0.4057 0.7578 0.2613 1\n N N26 1 0.4966 0.1444 0.7387 1\n N N27 1 0.7578 0.4966 0.3521 1\n N N28 1 0.1444 0.4057 0.6479 1\n N N29 1 0.0648 0.6004 0.0542 1\n N N30 1 0.5463 0.0106 0.9458 1\n N N31 1 0.6004 0.5463 0.5356 1\n N N32 1 0.0106 0.0648 0.4644 1\n Cl Cl33 1 0.7335 0.7335 0.0000 1\n Cl Cl34 1 0.2813 0.2813 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural NiH16C4S4N8Cl2\n_chemical_formula_sum \"Ni1 H16 C4 S4 N8 Cl2\"\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0004 0.0004 0.0000 1.0000\n H H1 1.0000 0.5456 0.8862 0.3516 1.0000\n H H2 1.0000 0.5346 0.1940 0.6484 1.0000\n H H3 1.0000 0.8862 0.5346 0.3406 1.0000\n H H4 1.0000 0.1940 0.5456 0.6594 1.0000\n H H5 1.0000 0.3936 0.6212 0.2162 1.0000\n H H6 1.0000 0.6230 0.8241 0.0773 1.0000\n H H7 1.0000 0.6212 0.4049 0.2276 1.0000\n H H8 1.0000 0.0605 0.0995 0.1843 1.0000\n H H9 1.0000 0.0395 0.4594 0.0199 1.0000\n H H10 1.0000 0.4394 0.0196 0.9801 1.0000\n H H11 1.0000 0.4594 0.4394 0.4198 1.0000\n H H12 1.0000 0.9650 0.9282 0.3575 1.0000\n H H13 1.0000 0.9447 0.6135 0.9931 1.0000\n H H14 1.0000 0.6204 0.9516 0.0069 1.0000\n H H15 1.0000 0.6135 0.6204 0.6688 1.0000\n H H16 1.0000 0.7084 0.9773 0.3962 1.0000\n C C1 1.0000 0.2467 0.7694 0.1752 1.0000\n C C2 1.0000 0.5943 0.0716 0.8248 1.0000\n C C3 1.0000 0.7694 0.5943 0.5227 1.0000\n C C4 1.0000 0.0929 0.2363 0.4565 1.0000\n S S1 1.0000 0.2804 0.0020 0.2204 1.0000\n S S2 1.0000 0.7816 0.0600 0.7796 1.0000\n S S3 1.0000 0.0020 0.7816 0.7216 1.0000\n S S4 1.0000 0.1587 0.4600 0.6376 1.0000\n N N1 1.0000 0.4057 0.7578 0.2613 1.0000\n N N2 1.0000 0.4966 0.1444 0.7387 1.0000\n N N3 1.0000 0.7578 0.4966 0.3521 1.0000\n N N4 1.0000 0.1230 0.2341 0.3046 1.0000\n N N5 1.0000 0.0648 0.6004 0.0542 1.0000\n N N6 1.0000 0.5463 0.0106 0.9458 1.0000\n N N7 1.0000 0.6004 0.5463 0.5356 1.0000\n N N8 1.0000 0.0106 0.0648 0.4644 1.0000\n Cl Cl1 1.0000 0.7335 0.7335 0.0000 1.0000\n Cl Cl2 1.0000 0.2813 0.2813 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7ccc7a28-8dd1-4663-ad75-a51e1f644bd0", "mp_id": "mp-696298", "action_prompt": "Rotate all surrounding atoms within 3.1505 angstrom of the center atom at index 16 by 135.3997 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BH2CO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH2CO\n_chemical_formula_sum 'B4 H8 C4 O4'\n_cell_volume 289.8649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.3397 0.5157 0.9999 1\n B B1 1 0.4843 0.6603 0.5001 1\n B B2 1 0.6603 0.4843 0.0001 1\n B B3 1 0.5157 0.3397 0.4999 1\n H H4 1 0.8695 0.2587 0.0618 1\n H H5 1 0.7413 0.1305 0.4382 1\n H H6 1 0.1305 0.7413 0.9382 1\n H H7 1 0.2587 0.8695 0.5618 1\n H H8 1 0.2644 0.4305 0.4881 1\n H H9 1 0.5695 0.7356 0.0119 1\n H H10 1 0.7356 0.5695 0.5119 1\n H H11 1 0.4305 0.2644 0.9881 1\n C C12 1 0.1898 0.5871 0.1217 1\n C C13 1 0.4129 0.8102 0.3783 1\n C C14 1 0.8102 0.4129 0.8783 1\n C C15 1 0.5871 0.1898 0.6217 1\n O O16 1 0.0834 0.6378 0.2171 1\n O O17 1 0.3622 0.9166 0.2829 1\n O O18 1 0.9166 0.3622 0.7829 1\n O O19 1 0.6378 0.0834 0.7171 1\n", "output": "data_image0\n_chemical_formula_structural B4H8C4O4\n_chemical_formula_sum \"B4 H8 C4 O4\"\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.7308 0.7917 0.8397 1.0000\n B B2 1.0000 0.4843 0.6603 0.5001 1.0000\n B B3 1.0000 0.6603 0.4843 0.0001 1.0000\n B B4 1.0000 0.5157 0.3397 0.4999 1.0000\n H H1 1.0000 0.8695 0.2587 0.0618 1.0000\n H H2 1.0000 0.7413 0.1305 0.4382 1.0000\n H H3 1.0000 0.1305 0.7413 0.9382 1.0000\n H H4 1.0000 0.2587 0.8695 0.5618 1.0000\n H H5 1.0000 0.2644 0.4305 0.4881 1.0000\n H H6 1.0000 0.5695 0.7356 0.0119 1.0000\n H H7 1.0000 0.7356 0.5695 0.5119 1.0000\n H H8 1.0000 0.4305 0.2644 0.9881 1.0000\n C C1 1.0000 0.2232 0.5455 0.2965 1.0000\n C C2 1.0000 0.4129 0.8102 0.3783 1.0000\n C C3 1.0000 0.8102 0.4129 0.8783 1.0000\n C C4 1.0000 0.5871 0.1899 0.6217 1.0000\n O O1 1.0000 0.0834 0.6378 0.2171 1.0000\n O O2 1.0000 0.3622 0.9166 0.2829 1.0000\n O O3 1.0000 0.9166 0.3622 0.7829 1.0000\n O O4 1.0000 0.6378 0.0834 0.7171 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5be252cb-68a5-4b7d-ae8e-1adc3dbbc272", "mp_id": "mp-696990", "action_prompt": "Rotate all surrounding atoms within 3.0388 angstrom of the center atom at index 43 by 220.2892 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaPH3C2N3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPH3C2N3O4\n_chemical_formula_sum 'Na4 P4 H12 C8 N12 O16'\n_cell_volume 665.7207\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9657 0.3009 0.3827 1\n Na Na1 1 0.5343 0.3009 0.8827 1\n Na Na2 1 0.0343 0.6991 0.6173 1\n Na Na3 1 0.4657 0.6991 0.1173 1\n P P4 1 0.5758 0.8434 0.3937 1\n P P5 1 0.9242 0.8434 0.8937 1\n P P6 1 0.4242 0.1566 0.6063 1\n P P7 1 0.0758 0.1566 0.1063 1\n H H8 1 0.7180 0.7983 0.1347 1\n H H9 1 0.7820 0.7983 0.6347 1\n H H10 1 0.2820 0.2017 0.8653 1\n H H11 1 0.2180 0.2017 0.3653 1\n H H12 1 0.5904 0.1720 0.3988 1\n H H13 1 0.9096 0.1720 0.8988 1\n H H14 1 0.4096 0.8280 0.6012 1\n H H15 1 0.0904 0.8280 0.1012 1\n H H16 1 0.7659 0.6716 0.6815 1\n H H17 1 0.7341 0.6716 0.1815 1\n H H18 1 0.2341 0.3284 0.3185 1\n H H19 1 0.2659 0.3284 0.8185 1\n C C20 1 0.8009 0.7227 0.4333 1\n C C21 1 0.6991 0.7227 0.9333 1\n C C22 1 0.1991 0.2773 0.5667 1\n C C23 1 0.3009 0.2773 0.0667 1\n C C24 1 0.7361 0.1150 0.3302 1\n C C25 1 0.7639 0.1150 0.8302 1\n C C26 1 0.2639 0.8850 0.6698 1\n C C27 1 0.2361 0.8850 0.1698 1\n N N28 1 0.6977 0.7300 0.4009 1\n N N29 1 0.8023 0.7300 0.9009 1\n N N30 1 0.3023 0.2700 0.5991 1\n N N31 1 0.1977 0.2700 0.0991 1\n N N32 1 0.6324 0.0732 0.3739 1\n N N33 1 0.8676 0.0732 0.8739 1\n N N34 1 0.3676 0.9268 0.6261 1\n N N35 1 0.1324 0.9268 0.1261 1\n N N36 1 0.7748 0.9670 0.2876 1\n N N37 1 0.7252 0.9670 0.7876 1\n N N38 1 0.2252 0.0330 0.7124 1\n N N39 1 0.2748 0.0330 0.2124 1\n O O40 1 0.5272 0.9357 0.2137 1\n O O41 1 0.9728 0.9357 0.7137 1\n O O42 1 0.4728 0.0643 0.7863 1\n O O43 1 0.0272 0.0643 0.2863 1\n O O44 1 0.4827 0.3210 0.4272 1\n O O45 1 0.0173 0.3210 0.9272 1\n O O46 1 0.5173 0.6790 0.5728 1\n O O47 1 0.9827 0.6790 0.0728 1\n O O48 1 0.8777 0.5923 0.5034 1\n O O49 1 0.6223 0.5923 0.0034 1\n O O50 1 0.1223 0.4077 0.4966 1\n O O51 1 0.3777 0.4077 0.9966 1\n O O52 1 0.7940 0.2661 0.3108 1\n O O53 1 0.7060 0.2661 0.8108 1\n O O54 1 0.2060 0.7339 0.6892 1\n O O55 1 0.2940 0.7339 0.1892 1\n", "output": "data_image0\n_chemical_formula_structural Na4P4H12C8N12O16\n_chemical_formula_sum \"Na4 P4 H12 C8 N12 O16\"\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1936 0.7992 0.3827 1.0000\n Na Na2 1.0000 0.5343 0.3009 0.8827 1.0000\n Na Na3 1.0000 0.6834 0.0986 0.6173 1.0000\n Na Na4 1.0000 0.4657 0.6991 0.1173 1.0000\n P P1 1.0000 0.5758 0.8434 0.3937 1.0000\n P P2 1.0000 0.9242 0.8434 0.8937 1.0000\n P P3 1.0000 0.4242 0.1566 0.6063 1.0000\n P P4 1.0000 0.0119 0.3147 0.1063 1.0000\n H H1 1.0000 0.7180 0.7983 0.1347 1.0000\n H H2 1.0000 0.7820 0.7983 0.6347 1.0000\n H H3 1.0000 0.2820 0.2017 0.8653 1.0000\n H H4 1.0000 0.8061 0.0577 0.3653 1.0000\n H H5 1.0000 0.5904 0.1720 0.3988 1.0000\n H H6 1.0000 0.9096 0.1720 0.8988 1.0000\n H H7 1.0000 0.4096 0.8280 0.6012 1.0000\n H H8 1.0000 0.0904 0.8280 0.1012 1.0000\n H H9 1.0000 0.7659 0.6716 0.6815 1.0000\n H H10 1.0000 0.7341 0.6716 0.1815 1.0000\n H H11 1.0000 0.2341 0.3284 0.3185 1.0000\n H H12 1.0000 0.2659 0.3284 0.8185 1.0000\n C C1 1.0000 0.8009 0.7227 0.4333 1.0000\n C C2 1.0000 0.6991 0.7227 0.9333 1.0000\n C C3 1.0000 0.1991 0.2773 0.5667 1.0000\n C C4 1.0000 0.3009 0.2773 0.0667 1.0000\n C C5 1.0000 0.7361 0.1150 0.3302 1.0000\n C C6 1.0000 0.7639 0.1150 0.8302 1.0000\n C C7 1.0000 0.2639 0.8850 0.6698 1.0000\n C C8 1.0000 0.2361 0.8850 0.1698 1.0000\n N N1 1.0000 0.6977 0.7300 0.4009 1.0000\n N N2 1.0000 0.8023 0.7300 0.9009 1.0000\n N N3 1.0000 0.3023 0.2700 0.5991 1.0000\n N N4 1.0000 0.8791 0.3764 0.0991 1.0000\n N N5 1.0000 0.6324 0.0732 0.3739 1.0000\n N N6 1.0000 0.8676 0.0732 0.8739 1.0000\n N N7 1.0000 0.3676 0.9268 0.6261 1.0000\n N N8 1.0000 0.6770 0.7618 0.1261 1.0000\n N N9 1.0000 0.7748 0.9670 0.2876 1.0000\n N N10 1.0000 0.7252 0.9670 0.7876 1.0000\n N N11 1.0000 0.2252 0.0330 0.7124 1.0000\n N N12 1.0000 0.2748 0.0330 0.2124 1.0000\n O O1 1.0000 0.5272 0.9357 0.2137 1.0000\n O O2 1.0000 0.9728 0.9357 0.7137 1.0000\n O O3 1.0000 0.4728 0.0643 0.7863 1.0000\n O O4 1.0000 0.0272 0.0643 0.2863 1.0000\n O O5 1.0000 0.4827 0.3210 0.4272 1.0000\n O O6 1.0000 0.7402 0.9095 0.9272 1.0000\n O O7 1.0000 0.5173 0.6790 0.5728 1.0000\n O O8 1.0000 0.9827 0.6790 0.0728 1.0000\n O O9 1.0000 0.8777 0.5923 0.5034 1.0000\n O O10 1.0000 0.6223 0.5923 0.0034 1.0000\n O O11 1.0000 0.1223 0.4077 0.4966 1.0000\n O O12 1.0000 0.3777 0.4077 0.9966 1.0000\n O O13 1.0000 0.7940 0.2661 0.3108 1.0000\n O O14 1.0000 0.7060 0.2661 0.8108 1.0000\n O O15 1.0000 0.2060 0.7339 0.6892 1.0000\n O O16 1.0000 0.2940 0.7339 0.1892 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9e906e2f-cf0f-4806-8d63-e1d5c8309426", "mp_id": "mp-697075", "action_prompt": "Rotate all surrounding atoms within 3.6501 angstrom of the center atom at index 7 by 236.8795 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti3Zn3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn3N\n_chemical_formula_sum 'Ti12 Zn12 N4'\n_cell_volume 371.8831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.8198 0.8198 0.1802 1\n Ti Ti1 1 0.1802 0.1802 0.8198 1\n Ti Ti2 1 0.8198 0.1802 0.8198 1\n Ti Ti3 1 0.1802 0.8198 0.1802 1\n Ti Ti4 1 0.1802 0.8198 0.8198 1\n Ti Ti5 1 0.8198 0.1802 0.1802 1\n Ti Ti6 1 0.4302 0.4302 0.0698 1\n Ti Ti7 1 0.0698 0.0698 0.4302 1\n Ti Ti8 1 0.4302 0.0698 0.4302 1\n Ti Ti9 1 0.0698 0.4302 0.0698 1\n Ti Ti10 1 0.0698 0.4302 0.4302 1\n Ti Ti11 1 0.4302 0.0698 0.0698 1\n Zn Zn12 1 0.1250 0.6250 0.6250 1\n Zn Zn13 1 0.6250 0.1250 0.6250 1\n Zn Zn14 1 0.6250 0.6250 0.1250 1\n Zn Zn15 1 0.6250 0.6250 0.6250 1\n Zn Zn16 1 0.7525 0.4158 0.4158 1\n Zn Zn17 1 0.4158 0.7525 0.4158 1\n Zn Zn18 1 0.4158 0.4158 0.7525 1\n Zn Zn19 1 0.4158 0.4158 0.4158 1\n Zn Zn20 1 0.4974 0.8342 0.8342 1\n Zn Zn21 1 0.8342 0.4974 0.8342 1\n Zn Zn22 1 0.8342 0.8342 0.4974 1\n Zn Zn23 1 0.8342 0.8342 0.8342 1\n N N24 1 0.6250 0.1250 0.1250 1\n N N25 1 0.1250 0.6250 0.1250 1\n N N26 1 0.1250 0.1250 0.6250 1\n N N27 1 0.1250 0.1250 0.1250 1\n", "output": "data_image0\n_chemical_formula_structural Ti12Zn12N4\n_chemical_formula_sum \"Ti12 Zn12 N4\"\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.8198 0.8198 0.1802 1.0000\n Ti Ti2 1.0000 0.1802 0.1802 0.8198 1.0000\n Ti Ti3 1.0000 0.1237 0.3882 0.0039 1.0000\n Ti Ti4 1.0000 0.8629 0.6600 0.9746 1.0000\n Ti Ti5 1.0000 0.1681 0.2281 0.4358 1.0000\n Ti Ti6 1.0000 0.8186 0.8200 0.5427 1.0000\n Ti Ti7 1.0000 0.4302 0.4302 0.0698 1.0000\n Ti Ti8 1.0000 0.0698 0.0698 0.4302 1.0000\n Ti Ti9 1.0000 0.4302 0.0698 0.4302 1.0000\n Ti Ti10 1.0000 0.2832 0.6593 0.4137 1.0000\n Ti Ti11 1.0000 0.4552 0.9795 0.1100 1.0000\n Ti Ti12 1.0000 0.2583 0.7496 0.7339 1.0000\n Zn Zn1 1.0000 0.8116 0.1038 0.7729 1.0000\n Zn Zn2 1.0000 0.7770 0.2290 0.2170 1.0000\n Zn Zn3 1.0000 0.6250 0.6250 0.1250 1.0000\n Zn Zn4 1.0000 0.6250 0.6250 0.6250 1.0000\n Zn Zn5 1.0000 0.1157 0.9704 0.1350 1.0000\n Zn Zn6 1.0000 0.1390 0.8861 0.8359 1.0000\n Zn Zn7 1.0000 0.4158 0.4158 0.7525 1.0000\n Zn Zn8 1.0000 0.4158 0.4158 0.4158 1.0000\n Zn Zn9 1.0000 0.4974 0.8342 0.8342 1.0000\n Zn Zn10 1.0000 0.8342 0.4974 0.8342 1.0000\n Zn Zn11 1.0000 0.6836 0.9381 0.6946 1.0000\n Zn Zn12 1.0000 0.8443 0.2373 0.4108 1.0000\n N N1 1.0000 0.6250 0.1250 0.1250 1.0000\n N N2 1.0000 0.1250 0.6250 0.1250 1.0000\n N N3 1.0000 0.2770 0.2290 0.2171 1.0000\n N N4 1.0000 0.0384 0.7848 0.6383 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "da7f722c-0446-406b-bb95-4e1106a829bf", "mp_id": "mp-697458", "action_prompt": "Rotate all surrounding atoms within 1.8175 angstrom of the center atom at index 13 by 156.3401 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KNiH9(CO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiH9(CO5)2\n_chemical_formula_sum 'K2 Ni2 H18 C4 O20'\n_cell_volume 433.8305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9999 0.9998 0.0001 1\n K K1 1 0.0001 0.5004 0.5000 1\n Ni Ni2 1 0.5003 0.0005 0.5001 1\n Ni Ni3 1 0.4996 0.4993 0.0002 1\n H H4 1 0.0003 0.2506 0.2500 1\n H H5 1 0.0001 0.7502 0.7501 1\n H H6 1 0.8673 0.5514 0.1870 1\n H H7 1 0.8677 0.0517 0.6867 1\n H H8 1 0.1322 0.4482 0.8133 1\n H H9 1 0.1326 0.9483 0.3131 1\n H H10 1 0.7525 0.6683 0.2422 1\n H H11 1 0.7528 0.1684 0.7417 1\n H H12 1 0.2471 0.3315 0.7582 1\n H H13 1 0.2474 0.8316 0.2578 1\n H H14 1 0.5777 0.1733 0.1648 1\n H H15 1 0.5778 0.6737 0.6649 1\n H H16 1 0.4222 0.8264 0.8352 1\n H H17 1 0.4223 0.3267 0.3352 1\n H H18 1 0.5997 0.2060 0.0000 1\n H H19 1 0.5999 0.7063 0.5000 1\n H H20 1 0.4002 0.7937 0.0001 1\n H H21 1 0.4005 0.2941 0.5000 1\n C C22 1 0.7949 0.4693 0.8366 1\n C C23 1 0.7951 0.9694 0.3365 1\n C C24 1 0.2049 0.5305 0.1633 1\n C C25 1 0.2050 0.0307 0.6633 1\n O O26 1 0.7663 0.6249 0.1560 1\n O O27 1 0.7673 0.1258 0.6554 1\n O O28 1 0.2329 0.3743 0.8445 1\n O O29 1 0.2337 0.8751 0.3440 1\n O O30 1 0.5101 0.2067 0.0639 1\n O O31 1 0.5101 0.7070 0.5639 1\n O O32 1 0.4898 0.7930 0.9361 1\n O O33 1 0.4901 0.2934 0.4360 1\n O O34 1 0.6955 0.5748 0.8543 1\n O O35 1 0.6958 0.0751 0.3542 1\n O O36 1 0.3042 0.4247 0.1458 1\n O O37 1 0.3043 0.9252 0.6456 1\n O O38 1 0.7520 0.2784 0.8809 1\n O O39 1 0.7520 0.7784 0.3809 1\n O O40 1 0.2478 0.7214 0.1190 1\n O O41 1 0.2480 0.2216 0.6191 1\n O O42 1 0.9518 0.5655 0.7664 1\n O O43 1 0.9519 0.0654 0.2663 1\n O O44 1 0.0481 0.4345 0.2336 1\n O O45 1 0.0483 0.9346 0.7336 1\n", "output": "data_image0\n_chemical_formula_structural K2Ni2H18C4O20\n_chemical_formula_sum \"K2 Ni2 H18 C4 O20\"\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9999 0.9998 0.0001 1.0000\n K K2 1.0000 0.0001 0.5004 0.5000 1.0000\n Ni Ni1 1.0000 0.5003 0.0005 0.5001 1.0000\n Ni Ni2 1.0000 0.4996 0.4993 0.0002 1.0000\n H H1 1.0000 0.0003 0.2506 0.2500 1.0000\n H H2 1.0000 0.0002 0.7502 0.7501 1.0000\n H H3 1.0000 0.8673 0.5514 0.1870 1.0000\n H H4 1.0000 0.8677 0.0517 0.6867 1.0000\n H H5 1.0000 0.1322 0.4482 0.8133 1.0000\n H H6 1.0000 0.0024 0.7624 0.1709 1.0000\n H H7 1.0000 0.7525 0.6683 0.2422 1.0000\n H H8 1.0000 0.7528 0.1684 0.7417 1.0000\n H H9 1.0000 0.2471 0.3315 0.7582 1.0000\n H H10 1.0000 0.2474 0.8316 0.2578 1.0000\n H H11 1.0000 0.5777 0.1733 0.1648 1.0000\n H H12 1.0000 0.5778 0.6737 0.6649 1.0000\n H H13 1.0000 0.4222 0.8264 0.8352 1.0000\n H H14 1.0000 0.4223 0.3267 0.3352 1.0000\n H H15 1.0000 0.5997 0.2060 0.0000 1.0000\n H H16 1.0000 0.5999 0.7063 0.5000 1.0000\n H H17 1.0000 0.4002 0.7937 0.0001 1.0000\n H H18 1.0000 0.4005 0.2941 0.5000 1.0000\n C C1 1.0000 0.7949 0.4693 0.8366 1.0000\n C C2 1.0000 0.7951 0.9694 0.3365 1.0000\n C C3 1.0000 0.2049 0.5305 0.1633 1.0000\n C C4 1.0000 0.2050 0.0307 0.6633 1.0000\n O O1 1.0000 0.7663 0.6249 0.1560 1.0000\n O O2 1.0000 0.7673 0.1258 0.6554 1.0000\n O O3 1.0000 0.2329 0.3743 0.8445 1.0000\n O O4 1.0000 0.1512 0.8434 0.1620 1.0000\n O O5 1.0000 0.5101 0.2067 0.0639 1.0000\n O O6 1.0000 0.5101 0.7070 0.5639 1.0000\n O O7 1.0000 0.4898 0.7930 0.9361 1.0000\n O O8 1.0000 0.4901 0.2934 0.4360 1.0000\n O O9 1.0000 0.6955 0.5748 0.8543 1.0000\n O O10 1.0000 0.6958 0.0751 0.3542 1.0000\n O O11 1.0000 0.3042 0.4247 0.1458 1.0000\n O O12 1.0000 0.3043 0.9252 0.6456 1.0000\n O O13 1.0000 0.7520 0.2784 0.8809 1.0000\n O O14 1.0000 0.7520 0.7784 0.3809 1.0000\n O O15 1.0000 0.4157 0.8474 0.4237 1.0000\n O O16 1.0000 0.2480 0.2216 0.6191 1.0000\n O O17 1.0000 0.9518 0.5655 0.7664 1.0000\n O O18 1.0000 0.9519 0.0654 0.2663 1.0000\n O O19 1.0000 0.0481 0.4345 0.2336 1.0000\n O O20 1.0000 0.0483 0.9346 0.7336 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f5f9a17b-9ca4-49c3-895d-d8bdc09376a9", "mp_id": "mp-697721", "action_prompt": "Rotate all surrounding atoms within 3.8513 angstrom of the center atom at index 23 by 46.1976 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H8C2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C2NCl\n_chemical_formula_sum 'H32 C8 N4 Cl4'\n_cell_volume 544.8902\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3559 0.7806 0.4246 1\n H H1 1 0.6441 0.2194 0.5754 1\n H H2 1 0.1441 0.0687 0.9246 1\n H H3 1 0.8559 0.9313 0.0754 1\n H H4 1 0.2808 0.5315 0.2506 1\n H H5 1 0.7192 0.4685 0.7494 1\n H H6 1 0.2192 0.9698 0.7506 1\n H H7 1 0.7808 0.0302 0.2494 1\n H H8 1 0.5700 0.6386 0.4859 1\n H H9 1 0.8473 0.3614 0.9315 1\n H H10 1 0.9300 0.9158 0.5685 1\n H H11 1 0.6527 0.0842 0.0141 1\n H H12 1 0.4300 0.3614 0.5141 1\n H H13 1 0.1527 0.6386 0.0685 1\n H H14 1 0.0700 0.0842 0.4315 1\n H H15 1 0.3473 0.9158 0.9859 1\n H H16 1 0.5104 0.4444 0.1906 1\n H H17 1 0.7462 0.5556 0.0660 1\n H H18 1 0.9896 0.6801 0.4340 1\n H H19 1 0.7538 0.3199 0.3094 1\n H H20 1 0.4896 0.5556 0.8094 1\n H H21 1 0.2538 0.4444 0.9340 1\n H H22 1 0.0104 0.3199 0.5660 1\n H H23 1 0.2462 0.6801 0.6906 1\n H H24 1 0.5880 0.7060 0.3612 1\n H H25 1 0.6552 0.2940 0.8820 1\n H H26 1 0.9120 0.7732 0.6180 1\n H H27 1 0.8448 0.2268 0.1388 1\n H H28 1 0.4120 0.2940 0.6388 1\n H H29 1 0.3448 0.7060 0.1180 1\n H H30 1 0.0880 0.2268 0.3820 1\n H H31 1 0.1552 0.7732 0.8612 1\n C C32 1 0.5165 0.6031 0.3333 1\n C C33 1 0.7302 0.3969 0.9134 1\n C C34 1 0.9835 0.8168 0.5866 1\n C C35 1 0.7698 0.1832 0.1667 1\n C C36 1 0.4835 0.3969 0.6667 1\n C C37 1 0.2698 0.6031 0.0866 1\n C C38 1 0.0165 0.1832 0.4134 1\n C C39 1 0.2302 0.8168 0.8333 1\n N N40 1 0.3515 0.6324 0.2809 1\n N N41 1 0.6485 0.3676 0.7191 1\n N N42 1 0.1485 0.9295 0.7809 1\n N N43 1 0.8515 0.0705 0.2191 1\n Cl Cl44 1 0.3556 0.0588 0.7032 1\n Cl Cl45 1 0.6444 0.9412 0.2968 1\n Cl Cl46 1 0.1444 0.3476 0.2032 1\n Cl Cl47 1 0.8556 0.6524 0.7968 1\n", "output": "data_image0\n_chemical_formula_structural H32C8N4Cl4\n_chemical_formula_sum \"H32 C8 N4 Cl4\"\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3559 0.7806 0.4246 1.0000\n H H2 1.0000 0.6441 0.2194 0.5754 1.0000\n H H3 1.0000 0.7803 0.0825 0.9246 1.0000\n H H4 1.0000 0.8559 0.9313 0.0754 1.0000\n H H5 1.0000 0.1000 0.6407 0.2506 1.0000\n H H6 1.0000 0.7192 0.4685 0.7494 1.0000\n H H7 1.0000 0.0564 0.8867 0.7506 1.0000\n H H8 1.0000 0.7808 0.0302 0.2494 1.0000\n H H9 1.0000 0.5700 0.6386 0.4859 1.0000\n H H10 1.0000 0.8473 0.3614 0.9315 1.0000\n H H11 1.0000 0.3923 0.3855 0.5685 1.0000\n H H12 1.0000 0.6527 0.0842 0.0141 1.0000\n H H13 1.0000 0.4749 0.5793 0.5141 1.0000\n H H14 1.0000 0.1527 0.6386 0.0685 1.0000\n H H15 1.0000 0.0700 0.0842 0.4315 1.0000\n H H16 1.0000 0.3167 0.9073 0.9859 1.0000\n H H17 1.0000 0.5104 0.4444 0.1906 1.0000\n H H18 1.0000 0.7462 0.5556 0.0660 1.0000\n H H19 1.0000 0.5149 0.2556 0.4340 1.0000\n H H20 1.0000 0.7538 0.3199 0.3094 1.0000\n H H21 1.0000 0.5519 0.7426 0.8094 1.0000\n H H22 1.0000 0.2538 0.4444 0.9340 1.0000\n H H23 1.0000 0.2956 0.2327 0.5660 1.0000\n H H24 1.0000 0.2462 0.6801 0.6906 1.0000\n H H25 1.0000 0.5880 0.7060 0.3612 1.0000\n H H26 1.0000 0.6552 0.2940 0.8820 1.0000\n H H27 1.0000 0.5171 0.2510 0.6180 1.0000\n H H28 1.0000 0.8448 0.2268 0.1388 1.0000\n H H29 1.0000 0.5917 0.4962 0.6388 1.0000\n H H30 1.0000 0.9265 0.8450 0.1180 1.0000\n H H31 1.0000 0.2934 0.2373 0.3820 1.0000\n H H32 1.0000 0.2322 0.6673 0.8612 1.0000\n C C1 1.0000 0.5165 0.6031 0.3333 1.0000\n C C2 1.0000 0.7302 0.3969 0.9134 1.0000\n C C3 1.0000 0.5068 0.3424 0.5866 1.0000\n C C4 1.0000 0.7698 0.1832 0.1667 1.0000\n C C5 1.0000 0.5752 0.6279 0.6667 1.0000\n C C6 1.0000 0.2698 0.6031 0.0866 1.0000\n C C7 1.0000 0.0165 0.1832 0.4134 1.0000\n C C8 1.0000 0.2263 0.7609 0.8333 1.0000\n N N1 1.0000 0.3515 0.6324 0.2809 1.0000\n N N2 1.0000 0.6485 0.3676 0.7191 1.0000\n N N3 1.0000 0.0640 0.7987 0.7809 1.0000\n N N4 1.0000 0.8515 0.0705 0.2191 1.0000\n Cl Cl1 1.0000 0.3556 0.0588 0.7032 1.0000\n Cl Cl2 1.0000 0.6444 0.9412 0.2968 1.0000\n Cl Cl3 1.0000 0.1260 0.3984 0.2032 1.0000\n Cl Cl4 1.0000 0.8556 0.6524 0.7968 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d7d9cd5f-f625-4b6a-b070-ec50a0b528c9", "mp_id": "mp-698312", "action_prompt": "Rotate all surrounding atoms within 3.7196 angstrom of the center atom at index 7 by 196.2573 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K4H4PtC6S2(NO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4H4PtC6S2(NO6)2\n_chemical_formula_sum 'K4 H4 Pt1 C6 S2 N2 O12'\n_cell_volume 500.6263\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5937 0.7559 0.4491 1\n K K1 1 0.4063 0.2441 0.5509 1\n K K2 1 0.5499 0.0977 0.1923 1\n K K3 1 0.4501 0.9023 0.8077 1\n H H4 1 0.8540 0.4565 0.4011 1\n H H5 1 0.1460 0.5435 0.5989 1\n H H6 1 0.8471 0.2826 0.4659 1\n H H7 1 0.1529 0.7174 0.5341 1\n Pt Pt8 1 0.0000 0.0000 0.0000 1\n C C9 1 0.1984 0.3557 0.2278 1\n C C10 1 0.8016 0.6443 0.7722 1\n C C11 1 0.9883 0.8669 0.2326 1\n C C12 1 0.0117 0.1331 0.7674 1\n C C13 1 0.1093 0.8346 0.3436 1\n C C14 1 0.8907 0.1654 0.6564 1\n S S15 1 0.0566 0.3287 0.1000 1\n S S16 1 0.9434 0.6713 0.9000 1\n N N17 1 0.3024 0.3794 0.3179 1\n N N18 1 0.6976 0.6206 0.6821 1\n O O19 1 0.1125 0.9242 0.1474 1\n O O20 1 0.8875 0.0758 0.8526 1\n O O21 1 0.7986 0.8459 0.2338 1\n O O22 1 0.2014 0.1541 0.7662 1\n O O23 1 0.3069 0.9082 0.3544 1\n O O24 1 0.6931 0.0918 0.6456 1\n O O25 1 0.9934 0.7428 0.4178 1\n O O26 1 0.0066 0.2572 0.5822 1\n O O27 1 0.7633 0.3213 0.4076 1\n O O28 1 0.2367 0.6787 0.5924 1\n O O29 1 0.5327 0.2693 0.9837 1\n O O30 1 0.4673 0.7307 0.0163 1\n", "output": "data_image0\n_chemical_formula_structural K4H4PtC6S2N2O12\n_chemical_formula_sum \"K4 H4 Pt1 C6 S2 N2 O12\"\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7312 0.7431 0.4491 1.0000\n K K2 1.0000 0.0879 0.2980 0.5509 1.0000\n K K3 1.0000 0.5499 0.0977 0.1923 1.0000\n K K4 1.0000 0.9279 0.7856 0.8077 1.0000\n H H1 1.0000 0.5842 0.0994 0.4011 1.0000\n H H2 1.0000 0.2350 0.9417 0.5989 1.0000\n H H3 1.0000 0.6662 0.3237 0.4659 1.0000\n H H4 1.0000 0.1529 0.7174 0.5341 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.1984 0.3557 0.2278 1.0000\n C C2 1.0000 0.6931 0.1319 0.7722 1.0000\n C C3 1.0000 0.9883 0.8669 0.2326 1.0000\n C C4 1.0000 0.0117 0.1331 0.7674 1.0000\n C C5 1.0000 0.0909 0.4559 0.3436 1.0000\n C C6 1.0000 0.8907 0.1654 0.6564 1.0000\n S S1 1.0000 0.0566 0.3287 0.1000 1.0000\n S S2 1.0000 0.9434 0.6713 0.9000 1.0000\n N N1 1.0000 0.0583 0.9726 0.3179 1.0000\n N N2 1.0000 0.7608 0.0686 0.6821 1.0000\n O O1 1.0000 0.1125 0.9242 0.1474 1.0000\n O O2 1.0000 0.8875 0.0758 0.8526 1.0000\n O O3 1.0000 0.7986 0.8459 0.2338 1.0000\n O O4 1.0000 0.3647 0.4782 0.7662 1.0000\n O O5 1.0000 0.9002 0.4404 0.3544 1.0000\n O O6 1.0000 0.6931 0.0918 0.6456 1.0000\n O O7 1.0000 0.3790 0.8472 0.4178 1.0000\n O O8 1.0000 0.4401 0.1939 0.5822 1.0000\n O O9 1.0000 0.7073 0.2212 0.4076 1.0000\n O O10 1.0000 0.1118 0.8200 0.5924 1.0000\n O O11 1.0000 0.5327 0.2693 0.9837 1.0000\n O O12 1.0000 0.4673 0.7307 0.0163 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1fe4bb1b-1593-45fe-817e-609098a4bfce", "mp_id": "mp-7022", "action_prompt": "Rotate all surrounding atoms within 2.8292 angstrom of the center atom at index 15 by 260.5475 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V5As3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5As3\n_chemical_formula_sum 'V10 As6'\n_cell_volume 217.5455\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5790 0.6933 0.1488 1\n V V1 1 0.4210 0.3067 0.8512 1\n V V2 1 0.7277 0.8512 0.6933 1\n V V3 1 0.2723 0.1488 0.3067 1\n V V4 1 0.9210 0.8512 0.3067 1\n V V5 1 0.2277 0.6933 0.8512 1\n V V6 1 0.2500 0.5000 0.5000 1\n V V7 1 0.7500 0.5000 0.5000 1\n V V8 1 0.0790 0.1488 0.6933 1\n V V9 1 0.7723 0.3067 0.1488 1\n As As10 1 0.8364 0.5000 0.8272 1\n As As11 1 0.6636 0.1728 0.5000 1\n As As12 1 0.3364 0.8272 0.5000 1\n As As13 1 0.1636 0.5000 0.1728 1\n As As14 1 0.7500 -0.0000 -0.0000 1\n As As15 1 0.2500 -0.0000 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural V10As6\n_chemical_formula_sum \"V10 As6\"\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.8006 0.7394 0.6595 1.0000\n V V2 1.0000 0.3637 0.1100 0.1627 1.0000\n V V3 1.0000 0.5489 0.1763 0.7258 1.0000\n V V4 1.0000 0.6153 0.6730 0.0964 1.0000\n V V5 1.0000 0.3265 0.5577 0.7893 1.0000\n V V6 1.0000 0.2047 0.0465 0.5441 1.0000\n V V7 1.0000 0.2500 0.5000 0.5000 1.0000\n V V8 1.0000 0.7500 0.5000 0.5000 1.0000\n V V9 1.0000 0.8377 0.2917 0.0329 1.0000\n V V10 1.0000 0.9595 0.8029 0.2781 1.0000\n As As1 1.0000 0.8364 0.5000 0.8272 1.0000\n As As2 1.0000 0.6636 0.1728 0.5000 1.0000\n As As3 1.0000 0.3364 0.8272 0.5000 1.0000\n As As4 1.0000 0.1636 0.5000 0.1728 1.0000\n As As5 1.0000 0.7500 0.0000 0.0000 1.0000\n As As6 1.0000 0.2500 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "db320879-6a63-4432-a5f9-c725f651d978", "mp_id": "mp-703291", "action_prompt": "Rotate all surrounding atoms within 3.9628 angstrom of the center atom at index 3 by 246.6161 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3CuP2Br3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3CuP2Br3O7\n_chemical_formula_sum 'Ba6 Cu2 P4 Br6 O14'\n_cell_volume 687.3741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7552 0.6040 0.9325 1\n Ba Ba1 1 0.7576 0.0633 0.6731 1\n Ba Ba2 1 0.2523 0.6440 0.6100 1\n Ba Ba3 1 0.7368 0.3327 0.3925 1\n Ba Ba4 1 0.2577 0.9844 0.3761 1\n Ba Ba5 1 0.2364 0.3696 0.0120 1\n Cu Cu6 1 0.2504 0.0013 0.0044 1\n Cu Cu7 1 0.7465 0.9933 0.9902 1\n P P8 1 0.0270 0.3175 0.6433 1\n P P9 1 0.4711 0.3342 0.6742 1\n P P10 1 0.9108 0.6925 0.3729 1\n P P11 1 0.5916 0.6896 0.3663 1\n Br Br12 1 0.2544 0.0182 0.7841 1\n Br Br13 1 0.2463 0.7624 0.9782 1\n Br Br14 1 0.7481 0.7925 0.7549 1\n Br Br15 1 0.2509 0.2161 0.2333 1\n Br Br16 1 0.7396 0.2364 0.0291 1\n Br Br17 1 0.7404 0.9660 0.1998 1\n O O18 1 0.9610 0.3398 0.7916 1\n O O19 1 0.2443 0.2756 0.6277 1\n O O20 1 0.5520 0.1900 0.5497 1\n O O21 1 0.9450 0.1784 0.5165 1\n O O22 1 0.4949 0.4587 0.6307 1\n O O23 1 0.9958 0.4545 0.6258 1\n O O24 1 0.5247 0.5615 0.3872 1\n O O25 1 0.9722 0.5626 0.3906 1\n O O26 1 0.5241 0.8404 0.4750 1\n O O27 1 0.9793 0.8430 0.4861 1\n O O28 1 0.0000 0.6945 0.2320 1\n O O29 1 0.5090 0.6851 0.2199 1\n O O30 1 0.9731 0.5543 0.1000 1\n O O31 1 0.5254 0.5416 0.0890 1\n", "output": "data_image0\n_chemical_formula_structural Ba6Cu2P4Br6O14\n_chemical_formula_sum \"Ba6 Cu2 P4 Br6 O14\"\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7552 0.6040 0.9325 1.0000\n Ba Ba2 1.0000 0.7576 0.0633 0.6731 1.0000\n Ba Ba3 1.0000 0.2523 0.6440 0.6100 1.0000\n Ba Ba4 1.0000 0.7368 0.3327 0.3925 1.0000\n Ba Ba5 1.0000 0.2577 0.9844 0.3761 1.0000\n Ba Ba6 1.0000 0.2364 0.3696 0.0120 1.0000\n Cu Cu1 1.0000 0.2504 0.0013 0.0044 1.0000\n Cu Cu2 1.0000 0.7465 0.9933 0.9902 1.0000\n P P1 1.0000 0.8484 0.9520 0.6433 1.0000\n P P2 1.0000 0.6714 0.6887 0.6742 1.0000\n P P3 1.0000 0.9108 0.6925 0.3729 1.0000\n P P4 1.0000 0.5916 0.6896 0.3663 1.0000\n Br Br1 1.0000 0.2544 0.0182 0.7841 1.0000\n Br Br2 1.0000 0.2463 0.7624 0.9782 1.0000\n Br Br3 1.0000 0.7481 0.7925 0.7549 1.0000\n Br Br4 1.0000 0.8763 0.5741 0.2333 1.0000\n Br Br5 1.0000 0.8324 0.1226 0.0291 1.0000\n Br Br6 1.0000 0.7088 0.9545 0.1998 1.0000\n O O1 1.0000 0.9610 0.3398 0.7916 1.0000\n O O2 1.0000 0.2443 0.2756 0.6277 1.0000\n O O3 1.0000 0.5217 0.6098 0.5497 1.0000\n O O4 1.0000 0.3672 0.3461 0.5165 1.0000\n O O5 1.0000 0.8565 0.5961 0.6307 1.0000\n O O6 1.0000 0.6505 0.2812 0.6258 1.0000\n O O7 1.0000 0.1346 0.3730 0.3872 1.0000\n O O8 1.0000 0.9523 0.0950 0.3906 1.0000\n O O9 1.0000 0.5241 0.8404 0.4750 1.0000\n O O10 1.0000 0.9793 0.8430 0.4861 1.0000\n O O11 1.0000 0.0000 0.6945 0.2320 1.0000\n O O12 1.0000 0.5090 0.6851 0.2199 1.0000\n O O13 1.0000 0.9731 0.5543 0.1000 1.0000\n O O14 1.0000 0.5254 0.5416 0.0890 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "78151aba-e11a-414c-a206-6ed9bf4960cd", "mp_id": "mp-704116", "action_prompt": "Rotate all surrounding atoms within 3.3032 angstrom of the center atom at index 74 by 130.6147 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KMn2Zn3(Si2O5)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn2Zn3(Si2O5)6\n_chemical_formula_sum 'K2 Mn4 Zn6 Si24 O60'\n_cell_volume 1327.6033\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.2472 1\n K K1 1 0.0000 0.0000 0.7472 1\n Mn Mn2 1 0.3333 0.6667 0.2504 1\n Mn Mn3 1 0.3333 0.6667 0.7504 1\n Mn Mn4 1 0.6667 0.3333 0.2504 1\n Mn Mn5 1 0.6667 0.3333 0.7504 1\n Zn Zn6 1 0.0000 0.5000 0.7506 1\n Zn Zn7 1 0.5000 0.0000 0.2506 1\n Zn Zn8 1 0.5000 0.0000 0.7506 1\n Zn Zn9 1 0.5000 0.5000 0.7506 1\n Zn Zn10 1 0.0000 0.5000 0.2506 1\n Zn Zn11 1 0.5000 0.5000 0.2506 1\n Si Si12 1 0.2353 0.8871 0.3893 1\n Si Si13 1 0.2353 0.3481 0.1119 1\n Si Si14 1 0.8871 0.2353 0.8893 1\n Si Si15 1 0.6519 0.8871 0.8893 1\n Si Si16 1 0.3481 0.2353 0.3893 1\n Si Si17 1 0.7647 0.6519 0.1119 1\n Si Si18 1 0.7647 0.1129 0.3893 1\n Si Si19 1 0.6519 0.7647 0.6119 1\n Si Si20 1 0.6519 0.8872 0.1119 1\n Si Si21 1 0.8872 0.2353 0.1119 1\n Si Si22 1 0.2353 0.8872 0.6119 1\n Si Si23 1 0.1129 0.7647 0.8893 1\n Si Si24 1 0.1129 0.3481 0.3893 1\n Si Si25 1 0.3481 0.1129 0.8893 1\n Si Si26 1 0.3481 0.1128 0.1119 1\n Si Si27 1 0.2353 0.3481 0.8893 1\n Si Si28 1 0.6519 0.7647 0.3893 1\n Si Si29 1 0.3481 0.2353 0.6119 1\n Si Si30 1 0.1128 0.3481 0.6119 1\n Si Si31 1 0.8872 0.6519 0.6119 1\n Si Si32 1 0.7647 0.6519 0.8893 1\n Si Si33 1 0.1128 0.7647 0.1119 1\n Si Si34 1 0.8871 0.6519 0.3893 1\n Si Si35 1 0.7647 0.1128 0.6119 1\n O O36 1 0.8774 0.6216 0.5006 1\n O O37 1 0.2764 0.0583 0.3610 1\n O O38 1 0.7442 0.6216 0.0006 1\n O O39 1 0.5024 0.6577 0.6712 1\n O O40 1 0.6580 0.1556 0.3298 1\n O O41 1 0.3420 0.8444 0.3298 1\n O O42 1 0.2178 0.9417 0.1404 1\n O O43 1 0.4976 0.1553 0.1712 1\n O O44 1 0.7822 0.7239 0.6404 1\n O O45 1 0.3784 0.1226 0.0006 1\n O O46 1 0.2764 0.2181 0.8610 1\n O O47 1 0.7442 0.1226 0.5006 1\n O O48 1 0.2558 0.8774 0.5006 1\n O O49 1 0.2178 0.2761 0.6404 1\n O O50 1 0.6216 0.7442 0.5006 1\n O O51 1 0.2181 0.9417 0.8610 1\n O O52 1 0.6577 0.1553 0.6712 1\n O O53 1 0.8447 0.5024 0.6712 1\n O O54 1 0.1556 0.4976 0.3298 1\n O O55 1 0.0583 0.2761 0.1404 1\n O O56 1 0.1553 0.4976 0.6712 1\n O O57 1 0.6216 0.8774 0.0006 1\n O O58 1 0.2761 0.0583 0.6404 1\n O O59 1 0.2761 0.2178 0.1404 1\n O O60 1 0.7239 0.7822 0.1404 1\n O O61 1 0.1553 0.6577 0.1712 1\n O O62 1 0.3423 0.4976 0.1712 1\n O O63 1 0.8447 0.3423 0.1712 1\n O O64 1 0.3784 0.2558 0.5006 1\n O O65 1 0.9417 0.2181 0.3610 1\n O O66 1 0.2181 0.2764 0.3610 1\n O O67 1 0.7236 0.7819 0.8610 1\n O O68 1 0.9417 0.2178 0.6404 1\n O O69 1 0.9417 0.7236 0.8610 1\n O O70 1 0.3420 0.4976 0.8298 1\n O O71 1 0.1556 0.6580 0.8298 1\n O O72 1 0.7236 0.9417 0.3610 1\n O O73 1 0.7822 0.0583 0.1404 1\n O O74 1 0.4976 0.1556 0.8298 1\n O O75 1 0.2558 0.3784 0.0006 1\n O O76 1 0.7819 0.7236 0.3610 1\n O O77 1 0.3423 0.8447 0.6712 1\n O O78 1 0.0583 0.7819 0.3610 1\n O O79 1 0.9417 0.7239 0.1404 1\n O O80 1 0.8444 0.3420 0.8298 1\n O O81 1 0.5024 0.8447 0.1712 1\n O O82 1 0.6577 0.5024 0.1712 1\n O O83 1 0.5024 0.6580 0.3298 1\n O O84 1 0.7819 0.0583 0.8610 1\n O O85 1 0.7239 0.9417 0.6404 1\n O O86 1 0.4976 0.3423 0.6712 1\n O O87 1 0.0583 0.7822 0.6404 1\n O O88 1 0.6580 0.5024 0.8298 1\n O O89 1 0.8774 0.2558 0.0006 1\n O O90 1 0.5024 0.8444 0.8298 1\n O O91 1 0.1226 0.3784 0.5006 1\n O O92 1 0.8444 0.5024 0.3298 1\n O O93 1 0.0583 0.2764 0.8610 1\n O O94 1 0.4976 0.3420 0.3298 1\n O O95 1 0.1226 0.7442 0.0006 1\n", "output": "data_image0\n_chemical_formula_structural K2Mn4Zn6Si24O60\n_chemical_formula_sum \"K2 Mn4 Zn6 Si24 O60\"\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.2472 1.0000\n K K2 1.0000 0.0000 0.0000 0.7472 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2504 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.7504 1.0000\n Mn Mn3 1.0000 0.6667 0.3333 0.2504 1.0000\n Mn Mn4 1.0000 0.6183 0.3333 0.9252 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.7506 1.0000\n Zn Zn2 1.0000 0.5000 0.0000 0.2506 1.0000\n Zn Zn3 1.0000 0.4513 0.0000 0.9251 1.0000\n Zn Zn4 1.0000 0.5000 0.5000 0.7506 1.0000\n Zn Zn5 1.0000 0.0000 0.5000 0.2506 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.2506 1.0000\n Si Si1 1.0000 0.2353 0.8871 0.3893 1.0000\n Si Si2 1.0000 0.2353 0.3481 0.1119 1.0000\n Si Si3 1.0000 0.8871 0.2353 0.8893 1.0000\n Si Si4 1.0000 0.6519 0.8871 0.8893 1.0000\n Si Si5 1.0000 0.3481 0.2353 0.3893 1.0000\n Si Si6 1.0000 0.7647 0.6519 0.1119 1.0000\n Si Si7 1.0000 0.7647 0.1129 0.3893 1.0000\n Si Si8 1.0000 0.6519 0.7647 0.6119 1.0000\n Si Si9 1.0000 0.6519 0.8872 0.1119 1.0000\n Si Si10 1.0000 0.8872 0.2353 0.1119 1.0000\n Si Si11 1.0000 0.2353 0.8872 0.6119 1.0000\n Si Si12 1.0000 0.1129 0.7647 0.8893 1.0000\n Si Si13 1.0000 0.1129 0.3481 0.3893 1.0000\n Si Si14 1.0000 0.4969 0.1129 0.7212 1.0000\n Si Si15 1.0000 0.3481 0.1128 0.1119 1.0000\n Si Si16 1.0000 0.2353 0.3481 0.8893 1.0000\n Si Si17 1.0000 0.6519 0.7647 0.3893 1.0000\n Si Si18 1.0000 0.3481 0.2353 0.6119 1.0000\n Si Si19 1.0000 0.1128 0.3481 0.6119 1.0000\n Si Si20 1.0000 0.8872 0.6519 0.6119 1.0000\n Si Si21 1.0000 0.7647 0.6519 0.8893 1.0000\n Si Si22 1.0000 0.1128 0.7647 0.1119 1.0000\n Si Si23 1.0000 0.8871 0.6519 0.3893 1.0000\n Si Si24 1.0000 0.7647 0.1128 0.6119 1.0000\n O O1 1.0000 0.8774 0.6216 0.5006 1.0000\n O O2 1.0000 0.2764 0.0583 0.3610 1.0000\n O O3 1.0000 0.7442 0.6216 0.0006 1.0000\n O O4 1.0000 0.5024 0.6577 0.6712 1.0000\n O O5 1.0000 0.6580 0.1556 0.3298 1.0000\n O O6 1.0000 0.3420 0.8444 0.3298 1.0000\n O O7 1.0000 0.2178 0.9417 0.1404 1.0000\n O O8 1.0000 0.4976 0.1553 0.1712 1.0000\n O O9 1.0000 0.7822 0.7239 0.6404 1.0000\n O O10 1.0000 0.4243 0.1226 0.3136 1.0000\n O O11 1.0000 0.6603 0.2181 0.6719 1.0000\n O O12 1.0000 0.7442 0.1226 0.5006 1.0000\n O O13 1.0000 0.2558 0.8774 0.5006 1.0000\n O O14 1.0000 0.2178 0.2761 0.6404 1.0000\n O O15 1.0000 0.6216 0.7442 0.5006 1.0000\n O O16 1.0000 0.2956 0.9417 0.4428 1.0000\n O O17 1.0000 0.5607 0.1553 0.0204 1.0000\n O O18 1.0000 0.8447 0.5024 0.6712 1.0000\n O O19 1.0000 0.1556 0.4976 0.3298 1.0000\n O O20 1.0000 0.0583 0.2761 0.1404 1.0000\n O O21 1.0000 0.1553 0.4976 0.6712 1.0000\n O O22 1.0000 0.6216 0.8774 0.0006 1.0000\n O O23 1.0000 0.2761 0.0583 0.6404 1.0000\n O O24 1.0000 0.2761 0.2178 0.1404 1.0000\n O O25 1.0000 0.7239 0.7822 0.1404 1.0000\n O O26 1.0000 0.1553 0.6577 0.1712 1.0000\n O O27 1.0000 0.3423 0.4976 0.1712 1.0000\n O O28 1.0000 0.8447 0.3423 0.1712 1.0000\n O O29 1.0000 0.3784 0.2558 0.5006 1.0000\n O O30 1.0000 0.9417 0.2181 0.3610 1.0000\n O O31 1.0000 0.2181 0.2764 0.3610 1.0000\n O O32 1.0000 0.7236 0.7819 0.8610 1.0000\n O O33 1.0000 0.9417 0.2178 0.6404 1.0000\n O O34 1.0000 0.9417 0.7236 0.8610 1.0000\n O O35 1.0000 0.3420 0.4976 0.8298 1.0000\n O O36 1.0000 0.1556 0.6580 0.8298 1.0000\n O O37 1.0000 0.7236 0.9417 0.3610 1.0000\n O O38 1.0000 0.7822 0.0583 0.1404 1.0000\n O O39 1.0000 0.4976 0.1556 0.8298 1.0000\n O O40 1.0000 0.2558 0.3784 0.0006 1.0000\n O O41 1.0000 0.7819 0.7236 0.3610 1.0000\n O O42 1.0000 0.3423 0.8447 0.6712 1.0000\n O O43 1.0000 0.0583 0.7819 0.3610 1.0000\n O O44 1.0000 0.9417 0.7239 0.1404 1.0000\n O O45 1.0000 0.4258 0.3420 0.9681 1.0000\n O O46 1.0000 0.5024 0.8447 0.1712 1.0000\n O O47 1.0000 0.6577 0.5024 0.1712 1.0000\n O O48 1.0000 0.5024 0.6580 0.3298 1.0000\n O O49 1.0000 0.7819 0.0583 0.8610 1.0000\n O O50 1.0000 0.7239 0.9417 0.6404 1.0000\n O O51 1.0000 0.8193 0.3423 0.8821 1.0000\n O O52 1.0000 0.0583 0.7822 0.6404 1.0000\n O O53 1.0000 0.6795 0.5024 0.8227 1.0000\n O O54 1.0000 0.8774 0.2558 0.0006 1.0000\n O O55 1.0000 0.0631 0.8444 0.6446 1.0000\n O O56 1.0000 0.1226 0.3784 0.5006 1.0000\n O O57 1.0000 0.8444 0.5024 0.3298 1.0000\n O O58 1.0000 0.0583 0.2764 0.8610 1.0000\n O O59 1.0000 0.4976 0.3420 0.3298 1.0000\n O O60 1.0000 0.1226 0.7442 0.0006 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "40ddb622-d67a-433e-8985-dc22c99fbcb4", "mp_id": "mp-704848", "action_prompt": "Rotate all surrounding atoms within 2.7319 angstrom of the center atom at index 27 by 271.0337 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V2Re2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Re2O11\n_chemical_formula_sum 'V4 Re4 O22'\n_cell_volume 459.4584\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2264 0.3760 0.2254 1\n V V1 1 0.6331 0.2636 0.5589 1\n V V2 1 0.4289 0.7915 0.0786 1\n V V3 1 0.8132 0.6337 0.7111 1\n Re Re4 1 0.0140 0.0193 0.5129 1\n Re Re5 1 0.7310 0.4724 0.1446 1\n Re Re6 1 0.0125 0.9806 0.0231 1\n Re Re7 1 0.2521 0.5083 0.6468 1\n O O8 1 0.4745 0.8923 0.2220 1\n O O9 1 0.1329 0.2558 0.6390 1\n O O10 1 0.3068 0.1160 0.4669 1\n O O11 1 0.0884 0.1044 0.1782 1\n O O12 1 0.2102 0.4414 0.3780 1\n O O13 1 0.8149 0.1224 0.4626 1\n O O14 1 0.8715 0.7230 0.1327 1\n O O15 1 0.2896 0.5681 0.8138 1\n O O16 1 0.7902 0.5726 0.8689 1\n O O17 1 0.5502 0.2907 0.0454 1\n O O18 1 0.2043 0.8664 0.9809 1\n O O19 1 0.5861 0.1438 0.6938 1\n O O20 1 0.9309 0.4803 0.6134 1\n O O21 1 0.9881 0.4273 0.1321 1\n O O22 1 0.7114 0.9117 0.9819 1\n O O23 1 0.4413 0.5537 0.1209 1\n O O24 1 0.5428 0.4802 0.6126 1\n O O25 1 0.3455 0.7200 0.5618 1\n O O26 1 0.6519 0.4082 0.3097 1\n O O27 1 0.9530 0.8940 0.6720 1\n O O28 1 0.1059 0.1580 0.9106 1\n O O29 1 0.9185 0.8272 0.4102 1\n", "output": "data_image0\n_chemical_formula_structural V4Re4O22\n_chemical_formula_sum \"V4 Re4 O22\"\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2264 0.3760 0.2254 1.0000\n V V2 1.0000 0.6331 0.2636 0.5589 1.0000\n V V3 1.0000 0.4289 0.7915 0.0786 1.0000\n V V4 1.0000 0.9649 0.9434 0.8609 1.0000\n Re Re1 1.0000 0.3520 0.6585 0.3012 1.0000\n Re Re2 1.0000 0.7310 0.4724 0.1446 1.0000\n Re Re3 1.0000 0.0125 0.9806 0.0231 1.0000\n Re Re4 1.0000 0.2521 0.5083 0.6468 1.0000\n O O1 1.0000 0.4745 0.8923 0.2220 1.0000\n O O2 1.0000 0.4287 0.8371 0.1326 1.0000\n O O3 1.0000 0.3068 0.1160 0.4669 1.0000\n O O4 1.0000 0.0884 0.1044 0.1782 1.0000\n O O5 1.0000 0.2102 0.4414 0.3780 1.0000\n O O6 1.0000 0.8149 0.1224 0.4626 1.0000\n O O7 1.0000 0.8715 0.7230 0.1327 1.0000\n O O8 1.0000 0.2896 0.5681 0.8138 1.0000\n O O9 1.0000 0.7902 0.5726 0.8689 1.0000\n O O10 1.0000 0.5502 0.2907 0.0454 1.0000\n O O11 1.0000 0.2043 0.8664 0.9809 1.0000\n O O12 1.0000 0.5861 0.1438 0.6938 1.0000\n O O13 1.0000 0.9309 0.4803 0.6134 1.0000\n O O14 1.0000 0.9881 0.4273 0.1321 1.0000\n O O15 1.0000 0.7114 0.9117 0.9819 1.0000\n O O16 1.0000 0.4413 0.5537 0.1209 1.0000\n O O17 1.0000 0.5428 0.4802 0.6126 1.0000\n O O18 1.0000 0.3455 0.7200 0.5618 1.0000\n O O19 1.0000 0.6519 0.4082 0.3097 1.0000\n O O20 1.0000 0.9530 0.8940 0.6720 1.0000\n O O21 1.0000 0.1059 0.1580 0.9106 1.0000\n O O22 1.0000 0.7967 0.5306 0.7155 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0103b244-75e2-4fe6-8654-adea9563f8a1", "mp_id": "mp-705312", "action_prompt": "Rotate all surrounding atoms within 3.2848 angstrom of the center atom at index 61 by 235.9008 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePO4\n_chemical_formula_sum 'Li12 Fe12 P12 O48'\n_cell_volume 882.0420\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7450 0.0839 0.0826 1\n Li Li1 1 0.7295 0.0871 0.7492 1\n Li Li2 1 0.2450 0.5839 0.4174 1\n Li Li3 1 0.7319 0.0862 0.4157 1\n Li Li4 1 0.7295 0.4129 0.2492 1\n Li Li5 1 0.7319 0.4138 0.9157 1\n Li Li6 1 0.2295 0.5871 0.7508 1\n Li Li7 1 0.2319 0.9138 0.5843 1\n Li Li8 1 0.2450 0.9161 0.9174 1\n Li Li9 1 0.2319 0.5862 0.0843 1\n Li Li10 1 0.2295 0.9129 0.2508 1\n Li Li11 1 0.7450 0.4161 0.5826 1\n Fe Fe12 1 0.7362 0.7512 0.6666 1\n Fe Fe13 1 0.7362 0.7488 0.1666 1\n Fe Fe14 1 0.7367 0.7479 0.3333 1\n Fe Fe15 1 0.2367 0.2479 0.1667 1\n Fe Fe16 1 0.2367 0.2521 0.6667 1\n Fe Fe17 1 0.7348 0.7509 0.4998 1\n Fe Fe18 1 0.2362 0.2512 0.8334 1\n Fe Fe19 1 0.2348 0.2509 0.0002 1\n Fe Fe20 1 0.2348 0.2491 0.5002 1\n Fe Fe21 1 0.2362 0.2488 0.3334 1\n Fe Fe22 1 0.7367 0.7521 0.8333 1\n Fe Fe23 1 0.7348 0.7491 0.9998 1\n P P24 1 0.7378 0.0980 0.2496 1\n P P25 1 0.7378 0.4020 0.7496 1\n P P26 1 0.7362 0.1003 0.9164 1\n P P27 1 0.7362 0.3997 0.4164 1\n P P28 1 0.7339 0.3989 0.0827 1\n P P29 1 0.7339 0.1011 0.5827 1\n P P30 1 0.2339 0.6011 0.9173 1\n P P31 1 0.2362 0.8997 0.0836 1\n P P32 1 0.2378 0.5980 0.2504 1\n P P33 1 0.2339 0.8989 0.4173 1\n P P34 1 0.2362 0.6003 0.5836 1\n P P35 1 0.2378 0.9020 0.7504 1\n O O36 1 0.0155 0.7871 0.7503 1\n O O37 1 0.9582 0.2851 0.4168 1\n O O38 1 0.4615 0.7890 0.7501 1\n O O39 1 0.7334 0.9976 0.5146 1\n O O40 1 0.4582 0.7851 0.0832 1\n O O41 1 0.0113 0.7148 0.9168 1\n O O42 1 0.7334 0.5024 0.0146 1\n O O43 1 0.2362 0.4940 0.1826 1\n O O44 1 0.4582 0.7149 0.5832 1\n O O45 1 0.9582 0.2149 0.9168 1\n O O46 1 0.7368 0.5020 0.3481 1\n O O47 1 0.7360 0.5032 0.1505 1\n O O48 1 0.2379 0.0053 0.8184 1\n O O49 1 0.5113 0.2148 0.5832 1\n O O50 1 0.2368 0.0020 0.1519 1\n O O51 1 0.5113 0.2852 0.0832 1\n O O52 1 0.5155 0.2129 0.2497 1\n O O53 1 0.2360 0.4968 0.8495 1\n O O54 1 0.0113 0.7852 0.4168 1\n O O55 1 0.2379 0.4947 0.3184 1\n O O56 1 0.2334 0.0024 0.4854 1\n O O57 1 0.2334 0.4976 0.9854 1\n O O58 1 0.7360 0.9968 0.6505 1\n O O59 1 0.0123 0.7864 0.0834 1\n O O60 1 0.7355 0.5046 0.4839 1\n O O61 1 0.7379 0.5053 0.6816 1\n O O62 1 0.9615 0.2110 0.2499 1\n O O63 1 0.4572 0.7150 0.9171 1\n O O64 1 0.7355 0.9954 0.9839 1\n O O65 1 0.4615 0.7110 0.2501 1\n O O66 1 0.9572 0.2850 0.0829 1\n O O67 1 0.2360 0.0032 0.3495 1\n O O68 1 0.2362 0.0060 0.6826 1\n O O69 1 0.2355 0.0046 0.0161 1\n O O70 1 0.9615 0.2890 0.7499 1\n O O71 1 0.0123 0.7136 0.5834 1\n O O72 1 0.4572 0.7850 0.4171 1\n O O73 1 0.7362 0.9940 0.3174 1\n O O74 1 0.7368 0.9980 0.8481 1\n O O75 1 0.2368 0.4980 0.6519 1\n O O76 1 0.5155 0.2871 0.7497 1\n O O77 1 0.9572 0.2150 0.5829 1\n O O78 1 0.2355 0.4954 0.5161 1\n O O79 1 0.7362 0.5060 0.8174 1\n O O80 1 0.7379 0.9947 0.1816 1\n O O81 1 0.0155 0.7129 0.2503 1\n O O82 1 0.5123 0.2864 0.4166 1\n O O83 1 0.5123 0.2136 0.9166 1\n", "output": "data_image0\n_chemical_formula_structural Li12Fe12P12O48\n_chemical_formula_sum \"Li12 Fe12 P12 O48\"\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7450 0.0839 0.0826 1.0000\n Li Li2 1.0000 0.7295 0.0871 0.7492 1.0000\n Li Li3 1.0000 0.2450 0.5839 0.4174 1.0000\n Li Li4 1.0000 0.7319 0.0862 0.4157 1.0000\n Li Li5 1.0000 0.7295 0.4129 0.2492 1.0000\n Li Li6 1.0000 0.7319 0.4138 0.9157 1.0000\n Li Li7 1.0000 0.2295 0.3313 0.6731 1.0000\n Li Li8 1.0000 0.2319 0.9138 0.5843 1.0000\n Li Li9 1.0000 0.2450 0.9161 0.9174 1.0000\n Li Li10 1.0000 0.2319 0.5862 0.0843 1.0000\n Li Li11 1.0000 0.2295 0.9129 0.2508 1.0000\n Li Li12 1.0000 0.7450 0.7386 0.7041 1.0000\n Fe Fe1 1.0000 0.7362 0.3953 0.7812 1.0000\n Fe Fe2 1.0000 0.7362 0.7488 0.1666 1.0000\n Fe Fe3 1.0000 0.7367 0.7479 0.3333 1.0000\n Fe Fe4 1.0000 0.2367 0.2479 0.1667 1.0000\n Fe Fe5 1.0000 0.2367 0.2521 0.6667 1.0000\n Fe Fe6 1.0000 0.7348 0.7509 0.4998 1.0000\n Fe Fe7 1.0000 0.2362 0.2512 0.8334 1.0000\n Fe Fe8 1.0000 0.2348 0.2509 0.0002 1.0000\n Fe Fe9 1.0000 0.2348 0.2491 0.5002 1.0000\n Fe Fe10 1.0000 0.2362 0.2488 0.3334 1.0000\n Fe Fe11 1.0000 0.7367 0.7521 0.8333 1.0000\n Fe Fe12 1.0000 0.7348 0.7491 0.9998 1.0000\n P P1 1.0000 0.7378 0.0980 0.2496 1.0000\n P P2 1.0000 0.7378 0.4373 0.6052 1.0000\n P P3 1.0000 0.7362 0.1003 0.9164 1.0000\n P P4 1.0000 0.7362 0.3997 0.4164 1.0000\n P P5 1.0000 0.7339 0.3989 0.0827 1.0000\n P P6 1.0000 0.7339 0.1011 0.5827 1.0000\n P P7 1.0000 0.2339 0.6011 0.9173 1.0000\n P P8 1.0000 0.2362 0.8997 0.0836 1.0000\n P P9 1.0000 0.2378 0.5980 0.2504 1.0000\n P P10 1.0000 0.2339 0.8989 0.4173 1.0000\n P P11 1.0000 0.2362 0.6003 0.5836 1.0000\n P P12 1.0000 0.2378 0.9020 0.7504 1.0000\n O O1 1.0000 0.0155 0.2202 0.7475 1.0000\n O O2 1.0000 0.9582 0.2851 0.4168 1.0000\n O O3 1.0000 0.4615 0.2195 0.7483 1.0000\n O O4 1.0000 0.7334 0.9976 0.5146 1.0000\n O O5 1.0000 0.4582 0.7851 0.0832 1.0000\n O O6 1.0000 0.0113 0.7148 0.9168 1.0000\n O O7 1.0000 0.7334 0.5024 0.0146 1.0000\n O O8 1.0000 0.2362 0.4940 0.1826 1.0000\n O O9 1.0000 0.4582 0.5699 0.8144 1.0000\n O O10 1.0000 0.9582 0.2149 0.9168 1.0000\n O O11 1.0000 0.7368 0.5020 0.3481 1.0000\n O O12 1.0000 0.7360 0.5032 0.1505 1.0000\n O O13 1.0000 0.2379 0.0053 0.8184 1.0000\n O O14 1.0000 0.5113 0.2148 0.5832 1.0000\n O O15 1.0000 0.2368 0.0020 0.1519 1.0000\n O O16 1.0000 0.5113 0.2852 0.0832 1.0000\n O O17 1.0000 0.5155 0.2129 0.2497 1.0000\n O O18 1.0000 0.2360 0.4968 0.8495 1.0000\n O O19 1.0000 0.0113 0.7852 0.4168 1.0000\n O O20 1.0000 0.2379 0.4947 0.3184 1.0000\n O O21 1.0000 0.2334 0.0024 0.4854 1.0000\n O O22 1.0000 0.2334 0.4976 0.9854 1.0000\n O O23 1.0000 0.7360 0.9968 0.6505 1.0000\n O O24 1.0000 0.0123 0.7864 0.0834 1.0000\n O O25 1.0000 0.7355 0.5046 0.4839 1.0000\n O O26 1.0000 0.7379 0.5053 0.6816 1.0000\n O O27 1.0000 0.9615 0.2110 0.2499 1.0000\n O O28 1.0000 0.4572 0.7150 0.9171 1.0000\n O O29 1.0000 0.7355 0.9954 0.9839 1.0000\n O O30 1.0000 0.4615 0.7110 0.2501 1.0000\n O O31 1.0000 0.9572 0.2850 0.0829 1.0000\n O O32 1.0000 0.2360 0.0032 0.3495 1.0000\n O O33 1.0000 0.2362 0.0060 0.6826 1.0000\n O O34 1.0000 0.2355 0.0046 0.0161 1.0000\n O O35 1.0000 0.9615 0.5000 0.5632 1.0000\n O O36 1.0000 0.0123 0.5704 0.8139 1.0000\n O O37 1.0000 0.4572 0.7850 0.4171 1.0000\n O O38 1.0000 0.7362 0.9940 0.3174 1.0000\n O O39 1.0000 0.7368 0.9980 0.8481 1.0000\n O O40 1.0000 0.2368 0.5644 0.6956 1.0000\n O O41 1.0000 0.5155 0.5015 0.5626 1.0000\n O O42 1.0000 0.9572 0.2150 0.5829 1.0000\n O O43 1.0000 0.2355 0.4954 0.5161 1.0000\n O O44 1.0000 0.7362 0.2535 0.6058 1.0000\n O O45 1.0000 0.7379 0.9947 0.1816 1.0000\n O O46 1.0000 0.0155 0.7129 0.2503 1.0000\n O O47 1.0000 0.5123 0.2864 0.4166 1.0000\n O O48 1.0000 0.5123 0.2136 0.9166 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "657bde06-8a73-4fee-9337-9307b00cfc97", "mp_id": "mp-706518", "action_prompt": "Rotate all surrounding atoms within 3.6182 angstrom of the center atom at index 12 by 109.9074 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrO4\n_chemical_formula_sum 'Tl8 Cr8 O32'\n_cell_volume 765.4183\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.3200 0.6036 1\n Tl Tl1 1 0.7500 0.8200 0.8964 1\n Tl Tl2 1 0.2500 0.0367 0.3705 1\n Tl Tl3 1 0.7500 0.5367 0.1295 1\n Tl Tl4 1 0.7500 0.6800 0.3964 1\n Tl Tl5 1 0.2500 0.1800 0.1036 1\n Tl Tl6 1 0.7500 0.9633 0.6295 1\n Tl Tl7 1 0.2500 0.4633 0.8705 1\n Cr Cr8 1 0.7500 0.2808 0.4669 1\n Cr Cr9 1 0.7500 0.2192 0.9669 1\n Cr Cr10 1 0.2500 0.0192 0.7854 1\n Cr Cr11 1 0.7500 0.9808 0.2146 1\n Cr Cr12 1 0.7500 0.5192 0.7146 1\n Cr Cr13 1 0.2500 0.7808 0.0331 1\n Cr Cr14 1 0.2500 0.7192 0.5331 1\n Cr Cr15 1 0.2500 0.4808 0.2854 1\n O O16 1 0.2500 0.7432 0.1386 1\n O O17 1 0.4887 0.9120 0.7983 1\n O O18 1 0.7500 0.4683 0.4840 1\n O O19 1 0.7500 0.8451 0.1421 1\n O O20 1 0.0148 0.6998 0.9843 1\n O O21 1 0.4852 0.6998 0.9843 1\n O O22 1 0.2500 0.4055 0.1811 1\n O O23 1 0.0113 0.9120 0.7983 1\n O O24 1 0.2500 0.7568 0.6386 1\n O O25 1 0.2500 0.5317 0.5160 1\n O O26 1 0.2500 0.0945 0.6811 1\n O O27 1 0.9887 0.0880 0.2017 1\n O O28 1 0.7500 0.0317 0.9840 1\n O O29 1 0.7500 0.5945 0.8189 1\n O O30 1 0.9887 0.4120 0.7017 1\n O O31 1 0.7500 0.9055 0.3189 1\n O O32 1 0.5113 0.4120 0.7017 1\n O O33 1 0.9852 0.3002 0.0157 1\n O O34 1 0.2500 0.3451 0.3579 1\n O O35 1 0.2500 0.9683 0.0160 1\n O O36 1 0.0113 0.5880 0.2983 1\n O O37 1 0.5148 0.3002 0.0157 1\n O O38 1 0.7500 0.2568 0.8614 1\n O O39 1 0.9852 0.1998 0.5157 1\n O O40 1 0.0148 0.8002 0.4843 1\n O O41 1 0.7500 0.6549 0.6421 1\n O O42 1 0.4887 0.5880 0.2983 1\n O O43 1 0.7500 0.2432 0.3614 1\n O O44 1 0.5113 0.0880 0.2017 1\n O O45 1 0.5148 0.1998 0.5157 1\n O O46 1 0.2500 0.1549 0.8579 1\n O O47 1 0.4852 0.8002 0.4843 1\n", "output": "data_image0\n_chemical_formula_structural Tl8Cr8O32\n_chemical_formula_sum \"Tl8 Cr8 O32\"\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.3200 0.6036 1.0000\n Tl Tl2 1.0000 0.7500 0.8200 0.8964 1.0000\n Tl Tl3 1.0000 0.2500 0.0367 0.3705 1.0000\n Tl Tl4 1.0000 0.7500 0.5367 0.1295 1.0000\n Tl Tl5 1.0000 0.7500 0.6800 0.3964 1.0000\n Tl Tl6 1.0000 0.2500 0.1800 0.1036 1.0000\n Tl Tl7 1.0000 0.7500 0.9633 0.6295 1.0000\n Tl Tl8 1.0000 0.2500 0.4633 0.8705 1.0000\n Cr Cr1 1.0000 0.7500 0.2808 0.4669 1.0000\n Cr Cr2 1.0000 0.7500 0.2192 0.9669 1.0000\n Cr Cr3 1.0000 0.2500 0.0192 0.7854 1.0000\n Cr Cr4 1.0000 0.7500 0.9808 0.2146 1.0000\n Cr Cr5 1.0000 0.7500 0.5192 0.7146 1.0000\n Cr Cr6 1.0000 0.2500 0.7808 0.0331 1.0000\n Cr Cr7 1.0000 0.2500 0.7192 0.5331 1.0000\n Cr Cr8 1.0000 0.2500 0.4808 0.2854 1.0000\n O O1 1.0000 0.2500 0.7432 0.1386 1.0000\n O O2 1.0000 0.4887 0.9120 0.7983 1.0000\n O O3 1.0000 0.7500 0.1680 0.8213 1.0000\n O O4 1.0000 0.7500 0.8451 0.1421 1.0000\n O O5 1.0000 0.0148 0.6998 0.9843 1.0000\n O O6 1.0000 0.4852 0.6998 0.9843 1.0000\n O O7 1.0000 0.2500 0.4055 0.1811 1.0000\n O O8 1.0000 0.0113 0.9120 0.7983 1.0000\n O O9 1.0000 0.2500 0.7568 0.6386 1.0000\n O O10 1.0000 0.2500 0.5317 0.5160 1.0000\n O O11 1.0000 0.2500 0.0945 0.6811 1.0000\n O O12 1.0000 0.9887 0.0880 0.2017 1.0000\n O O13 1.0000 0.7500 0.0317 0.9840 1.0000\n O O14 1.0000 0.7500 0.6600 0.6375 1.0000\n O O15 1.0000 0.9887 0.5350 0.7783 1.0000\n O O16 1.0000 0.7500 0.9055 0.3189 1.0000\n O O17 1.0000 0.5113 0.5350 0.7783 1.0000\n O O18 1.0000 0.9852 0.3002 0.0157 1.0000\n O O19 1.0000 0.2500 0.3451 0.3579 1.0000\n O O20 1.0000 0.2500 0.9683 0.0160 1.0000\n O O21 1.0000 0.0113 0.5880 0.2983 1.0000\n O O22 1.0000 0.5148 0.3002 0.0157 1.0000\n O O23 1.0000 0.7500 0.8430 0.8099 1.0000\n O O24 1.0000 0.9852 0.1998 0.5157 1.0000\n O O25 1.0000 0.0148 0.8002 0.4843 1.0000\n O O26 1.0000 0.7500 0.3570 0.6642 1.0000\n O O27 1.0000 0.4887 0.5880 0.2983 1.0000\n O O28 1.0000 0.7500 0.2432 0.3614 1.0000\n O O29 1.0000 0.5113 0.0880 0.2017 1.0000\n O O30 1.0000 0.5148 0.1998 0.5157 1.0000\n O O31 1.0000 0.2500 0.1549 0.8579 1.0000\n O O32 1.0000 0.4852 0.8002 0.4843 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4c68867c-7937-4360-9f85-c65aba126628", "mp_id": "mp-706524", "action_prompt": "Rotate all surrounding atoms within 3.0108 angstrom of the center atom at index 4 by 80.5641 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3La4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3La4O9\n_chemical_formula_sum 'Sr6 La8 O18'\n_cell_volume 678.5105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0621 0.4226 0.0582 1\n Sr Sr1 1 0.3814 0.1834 0.2248 1\n Sr Sr2 1 0.0699 0.8641 0.7722 1\n Sr Sr3 1 0.6984 0.4373 0.4480 1\n Sr Sr4 1 0.8673 0.1746 0.9436 1\n Sr Sr5 1 0.8068 0.7583 0.4898 1\n La La6 1 0.4281 0.1252 0.8741 1\n La La7 1 0.1894 0.8561 0.0766 1\n La La8 1 0.4016 0.1465 0.5550 1\n La La9 1 0.3029 0.8118 0.3989 1\n La La10 1 0.5489 0.5187 0.8412 1\n La La11 1 0.8781 0.1115 0.3039 1\n La La12 1 0.7213 0.8173 0.1009 1\n La La13 1 0.0727 0.4772 0.6949 1\n O O14 1 0.9957 0.3190 0.2857 1\n O O15 1 0.2653 0.0419 0.4450 1\n O O16 1 0.1948 0.0797 0.7710 1\n O O17 1 0.1094 0.7034 0.6067 1\n O O18 1 0.0657 0.8094 0.3038 1\n O O19 1 0.0396 0.6926 0.9901 1\n O O20 1 0.4474 0.3159 0.9863 1\n O O21 1 0.5597 0.2737 0.3562 1\n O O22 1 0.3944 0.3448 0.7026 1\n O O23 1 0.3957 0.9204 0.1691 1\n O O24 1 0.4350 0.7466 0.9021 1\n O O25 1 0.7390 0.9842 0.8936 1\n O O26 1 0.7910 0.5146 0.6278 1\n O O27 1 0.6323 0.6907 0.3479 1\n O O28 1 0.1326 0.1393 0.0454 1\n O O29 1 0.8538 0.4432 0.8958 1\n O O30 1 0.7834 0.0172 0.1536 1\n O O31 1 0.7061 0.0143 0.5209 1\n", "output": "data_image0\n_chemical_formula_structural Sr6La8O18\n_chemical_formula_sum \"Sr6 La8 O18\"\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0621 0.4226 0.0582 1.0000\n Sr Sr2 1.0000 0.3814 0.1834 0.2248 1.0000\n Sr Sr3 1.0000 0.0699 0.8641 0.7722 1.0000\n Sr Sr4 1.0000 0.6984 0.4373 0.4480 1.0000\n Sr Sr5 1.0000 0.8673 0.1746 0.9436 1.0000\n Sr Sr6 1.0000 0.8068 0.7583 0.4898 1.0000\n La La1 1.0000 0.4281 0.1252 0.8741 1.0000\n La La2 1.0000 0.1894 0.8561 0.0766 1.0000\n La La3 1.0000 0.4016 0.1465 0.5550 1.0000\n La La4 1.0000 0.3029 0.8118 0.3989 1.0000\n La La5 1.0000 0.5489 0.5187 0.8412 1.0000\n La La6 1.0000 0.8781 0.1115 0.3039 1.0000\n La La7 1.0000 0.7213 0.8173 0.1009 1.0000\n La La8 1.0000 0.0727 0.4772 0.6949 1.0000\n O O1 1.0000 0.9957 0.3190 0.2857 1.0000\n O O2 1.0000 0.2653 0.0419 0.4450 1.0000\n O O3 1.0000 0.1228 0.9597 0.0160 1.0000\n O O4 1.0000 0.1094 0.7034 0.6067 1.0000\n O O5 1.0000 0.0657 0.8094 0.3038 1.0000\n O O6 1.0000 0.0396 0.6926 0.9901 1.0000\n O O7 1.0000 0.5467 0.2581 0.8209 1.0000\n O O8 1.0000 0.5597 0.2737 0.3562 1.0000\n O O9 1.0000 0.3944 0.3448 0.7026 1.0000\n O O10 1.0000 0.3957 0.9204 0.1691 1.0000\n O O11 1.0000 0.4350 0.7466 0.9021 1.0000\n O O12 1.0000 0.2980 0.3281 0.2197 1.0000\n O O13 1.0000 0.7910 0.5146 0.6278 1.0000\n O O14 1.0000 0.6323 0.6907 0.3479 1.0000\n O O15 1.0000 0.0758 0.1744 0.9121 1.0000\n O O16 1.0000 0.0381 0.1912 0.7013 1.0000\n O O17 1.0000 0.6460 0.2622 0.0283 1.0000\n O O18 1.0000 0.7061 0.0143 0.5209 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "43ac63cf-817b-4c6e-8d99-2af6c743fdd7", "mp_id": "mp-707406", "action_prompt": "Rotate all surrounding atoms within 3.5558 angstrom of the center atom at index 65 by 223.2016 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Rb6Te3P6(H13O20)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb6Te3P6(H13O20)2\n_chemical_formula_sum 'Rb6 Te3 P6 H26 O40'\n_cell_volume 1000.7657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3011 0.9036 0.7987 1\n Rb Rb1 1 0.6989 0.0964 0.2013 1\n Rb Rb2 1 0.9785 0.7187 0.1953 1\n Rb Rb3 1 0.0215 0.2813 0.8047 1\n Rb Rb4 1 0.6145 0.6938 0.6026 1\n Rb Rb5 1 0.3855 0.3062 0.3974 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n Te Te7 1 0.5000 0.0000 0.5000 1\n Te Te8 1 0.0000 0.5000 0.5000 1\n P P9 1 0.3880 0.5693 0.2277 1\n P P10 1 0.6120 0.4307 0.7723 1\n P P11 1 0.5191 0.7760 0.1378 1\n P P12 1 0.4809 0.2240 0.8622 1\n P P13 1 0.4985 0.6374 0.8970 1\n P P14 1 0.5015 0.3626 0.1030 1\n H H15 1 0.7241 0.8535 0.9515 1\n H H16 1 0.2759 0.1465 0.0485 1\n H H17 1 0.2510 0.8987 0.0933 1\n H H18 1 0.7490 0.1013 0.9067 1\n H H19 1 0.0041 0.7898 0.8968 1\n H H20 1 0.9959 0.2102 0.1032 1\n H H21 1 0.6578 0.8747 0.3849 1\n H H22 1 0.3422 0.1253 0.6151 1\n H H23 1 0.2171 0.8731 0.4684 1\n H H24 1 0.7829 0.1269 0.5316 1\n H H25 1 0.3420 0.0015 0.2756 1\n H H26 1 0.6580 0.9985 0.7244 1\n H H27 1 0.2065 0.5468 0.3932 1\n H H28 1 0.7935 0.4532 0.6068 1\n H H29 1 0.1552 0.6058 0.7227 1\n H H30 1 0.8448 0.3942 0.2773 1\n H H31 1 0.7654 0.6006 0.3775 1\n H H32 1 0.2346 0.3994 0.6225 1\n H H33 1 0.9414 0.5933 0.8719 1\n H H34 1 0.0586 0.4067 0.1281 1\n H H35 1 0.1427 0.6439 0.9412 1\n H H36 1 0.8573 0.3561 0.0588 1\n H H37 1 0.9465 0.9067 0.5256 1\n H H38 1 0.0535 0.0933 0.4744 1\n H H39 1 0.0008 0.7806 0.5093 1\n H H40 1 0.9992 0.2194 0.4907 1\n O O41 1 0.8001 0.9157 0.0283 1\n O O42 1 0.1999 0.0843 0.9717 1\n O O43 1 0.1596 0.9308 0.1259 1\n O O44 1 0.8404 0.0692 0.8741 1\n O O45 1 0.9846 0.8665 0.8654 1\n O O46 1 0.0154 0.1335 0.1346 1\n O O47 1 0.6664 0.8967 0.4747 1\n O O48 1 0.3336 0.1033 0.5253 1\n O O49 1 0.3065 0.8596 0.4286 1\n O O50 1 0.6935 0.1404 0.5714 1\n O O51 1 0.5405 0.9587 0.6609 1\n O O52 1 0.4595 0.0413 0.3391 1\n O O53 1 0.2250 0.5556 0.4828 1\n O O54 1 0.7750 0.4444 0.5172 1\n O O55 1 0.0691 0.6283 0.6503 1\n O O56 1 0.9309 0.3717 0.3497 1\n O O57 1 0.8988 0.6187 0.4086 1\n O O58 1 0.1012 0.3813 0.5914 1\n O O59 1 0.2115 0.5348 0.2406 1\n O O60 1 0.7885 0.4652 0.7594 1\n O O61 1 0.5500 0.5846 0.3395 1\n O O62 1 0.4500 0.4154 0.6605 1\n O O63 1 0.3772 0.6890 0.1716 1\n O O64 1 0.6228 0.3110 0.8284 1\n O O65 1 0.6063 0.5272 0.8894 1\n O O66 1 0.3937 0.4728 0.1106 1\n O O67 1 0.5838 0.6815 0.0482 1\n O O68 1 0.4162 0.3185 0.9518 1\n O O69 1 0.6779 0.8316 0.2517 1\n O O70 1 0.3221 0.1684 0.7483 1\n O O71 1 0.4156 0.8553 0.0644 1\n O O72 1 0.5844 0.1447 0.9356 1\n O O73 1 0.5626 0.7331 0.8409 1\n O O74 1 0.4374 0.2669 0.1591 1\n O O75 1 0.3040 0.5898 0.8565 1\n O O76 1 0.6960 0.4102 0.1435 1\n O O77 1 0.0260 0.6616 0.9370 1\n O O78 1 0.9740 0.3384 0.0630 1\n O O79 1 0.0507 0.8681 0.5398 1\n O O80 1 0.9493 0.1319 0.4602 1\n", "output": "data_image0\n_chemical_formula_structural Rb6Te3P6H26O40\n_chemical_formula_sum \"Rb6 Te3 P6 H26 O40\"\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3011 0.9036 0.7987 1.0000\n Rb Rb2 1.0000 0.6989 0.0964 0.2013 1.0000\n Rb Rb3 1.0000 0.9785 0.7187 0.1953 1.0000\n Rb Rb4 1.0000 0.0215 0.2813 0.8047 1.0000\n Rb Rb5 1.0000 0.6145 0.6938 0.6026 1.0000\n Rb Rb6 1.0000 0.3855 0.3062 0.3974 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te2 1.0000 0.5000 1.0000 0.5000 1.0000\n Te Te3 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3880 0.5693 0.2277 1.0000\n P P2 1.0000 0.7210 0.6624 0.9245 1.0000\n P P3 1.0000 0.5191 0.7760 0.1378 1.0000\n P P4 1.0000 0.4813 0.7173 0.6955 1.0000\n P P5 1.0000 0.5006 0.4598 0.9618 1.0000\n P P6 1.0000 0.5015 0.3626 0.1030 1.0000\n H H1 1.0000 0.7241 0.8535 0.9515 1.0000\n H H2 1.0000 0.2759 0.1465 0.0485 1.0000\n H H3 1.0000 0.2510 0.8987 0.0933 1.0000\n H H4 1.0000 0.7490 0.1013 0.9067 1.0000\n H H5 1.0000 0.0041 0.7898 0.8968 1.0000\n H H6 1.0000 0.9959 0.2102 0.1032 1.0000\n H H7 1.0000 0.6578 0.8747 0.3849 1.0000\n H H8 1.0000 0.3422 0.1253 0.6151 1.0000\n H H9 1.0000 0.2171 0.8731 0.4684 1.0000\n H H10 1.0000 0.7829 0.1269 0.5316 1.0000\n H H11 1.0000 0.3420 0.0015 0.2756 1.0000\n H H12 1.0000 0.6580 0.9985 0.7244 1.0000\n H H13 1.0000 0.2065 0.5468 0.3932 1.0000\n H H14 1.0000 0.7935 0.4532 0.6068 1.0000\n H H15 1.0000 0.1552 0.6058 0.7227 1.0000\n H H16 1.0000 0.8448 0.3942 0.2773 1.0000\n H H17 1.0000 0.7654 0.6006 0.3775 1.0000\n H H18 1.0000 0.4913 0.7833 0.0358 1.0000\n H H19 1.0000 0.9648 0.5020 0.9525 1.0000\n H H20 1.0000 0.0586 0.4067 0.1281 1.0000\n H H21 1.0000 0.1427 0.6439 0.9412 1.0000\n H H22 1.0000 0.6764 0.1960 0.5081 1.0000\n H H23 1.0000 0.9465 0.9067 0.5256 1.0000\n H H24 1.0000 0.0535 0.0933 0.4744 1.0000\n H H25 1.0000 0.0008 0.7806 0.5093 1.0000\n H H26 1.0000 0.9992 0.2194 0.4907 1.0000\n O O1 1.0000 0.8001 0.9157 0.0283 1.0000\n O O2 1.0000 0.1999 0.0843 0.9717 1.0000\n O O3 1.0000 0.1596 0.9308 0.1259 1.0000\n O O4 1.0000 0.8404 0.0692 0.8741 1.0000\n O O5 1.0000 0.9846 0.8665 0.8654 1.0000\n O O6 1.0000 0.0154 0.1335 0.1346 1.0000\n O O7 1.0000 0.6664 0.8967 0.4747 1.0000\n O O8 1.0000 0.3336 0.1033 0.5253 1.0000\n O O9 1.0000 0.3065 0.8596 0.4286 1.0000\n O O10 1.0000 0.6935 0.1404 0.5714 1.0000\n O O11 1.0000 0.5405 0.9587 0.6609 1.0000\n O O12 1.0000 0.4595 0.0413 0.3391 1.0000\n O O13 1.0000 0.2250 0.5556 0.4828 1.0000\n O O14 1.0000 0.7750 0.4444 0.5172 1.0000\n O O15 1.0000 0.0691 0.6283 0.6503 1.0000\n O O16 1.0000 0.9309 0.3717 0.3497 1.0000\n O O17 1.0000 0.8988 0.6187 0.4086 1.0000\n O O18 1.0000 0.1012 0.3813 0.5914 1.0000\n O O19 1.0000 0.2115 0.5348 0.2406 1.0000\n O O20 1.0000 0.9135 0.6518 0.9608 1.0000\n O O21 1.0000 0.5500 0.5846 0.3395 1.0000\n O O22 1.0000 0.6699 0.7480 0.0133 1.0000\n O O23 1.0000 0.3772 0.6890 0.1716 1.0000\n O O24 1.0000 0.6648 0.6914 0.7882 1.0000\n O O25 1.0000 0.6063 0.5272 0.8894 1.0000\n O O26 1.0000 0.3937 0.4728 0.1106 1.0000\n O O27 1.0000 0.4423 0.0195 0.7516 1.0000\n O O28 1.0000 0.3351 0.6022 0.6835 1.0000\n O O29 1.0000 0.6779 0.8316 0.2517 1.0000\n O O30 1.0000 0.3221 0.1684 0.7483 1.0000\n O O31 1.0000 0.4156 0.8553 0.0644 1.0000\n O O32 1.0000 0.5844 0.1447 0.9356 1.0000\n O O33 1.0000 0.6295 0.4443 0.0808 1.0000\n O O34 1.0000 0.4374 0.2669 0.1591 1.0000\n O O35 1.0000 0.3426 0.5145 0.9638 1.0000\n O O36 1.0000 0.4347 0.1071 0.4713 1.0000\n O O37 1.0000 0.9901 0.4185 0.9436 1.0000\n O O38 1.0000 0.9740 0.3384 0.0630 1.0000\n O O39 1.0000 0.0507 0.8681 0.5398 1.0000\n O O40 1.0000 0.9493 0.1319 0.4602 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e8d7a43a-288c-4c16-8a34-b823d57e4cd5", "mp_id": "mp-707744", "action_prompt": "Rotate all surrounding atoms within 1.9430 angstrom of the center atom at index 10 by 45.7485 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2TeH10(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2TeH10(NO7)2\n_chemical_formula_sum 'K4 Te2 H20 N4 O28'\n_cell_volume 667.5293\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5188 0.4895 0.3402 1\n K K1 1 0.0188 0.5105 0.1598 1\n K K2 1 0.4812 0.5105 0.6598 1\n K K3 1 0.9812 0.4895 0.8402 1\n Te Te4 1 0.5000 0.0000 0.5000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.1962 0.8191 0.5085 1\n H H7 1 0.6962 0.1809 0.9915 1\n H H8 1 0.8038 0.1809 0.4915 1\n H H9 1 0.3038 0.8191 0.0085 1\n H H10 1 0.2377 0.2446 0.0313 1\n H H11 1 0.7377 0.7554 0.4687 1\n H H12 1 0.7623 0.7554 0.9687 1\n H H13 1 0.2623 0.2446 0.5313 1\n H H14 1 0.4335 0.9812 0.3180 1\n H H15 1 0.9335 0.0188 0.1820 1\n H H16 1 0.5665 0.0188 0.6820 1\n H H17 1 0.0665 0.9812 0.8180 1\n H H18 1 0.1180 0.1191 0.3148 1\n H H19 1 0.6180 0.8809 0.1852 1\n H H20 1 0.8820 0.8809 0.6852 1\n H H21 1 0.3820 0.1191 0.8148 1\n H H22 1 0.4026 0.8703 0.1653 1\n H H23 1 0.9026 0.1297 0.3347 1\n H H24 1 0.5974 0.1297 0.8347 1\n H H25 1 0.0974 0.8703 0.6653 1\n N N26 1 0.5128 0.3420 0.1193 1\n N N27 1 0.0128 0.6580 0.3807 1\n N N28 1 0.4872 0.6580 0.8807 1\n N N29 1 0.9872 0.3420 0.6193 1\n O O30 1 0.2197 0.8600 0.0606 1\n O O31 1 0.7197 0.1400 0.4394 1\n O O32 1 0.7803 0.1400 0.9394 1\n O O33 1 0.2803 0.8600 0.5606 1\n O O34 1 0.0982 0.2454 0.0258 1\n O O35 1 0.5982 0.7546 0.4742 1\n O O36 1 0.9018 0.7546 0.9742 1\n O O37 1 0.4018 0.2454 0.5258 1\n O O38 1 0.3807 0.0608 0.3666 1\n O O39 1 0.8807 0.9392 0.1334 1\n O O40 1 0.6193 0.9392 0.6334 1\n O O41 1 0.1193 0.0608 0.8666 1\n O O42 1 0.3761 0.4031 0.1625 1\n O O43 1 0.8761 0.5969 0.3375 1\n O O44 1 0.6239 0.5969 0.8375 1\n O O45 1 0.1239 0.4031 0.6625 1\n O O46 1 0.1755 0.6408 0.3497 1\n O O47 1 0.6755 0.3592 0.1503 1\n O O48 1 0.8245 0.3592 0.6503 1\n O O49 1 0.3245 0.6408 0.8497 1\n O O50 1 0.9848 0.7421 0.4581 1\n O O51 1 0.4848 0.2579 0.0419 1\n O O52 1 0.0152 0.2579 0.5419 1\n O O53 1 0.5152 0.7421 0.9581 1\n O O54 1 0.4971 0.8584 0.2199 1\n O O55 1 0.9971 0.1416 0.2801 1\n O O56 1 0.5029 0.1416 0.7801 1\n O O57 1 0.0029 0.8584 0.7199 1\n", "output": "data_image0\n_chemical_formula_structural K4Te2H20N4O28\n_chemical_formula_sum \"K4 Te2 H20 N4 O28\"\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5188 0.4895 0.3402 1.0000\n K K2 1.0000 0.0188 0.5105 0.1598 1.0000\n K K3 1.0000 0.4812 0.5105 0.6598 1.0000\n K K4 1.0000 0.9812 0.4895 0.8402 1.0000\n Te Te1 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.1962 0.8191 0.5085 1.0000\n H H2 1.0000 0.6962 0.1809 0.9915 1.0000\n H H3 1.0000 0.8038 0.1809 0.4915 1.0000\n H H4 1.0000 0.3038 0.8191 0.0085 1.0000\n H H5 1.0000 0.2377 0.2446 0.0313 1.0000\n H H6 1.0000 0.7377 0.7554 0.4687 1.0000\n H H7 1.0000 0.7623 0.7554 0.9687 1.0000\n H H8 1.0000 0.2623 0.2446 0.5313 1.0000\n H H9 1.0000 0.4335 0.9812 0.3180 1.0000\n H H10 1.0000 0.9335 0.0188 0.1820 1.0000\n H H11 1.0000 0.5665 0.0188 0.6820 1.0000\n H H12 1.0000 0.0665 0.9812 0.8180 1.0000\n H H13 1.0000 0.1180 0.1191 0.3148 1.0000\n H H14 1.0000 0.6180 0.8809 0.1852 1.0000\n H H15 1.0000 0.8820 0.8809 0.6852 1.0000\n H H16 1.0000 0.3820 0.1191 0.8148 1.0000\n H H17 1.0000 0.4026 0.8703 0.1653 1.0000\n H H18 1.0000 0.9026 0.1297 0.3347 1.0000\n H H19 1.0000 0.5974 0.1297 0.8347 1.0000\n H H20 1.0000 0.0974 0.8703 0.6653 1.0000\n N N1 1.0000 0.5128 0.3420 0.1193 1.0000\n N N2 1.0000 0.0128 0.6580 0.3807 1.0000\n N N3 1.0000 0.4872 0.6580 0.8807 1.0000\n N N4 1.0000 0.9872 0.3420 0.6193 1.0000\n O O1 1.0000 0.2197 0.8600 0.0606 1.0000\n O O2 1.0000 0.7197 0.1400 0.4394 1.0000\n O O3 1.0000 0.7803 0.1400 0.9394 1.0000\n O O4 1.0000 0.2803 0.8600 0.5606 1.0000\n O O5 1.0000 0.0982 0.2527 0.0271 1.0000\n O O6 1.0000 0.5982 0.7546 0.4742 1.0000\n O O7 1.0000 0.9018 0.7546 0.9742 1.0000\n O O8 1.0000 0.4018 0.2454 0.5258 1.0000\n O O9 1.0000 0.3807 0.0608 0.3666 1.0000\n O O10 1.0000 0.8807 0.9392 0.1334 1.0000\n O O11 1.0000 0.6193 0.9392 0.6334 1.0000\n O O12 1.0000 0.1193 0.0608 0.8666 1.0000\n O O13 1.0000 0.3761 0.4031 0.1625 1.0000\n O O14 1.0000 0.8761 0.5969 0.3375 1.0000\n O O15 1.0000 0.6239 0.5969 0.8375 1.0000\n O O16 1.0000 0.1239 0.4031 0.6625 1.0000\n O O17 1.0000 0.1755 0.6408 0.3497 1.0000\n O O18 1.0000 0.6755 0.3592 0.1503 1.0000\n O O19 1.0000 0.8245 0.3592 0.6503 1.0000\n O O20 1.0000 0.3245 0.6408 0.8497 1.0000\n O O21 1.0000 0.9848 0.7421 0.4581 1.0000\n O O22 1.0000 0.4848 0.2376 0.0452 1.0000\n O O23 1.0000 0.0152 0.2579 0.5419 1.0000\n O O24 1.0000 0.5152 0.7421 0.9581 1.0000\n O O25 1.0000 0.4971 0.8584 0.2199 1.0000\n O O26 1.0000 0.9971 0.1416 0.2801 1.0000\n O O27 1.0000 0.5029 0.1416 0.7801 1.0000\n O O28 1.0000 0.0029 0.8584 0.7199 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f2767529-a46d-4ddd-a521-d28e245aeae6", "mp_id": "mp-707840", "action_prompt": "Rotate all surrounding atoms within 2.3951 angstrom of the center atom at index 20 by 214.3303 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2Si(H5O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si(H5O4)2\n_chemical_formula_sum 'Na4 Si2 H20 O16'\n_cell_volume 405.1452\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1869 0.4582 0.8494 1\n Na Na1 1 0.8131 0.5418 0.1506 1\n Na Na2 1 0.6315 0.3166 0.6623 1\n Na Na3 1 0.3685 0.6834 0.3377 1\n Si Si4 1 0.9700 0.0338 0.7664 1\n Si Si5 1 0.0300 0.9662 0.2336 1\n H H6 1 0.7820 0.9214 0.9369 1\n H H7 1 0.2180 0.0786 0.0631 1\n H H8 1 0.9255 0.1375 0.5436 1\n H H9 1 0.0745 0.8625 0.4564 1\n H H10 1 0.2077 0.3137 0.5117 1\n H H11 1 0.7923 0.6863 0.4883 1\n H H12 1 0.3442 0.5314 0.6079 1\n H H13 1 0.6558 0.4686 0.3921 1\n H H14 1 0.2483 0.8052 0.6525 1\n H H15 1 0.7517 0.1948 0.3475 1\n H H16 1 0.5046 0.8415 0.7116 1\n H H17 1 0.4954 0.1585 0.2884 1\n H H18 1 0.4254 0.2280 0.9200 1\n H H19 1 0.5746 0.7721 0.0800 1\n H H20 1 0.6368 0.1669 0.9102 1\n H H21 1 0.3632 0.8331 0.0898 1\n H H22 1 0.8873 0.6829 0.9074 1\n H H23 1 0.1127 0.3171 0.0926 1\n H H24 1 0.9580 0.6807 0.7402 1\n H H25 1 0.0420 0.3193 0.2598 1\n O O26 1 0.1725 0.1774 0.9253 1\n O O27 1 0.8275 0.8226 0.0747 1\n O O28 1 0.0118 0.8493 0.6428 1\n O O29 1 0.9882 0.1507 0.3572 1\n O O30 1 0.7574 0.9764 0.8464 1\n O O31 1 0.2426 0.0236 0.1536 1\n O O32 1 0.8892 0.1541 0.6558 1\n O O33 1 0.1108 0.8459 0.3442 1\n O O34 1 0.3259 0.4048 0.6126 1\n O O35 1 0.6741 0.5952 0.3874 1\n O O36 1 0.3696 0.7566 0.6263 1\n O O37 1 0.6304 0.2434 0.3737 1\n O O38 1 0.5812 0.2732 0.9202 1\n O O39 1 0.4188 0.7268 0.0798 1\n O O40 1 0.9208 0.5989 0.8055 1\n O O41 1 0.0792 0.4011 0.1945 1\n", "output": "data_image0\n_chemical_formula_structural Na4Si2H20O16\n_chemical_formula_sum \"Na4 Si2 H20 O16\"\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1869 0.4582 0.8494 1.0000\n Na Na2 1.0000 0.8131 0.5418 0.1506 1.0000\n Na Na3 1.0000 0.6315 0.3166 0.6623 1.0000\n Na Na4 1.0000 0.3685 0.6834 0.3377 1.0000\n Si Si1 1.0000 0.9700 0.0338 0.7664 1.0000\n Si Si2 1.0000 0.0300 0.9662 0.2336 1.0000\n H H1 1.0000 0.7820 0.9214 0.9369 1.0000\n H H2 1.0000 0.2180 0.0786 0.0631 1.0000\n H H3 1.0000 0.9255 0.1375 0.5436 1.0000\n H H4 1.0000 0.0745 0.8625 0.4564 1.0000\n H H5 1.0000 0.2077 0.3137 0.5117 1.0000\n H H6 1.0000 0.7923 0.6863 0.4883 1.0000\n H H7 1.0000 0.3442 0.5314 0.6079 1.0000\n H H8 1.0000 0.6558 0.4686 0.3921 1.0000\n H H9 1.0000 0.2483 0.8052 0.6525 1.0000\n H H10 1.0000 0.7517 0.1948 0.3475 1.0000\n H H11 1.0000 0.5046 0.8415 0.7116 1.0000\n H H12 1.0000 0.4954 0.1585 0.2884 1.0000\n H H13 1.0000 0.8875 0.2368 0.9200 1.0000\n H H14 1.0000 0.5746 0.7720 0.0800 1.0000\n H H15 1.0000 0.6368 0.1669 0.9102 1.0000\n H H16 1.0000 0.3632 0.8331 0.0898 1.0000\n H H17 1.0000 0.8873 0.6829 0.9074 1.0000\n H H18 1.0000 0.1127 0.3171 0.0926 1.0000\n H H19 1.0000 0.9580 0.6807 0.7402 1.0000\n H H20 1.0000 0.0420 0.3193 0.2598 1.0000\n O O1 1.0000 0.1725 0.1774 0.9253 1.0000\n O O2 1.0000 0.8275 0.8226 0.0747 1.0000\n O O3 1.0000 0.0118 0.8493 0.6428 1.0000\n O O4 1.0000 0.9882 0.1507 0.3572 1.0000\n O O5 1.0000 0.0606 0.5018 0.8464 1.0000\n O O6 1.0000 0.2426 0.0236 0.1536 1.0000\n O O7 1.0000 0.8892 0.1541 0.6558 1.0000\n O O8 1.0000 0.1108 0.8459 0.3442 1.0000\n O O9 1.0000 0.3259 0.4048 0.6126 1.0000\n O O10 1.0000 0.6741 0.5952 0.3874 1.0000\n O O11 1.0000 0.3696 0.7566 0.6263 1.0000\n O O12 1.0000 0.6304 0.2434 0.3737 1.0000\n O O13 1.0000 0.7678 0.1300 0.9202 1.0000\n O O14 1.0000 0.4188 0.7268 0.0798 1.0000\n O O15 1.0000 0.9208 0.5989 0.8055 1.0000\n O O16 1.0000 0.0792 0.4011 0.1945 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a0dc0e1d-ed49-4a6d-95d5-2f676a5eb3e0", "mp_id": "mp-715457", "action_prompt": "Rotate all surrounding atoms within 3.2599 angstrom of the center atom at index 7 by 266.9392 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4O7\n_chemical_formula_sum 'V8 O14'\n_cell_volume 266.6216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.6016 0.3029 0.0828 1\n V V1 1 0.3984 0.6971 0.9172 1\n V V2 1 0.4068 0.2124 0.7800 1\n V V3 1 0.5932 0.7876 0.2200 1\n V V4 1 0.7596 0.0363 0.5447 1\n V V5 1 0.2404 0.9637 0.4553 1\n V V6 1 0.1428 0.5176 0.3117 1\n V V7 1 0.8572 0.4824 0.6883 1\n O O8 1 0.9536 0.7919 0.6292 1\n O O9 1 0.0464 0.2081 0.3708 1\n O O10 1 0.7078 0.2522 0.6429 1\n O O11 1 0.2922 0.7478 0.3571 1\n O O12 1 0.1090 0.6838 0.0433 1\n O O13 1 0.8910 0.3162 0.9567 1\n O O14 1 0.4956 0.4917 0.1998 1\n O O15 1 0.5044 0.5083 0.8002 1\n O O16 1 0.1828 0.3573 0.6241 1\n O O17 1 0.8172 0.6427 0.3759 1\n O O18 1 0.5990 0.0321 0.3347 1\n O O19 1 0.4010 0.9679 0.6653 1\n O O20 1 0.6150 0.8736 0.9540 1\n O O21 1 0.3850 0.1264 0.0460 1\n", "output": "data_image0\n_chemical_formula_structural V8O14\n_chemical_formula_sum \"V8 O14\"\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1469 0.8613 0.0031 1.0000\n V V2 1.0000 0.3984 0.6971 0.9172 1.0000\n V V3 1.0000 0.9821 0.0784 0.0592 1.0000\n V V4 1.0000 0.5932 0.7876 0.2200 1.0000\n V V5 1.0000 0.7596 0.0363 0.5447 1.0000\n V V6 1.0000 0.2404 0.9637 0.4553 1.0000\n V V7 1.0000 0.3943 0.0310 0.3257 1.0000\n V V8 1.0000 0.8572 0.4824 0.6883 1.0000\n O O1 1.0000 0.7622 0.8070 0.5977 1.0000\n O O2 1.0000 0.0464 0.2081 0.3708 1.0000\n O O3 1.0000 0.8201 0.1609 0.8330 1.0000\n O O4 1.0000 0.2922 0.7478 0.3571 1.0000\n O O5 1.0000 0.1090 0.6838 0.0433 1.0000\n O O6 1.0000 0.1915 0.4726 0.6307 1.0000\n O O7 1.0000 0.4956 0.4917 0.1998 1.0000\n O O8 1.0000 0.9828 0.4335 0.9561 1.0000\n O O9 1.0000 0.7807 0.0542 0.2556 1.0000\n O O10 1.0000 0.4709 0.4592 0.7585 1.0000\n O O11 1.0000 0.5990 0.0321 0.3347 1.0000\n O O12 1.0000 0.4010 0.9679 0.6653 1.0000\n O O13 1.0000 0.6150 0.8736 0.9540 1.0000\n O O14 1.0000 0.3850 0.1264 0.0460 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8d619052-7927-4725-9474-ee495e27b47a", "mp_id": "mp-715553", "action_prompt": "Rotate all surrounding atoms within 3.1346 angstrom of the center atom at index 0 by 89.9957 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 135.9509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2391 0.5771 0.3619 1\n V V1 1 0.2438 0.9187 0.8599 1\n V V2 1 0.7519 0.4182 0.6364 1\n V V3 1 0.7626 0.0714 0.1332 1\n O O4 1 0.7411 0.7047 0.4771 1\n O O5 1 0.2661 0.2053 0.0218 1\n O O6 1 0.7565 0.7950 0.9777 1\n O O7 1 0.2568 0.2891 0.5263 1\n O O8 1 0.7351 0.1178 0.7664 1\n O O9 1 0.7740 0.3928 0.2619 1\n O O10 1 0.2347 0.8949 0.2393 1\n O O11 1 0.2383 0.6151 0.7382 1\n", "output": "data_image0\n_chemical_formula_structural V4O8\n_chemical_formula_sum \"V4 O8\"\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2391 0.5771 0.3619 1.0000\n V V2 1.0000 0.2438 0.9187 0.8599 1.0000\n V V3 1.0000 0.0043 0.2940 0.6364 1.0000\n V V4 1.0000 0.7626 0.0714 0.1332 1.0000\n O O1 1.0000 0.4660 0.2893 0.4771 1.0000\n O O2 1.0000 0.2661 0.2053 0.0218 1.0000\n O O3 1.0000 0.7565 0.7950 0.9777 1.0000\n O O4 1.0000 0.7755 0.5781 0.5263 1.0000\n O O5 1.0000 0.7351 0.1178 0.7664 1.0000\n O O6 1.0000 0.9119 0.2502 0.2619 1.0000\n O O7 1.0000 0.7583 0.5718 0.2393 1.0000\n O O8 1.0000 0.2383 0.6151 0.7382 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "41cb05c8-67f9-41cb-900e-c2ac01784460", "mp_id": "mp-720104", "action_prompt": "Rotate all surrounding atoms within 3.5208 angstrom of the center atom at index 5 by 165.8428 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na4Al3Ge3NO14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Al3Ge3NO14\n_chemical_formula_sum 'Na8 Al6 Ge6 N2 O28'\n_cell_volume 777.5864\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1804 0.3199 0.1808 1\n Na Na1 1 0.1809 0.6805 0.8188 1\n Na Na2 1 0.3199 0.1804 0.6808 1\n Na Na3 1 0.3211 0.8190 0.3199 1\n Na Na4 1 0.6805 0.1809 0.3188 1\n Na Na5 1 0.6792 0.8187 0.6805 1\n Na Na6 1 0.8190 0.3211 0.8199 1\n Na Na7 1 0.8187 0.6792 0.1805 1\n Al Al8 1 0.9997 0.0002 0.2500 1\n Al Al9 1 0.2500 0.5001 0.5001 1\n Al Al10 1 0.5001 0.7501 0.9999 1\n Al Al11 1 0.5001 0.2500 0.0001 1\n Al Al12 1 0.7501 0.5001 0.4999 1\n Al Al13 1 0.0002 0.9997 0.7500 1\n Ge Ge14 1 0.9999 0.2503 0.4996 1\n Ge Ge15 1 0.2503 0.9999 0.9996 1\n Ge Ge16 1 0.5001 0.5003 0.7500 1\n Ge Ge17 1 0.5003 0.5001 0.2500 1\n Ge Ge18 1 0.7496 0.9999 0.0004 1\n Ge Ge19 1 0.9999 0.7496 0.5004 1\n N N20 1 0.0320 0.4994 0.0001 1\n N N21 1 0.4994 0.0320 0.5001 1\n O O22 1 0.0694 0.1456 0.6451 1\n O O23 1 0.0699 0.8546 0.3549 1\n O O24 1 0.1456 0.0694 0.1451 1\n O O25 1 0.1447 0.9304 0.8556 1\n O O26 1 0.1457 0.3544 0.4311 1\n O O27 1 0.1452 0.6454 0.5689 1\n O O28 1 0.3550 0.4304 0.6455 1\n O O29 1 0.3548 0.5694 0.3543 1\n O O30 1 0.3544 0.1457 0.9311 1\n O O31 1 0.3544 0.8547 0.0695 1\n O O32 1 0.4304 0.3550 0.1455 1\n O O33 1 0.4304 0.6445 0.8552 1\n O O34 1 0.4422 0.9581 0.6021 1\n O O35 1 0.5584 0.9585 0.3978 1\n O O36 1 0.5694 0.3548 0.8543 1\n O O37 1 0.5694 0.6447 0.1450 1\n O O38 1 0.6454 0.1452 0.0689 1\n O O39 1 0.6454 0.8552 0.9305 1\n O O40 1 0.6445 0.4304 0.3552 1\n O O41 1 0.6447 0.5694 0.6450 1\n O O42 1 0.8547 0.3544 0.5695 1\n O O43 1 0.8552 0.6454 0.4305 1\n O O44 1 0.8555 0.9300 0.1444 1\n O O45 1 0.8546 0.0699 0.8549 1\n O O46 1 0.9304 0.1447 0.3556 1\n O O47 1 0.9300 0.8555 0.6444 1\n O O48 1 0.9585 0.5584 0.8978 1\n O O49 1 0.9581 0.4422 0.1021 1\n", "output": "data_image0\n_chemical_formula_structural Na8Al6Ge6N2O28\n_chemical_formula_sum \"Na8 Al6 Ge6 N2 O28\"\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1804 0.3199 0.1808 1.0000\n Na Na2 1.0000 0.1809 0.6805 0.8188 1.0000\n Na Na3 1.0000 0.3199 0.1804 0.6808 1.0000\n Na Na4 1.0000 0.3211 0.8190 0.3199 1.0000\n Na Na5 1.0000 0.6805 0.1809 0.3188 1.0000\n Na Na6 1.0000 0.6792 0.8187 0.6805 1.0000\n Na Na7 1.0000 0.8190 0.3211 0.8199 1.0000\n Na Na8 1.0000 0.8187 0.6792 0.1805 1.0000\n Al Al1 1.0000 0.9997 0.0002 0.2500 1.0000\n Al Al2 1.0000 0.2500 0.5001 0.5001 1.0000\n Al Al3 1.0000 0.7750 0.7509 0.3270 1.0000\n Al Al4 1.0000 0.5001 0.2500 0.0001 1.0000\n Al Al5 1.0000 0.6545 0.4997 0.8729 1.0000\n Al Al6 1.0000 0.3209 0.0000 0.4467 1.0000\n Ge Ge1 1.0000 0.9999 0.2503 0.4996 1.0000\n Ge Ge2 1.0000 0.2503 0.9999 0.9996 1.0000\n Ge Ge3 1.0000 0.8359 0.5005 0.5692 1.0000\n Ge Ge4 1.0000 0.5003 0.5001 0.2500 1.0000\n Ge Ge5 1.0000 0.7770 0.9984 0.3570 1.0000\n Ge Ge6 1.0000 0.4121 0.7491 0.9336 1.0000\n N N1 1.0000 0.0320 0.4994 0.0001 1.0000\n N N2 1.0000 0.8975 0.0316 0.8113 1.0000\n O O1 1.0000 0.0694 0.1456 0.6451 1.0000\n O O2 1.0000 0.0699 0.8546 0.3549 1.0000\n O O3 1.0000 0.1456 0.0694 0.1451 1.0000\n O O4 1.0000 0.1447 0.9304 0.8556 1.0000\n O O5 1.0000 0.1457 0.3544 0.4311 1.0000\n O O6 1.0000 0.1452 0.6454 0.5689 1.0000\n O O7 1.0000 0.3550 0.4304 0.6455 1.0000\n O O8 1.0000 0.3548 0.5694 0.3543 1.0000\n O O9 1.0000 0.3544 0.1457 0.9311 1.0000\n O O10 1.0000 0.3544 0.8547 0.0695 1.0000\n O O11 1.0000 0.4304 0.3550 0.1455 1.0000\n O O12 1.0000 0.8779 0.6450 0.4501 1.0000\n O O13 1.0000 0.9283 0.9580 0.6984 1.0000\n O O14 1.0000 0.8655 0.9579 0.9249 1.0000\n O O15 1.0000 0.5694 0.3548 0.8543 1.0000\n O O16 1.0000 0.5694 0.6447 0.1450 1.0000\n O O17 1.0000 0.6454 0.1452 0.0689 1.0000\n O O18 1.0000 0.6510 0.8558 0.4298 1.0000\n O O19 1.0000 0.6445 0.4304 0.3552 1.0000\n O O20 1.0000 0.7213 0.5694 0.7064 1.0000\n O O21 1.0000 0.8547 0.3544 0.5695 1.0000\n O O22 1.0000 0.5695 0.6448 0.9659 1.0000\n O O23 1.0000 0.8555 0.9300 0.1444 1.0000\n O O24 1.0000 0.4663 0.0702 0.5544 1.0000\n O O25 1.0000 0.9304 0.1447 0.3556 1.0000\n O O26 1.0000 0.4449 0.8554 0.7769 1.0000\n O O27 1.0000 0.9585 0.5584 0.8978 1.0000\n O O28 1.0000 0.9581 0.4422 0.1021 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5203ccd8-7561-4cc8-8d6d-c2be049fa46e", "mp_id": "mp-720572", "action_prompt": "Rotate all surrounding atoms within 3.4791 angstrom of the center atom at index 2 by 256.7005 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbH3(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbH3(SeO3)2\n_chemical_formula_sum 'Rb8 H24 Se16 O48'\n_cell_volume 1535.7970\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0239 0.3751 0.1414 1\n Rb Rb1 1 0.9761 0.8751 0.3586 1\n Rb Rb2 1 0.5239 0.1249 0.8586 1\n Rb Rb3 1 0.4761 0.6249 0.6414 1\n Rb Rb4 1 0.5227 0.6260 0.8584 1\n Rb Rb5 1 0.4773 0.1260 0.6416 1\n Rb Rb6 1 0.0227 0.8740 0.1416 1\n Rb Rb7 1 0.9773 0.3740 0.3584 1\n H H8 1 0.0645 0.2535 0.7989 1\n H H9 1 0.9355 0.7535 0.7011 1\n H H10 1 0.5645 0.2465 0.2011 1\n H H11 1 0.4355 0.7465 0.2989 1\n H H12 1 0.5634 0.7420 0.2063 1\n H H13 1 0.4366 0.2420 0.2937 1\n H H14 1 0.0634 0.7580 0.7937 1\n H H15 1 0.9366 0.2580 0.7063 1\n H H16 1 0.7182 0.4903 0.0142 1\n H H17 1 0.2818 0.9903 0.4858 1\n H H18 1 0.2182 0.0097 0.9858 1\n H H19 1 0.7818 0.5097 0.5142 1\n H H20 1 0.2184 0.5094 0.9858 1\n H H21 1 0.7816 0.0094 0.5142 1\n H H22 1 0.7184 0.9906 0.0142 1\n H H23 1 0.2816 0.4906 0.4858 1\n H H24 1 0.3521 0.3871 0.8726 1\n H H25 1 0.6479 0.8871 0.6274 1\n H H26 1 0.8521 0.1129 0.1274 1\n H H27 1 0.1479 0.6129 0.3726 1\n H H28 1 0.8545 0.6122 0.1274 1\n H H29 1 0.1455 0.1122 0.3726 1\n H H30 1 0.3545 0.8878 0.8726 1\n H H31 1 0.6455 0.3878 0.6274 1\n Se Se32 1 0.9726 0.3986 0.8655 1\n Se Se33 1 0.0274 0.8986 0.6345 1\n Se Se34 1 0.4726 0.1014 0.1345 1\n Se Se35 1 0.5274 0.6014 0.3655 1\n Se Se36 1 0.4757 0.6025 0.1349 1\n Se Se37 1 0.5243 0.1025 0.3651 1\n Se Se38 1 0.9757 0.8975 0.8651 1\n Se Se39 1 0.0243 0.3975 0.6349 1\n Se Se40 1 0.4878 0.3334 0.0057 1\n Se Se41 1 0.5122 0.8334 0.4943 1\n Se Se42 1 0.9878 0.1666 0.9943 1\n Se Se43 1 0.0122 0.6666 0.5057 1\n Se Se44 1 0.9889 0.6666 0.9940 1\n Se Se45 1 0.0111 0.1666 0.5060 1\n Se Se46 1 0.4889 0.8334 0.0060 1\n Se Se47 1 0.5111 0.3334 0.4940 1\n O O48 1 0.9357 0.2599 0.8278 1\n O O49 1 0.0643 0.7599 0.6722 1\n O O50 1 0.4357 0.2401 0.1722 1\n O O51 1 0.5643 0.7401 0.3278 1\n O O52 1 0.4447 0.7404 0.1735 1\n O O53 1 0.5553 0.2404 0.3265 1\n O O54 1 0.9447 0.7596 0.8265 1\n O O55 1 0.0553 0.2596 0.6735 1\n O O56 1 0.2535 0.4032 0.0193 1\n O O57 1 0.7465 0.9032 0.4807 1\n O O58 1 0.7535 0.0968 0.9807 1\n O O59 1 0.2465 0.5968 0.5193 1\n O O60 1 0.7547 0.5965 0.9806 1\n O O61 1 0.2453 0.0965 0.5194 1\n O O62 1 0.2547 0.9035 0.0194 1\n O O63 1 0.7453 0.4035 0.4806 1\n O O64 1 0.2477 0.4105 0.8352 1\n O O65 1 0.7523 0.9105 0.6648 1\n O O66 1 0.7477 0.0895 0.1648 1\n O O67 1 0.2523 0.5895 0.3352 1\n O O68 1 0.7509 0.5870 0.1645 1\n O O69 1 0.2491 0.0870 0.3355 1\n O O70 1 0.2509 0.9130 0.8355 1\n O O71 1 0.7491 0.4130 0.6645 1\n O O72 1 0.5345 0.3465 0.9223 1\n O O73 1 0.4655 0.8465 0.5777 1\n O O74 1 0.0345 0.1535 0.0777 1\n O O75 1 0.9655 0.6535 0.4223 1\n O O76 1 0.0358 0.6543 0.0775 1\n O O77 1 0.9642 0.1543 0.4225 1\n O O78 1 0.5358 0.8457 0.9225 1\n O O79 1 0.4642 0.3457 0.5775 1\n O O80 1 0.8401 0.4783 0.8150 1\n O O81 1 0.1599 0.9783 0.6850 1\n O O82 1 0.3401 0.0217 0.1850 1\n O O83 1 0.6599 0.5217 0.3150 1\n O O84 1 0.3421 0.5220 0.1848 1\n O O85 1 0.6579 0.0220 0.3152 1\n O O86 1 0.8421 0.9780 0.8152 1\n O O87 1 0.1579 0.4780 0.6848 1\n O O88 1 0.6936 0.4189 0.0414 1\n O O89 1 0.3064 0.9190 0.4586 1\n O O90 1 0.1936 0.0810 0.9586 1\n O O91 1 0.8064 0.5810 0.5414 1\n O O92 1 0.1946 0.5807 0.9586 1\n O O93 1 0.8054 0.0807 0.5414 1\n O O94 1 0.6946 0.9193 0.0414 1\n O O95 1 0.3054 0.4193 0.4586 1\n", "output": "data_image0\n_chemical_formula_structural Rb8H24Se16O48\n_chemical_formula_sum \"Rb8 H24 Se16 O48\"\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0239 0.3751 0.1414 1.0000\n Rb Rb2 1.0000 0.9761 0.8751 0.3586 1.0000\n Rb Rb3 1.0000 0.5239 0.1249 0.8586 1.0000\n Rb Rb4 1.0000 0.4761 0.6249 0.6414 1.0000\n Rb Rb5 1.0000 0.5227 0.6260 0.8584 1.0000\n Rb Rb6 1.0000 0.4773 0.1260 0.6416 1.0000\n Rb Rb7 1.0000 0.0227 0.8740 0.1416 1.0000\n Rb Rb8 1.0000 0.9773 0.3740 0.3584 1.0000\n H H1 1.0000 0.8193 0.2535 0.7354 1.0000\n H H2 1.0000 0.9355 0.7535 0.7011 1.0000\n H H3 1.0000 0.5645 0.2465 0.2011 1.0000\n H H4 1.0000 0.4355 0.7465 0.2989 1.0000\n H H5 1.0000 0.5634 0.7420 0.2063 1.0000\n H H6 1.0000 0.4366 0.2420 0.2937 1.0000\n H H7 1.0000 0.0634 0.7580 0.7937 1.0000\n H H8 1.0000 0.9366 0.2580 0.7063 1.0000\n H H9 1.0000 0.7182 0.4903 0.0142 1.0000\n H H10 1.0000 0.2818 0.9903 0.4858 1.0000\n H H11 1.0000 0.2182 0.0097 0.9858 1.0000\n H H12 1.0000 0.7818 0.5097 0.5142 1.0000\n H H13 1.0000 0.2184 0.5094 0.9858 1.0000\n H H14 1.0000 0.7816 0.0094 0.5142 1.0000\n H H15 1.0000 0.7184 0.9906 0.0142 1.0000\n H H16 1.0000 0.2816 0.4906 0.4858 1.0000\n H H17 1.0000 0.5188 0.3871 0.8042 1.0000\n H H18 1.0000 0.6479 0.8871 0.6274 1.0000\n H H19 1.0000 0.8521 0.1129 0.1274 1.0000\n H H20 1.0000 0.1479 0.6129 0.3726 1.0000\n H H21 1.0000 0.8545 0.6122 0.1274 1.0000\n H H22 1.0000 0.1455 0.1122 0.3726 1.0000\n H H23 1.0000 0.5182 0.8878 0.8049 1.0000\n H H24 1.0000 0.6455 0.3878 0.6274 1.0000\n Se Se1 1.0000 0.9726 0.3986 0.8655 1.0000\n Se Se2 1.0000 0.0274 0.8986 0.6345 1.0000\n Se Se3 1.0000 0.4726 0.1014 0.1345 1.0000\n Se Se4 1.0000 0.5274 0.6014 0.3655 1.0000\n Se Se5 1.0000 0.4757 0.6025 0.1349 1.0000\n Se Se6 1.0000 0.5243 0.1025 0.3651 1.0000\n Se Se7 1.0000 0.9757 0.8975 0.8651 1.0000\n Se Se8 1.0000 0.0243 0.3975 0.6349 1.0000\n Se Se9 1.0000 0.4878 0.3334 0.0057 1.0000\n Se Se10 1.0000 0.5122 0.8334 0.4943 1.0000\n Se Se11 1.0000 0.9878 0.1666 0.9943 1.0000\n Se Se12 1.0000 0.0122 0.6666 0.5057 1.0000\n Se Se13 1.0000 0.9889 0.6666 0.9940 1.0000\n Se Se14 1.0000 0.0111 0.1666 0.5060 1.0000\n Se Se15 1.0000 0.4889 0.8334 0.0060 1.0000\n Se Se16 1.0000 0.5111 0.3334 0.4940 1.0000\n O O1 1.0000 0.5269 0.2599 0.9884 1.0000\n O O2 1.0000 0.0643 0.7599 0.6722 1.0000\n O O3 1.0000 0.4357 0.2401 0.1722 1.0000\n O O4 1.0000 0.5643 0.7401 0.3278 1.0000\n O O5 1.0000 0.4447 0.7404 0.1735 1.0000\n O O6 1.0000 0.5553 0.2404 0.3265 1.0000\n O O7 1.0000 0.9447 0.7596 0.8265 1.0000\n O O8 1.0000 0.0553 0.2596 0.6735 1.0000\n O O9 1.0000 0.2535 0.4032 0.0193 1.0000\n O O10 1.0000 0.7465 0.9032 0.4807 1.0000\n O O11 1.0000 0.0831 0.0968 0.8989 1.0000\n O O12 1.0000 0.2465 0.5968 0.5193 1.0000\n O O13 1.0000 0.7547 0.5965 0.9806 1.0000\n O O14 1.0000 0.2453 0.0965 0.5194 1.0000\n O O15 1.0000 0.2547 0.9035 0.0194 1.0000\n O O16 1.0000 0.7453 0.4035 0.4806 1.0000\n O O17 1.0000 0.2477 0.4105 0.8352 1.0000\n O O18 1.0000 0.7523 0.9105 0.6648 1.0000\n O O19 1.0000 0.7477 0.0895 0.1648 1.0000\n O O20 1.0000 0.2523 0.5895 0.3352 1.0000\n O O21 1.0000 0.7509 0.5870 0.1645 1.0000\n O O22 1.0000 0.2491 0.0870 0.3355 1.0000\n O O23 1.0000 0.6600 0.9130 0.7825 1.0000\n O O24 1.0000 0.7491 0.4130 0.6645 1.0000\n O O25 1.0000 0.3191 0.3465 0.8471 1.0000\n O O26 1.0000 0.4655 0.8465 0.5777 1.0000\n O O27 1.0000 0.0345 0.1535 0.0777 1.0000\n O O28 1.0000 0.9655 0.6535 0.4223 1.0000\n O O29 1.0000 0.0358 0.6543 0.0775 1.0000\n O O30 1.0000 0.9642 0.1543 0.4225 1.0000\n O O31 1.0000 0.5358 0.8457 0.9225 1.0000\n O O32 1.0000 0.4642 0.3457 0.5775 1.0000\n O O33 1.0000 0.8401 0.4783 0.8150 1.0000\n O O34 1.0000 0.1599 0.9783 0.6850 1.0000\n O O35 1.0000 0.3401 0.0217 0.1850 1.0000\n O O36 1.0000 0.6599 0.5217 0.3150 1.0000\n O O37 1.0000 0.3421 0.5220 0.1848 1.0000\n O O38 1.0000 0.6579 0.0220 0.3152 1.0000\n O O39 1.0000 0.5885 0.9780 0.9634 1.0000\n O O40 1.0000 0.1579 0.4780 0.6848 1.0000\n O O41 1.0000 0.6936 0.4189 0.0414 1.0000\n O O42 1.0000 0.3064 0.9189 0.4586 1.0000\n O O43 1.0000 0.2819 0.0810 0.7371 1.0000\n O O44 1.0000 0.8064 0.5810 0.5414 1.0000\n O O45 1.0000 0.1946 0.5807 0.9586 1.0000\n O O46 1.0000 0.8054 0.0807 0.5414 1.0000\n O O47 1.0000 0.6946 0.9193 0.0414 1.0000\n O O48 1.0000 0.3054 0.4193 0.4586 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4c7a1ce1-a105-4cde-aa28-95a135604c03", "mp_id": "mp-722790", "action_prompt": "Rotate all surrounding atoms within 3.5326 angstrom of the center atom at index 0 by 248.4175 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeP2(HO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeP2(HO4)2\n_chemical_formula_sum 'Ce4 P8 H8 O32'\n_cell_volume 751.6408\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3658 0.5718 0.2741 1\n Ce Ce1 1 0.8658 0.9282 0.7259 1\n Ce Ce2 1 0.6342 0.0718 0.2259 1\n Ce Ce3 1 0.1342 0.4282 0.7741 1\n P P4 1 0.3887 0.7814 0.0718 1\n P P5 1 0.8887 0.7186 0.9282 1\n P P6 1 0.6113 0.2814 0.4282 1\n P P7 1 0.1113 0.2186 0.5718 1\n P P8 1 0.8314 0.5928 0.2331 1\n P P9 1 0.3314 0.9072 0.7669 1\n P P10 1 0.1686 0.0928 0.2669 1\n P P11 1 0.6686 0.4072 0.7331 1\n H H12 1 0.2099 0.8851 0.0727 1\n H H13 1 0.7098 0.6149 0.9273 1\n H H14 1 0.7902 0.3851 0.4273 1\n H H15 1 0.2902 0.1149 0.5727 1\n H H16 1 0.8827 0.6366 0.1487 1\n H H17 1 0.3827 0.8634 0.8513 1\n H H18 1 0.1173 0.1366 0.3513 1\n H H19 1 0.6173 0.3634 0.6487 1\n O O20 1 0.3574 0.6174 0.1388 1\n O O21 1 0.8574 0.8826 0.8612 1\n O O22 1 0.6426 0.1174 0.3612 1\n O O23 1 0.1426 0.3826 0.6388 1\n O O24 1 0.5486 0.9180 0.1134 1\n O O25 1 0.0486 0.5820 0.8866 1\n O O26 1 0.4514 0.4180 0.3866 1\n O O27 1 0.9514 0.0820 0.6134 1\n O O28 1 0.4409 0.7124 0.9855 1\n O O29 1 0.9409 0.7876 0.0145 1\n O O30 1 0.5591 0.2124 0.5145 1\n O O31 1 0.0591 0.2876 0.4855 1\n O O32 1 0.0240 0.5760 0.2843 1\n O O33 1 0.5240 0.9240 0.7157 1\n O O34 1 0.9760 0.0760 0.2157 1\n O O35 1 0.4760 0.4240 0.7843 1\n O O36 1 0.6896 0.7508 0.2681 1\n O O37 1 0.1896 0.7492 0.7319 1\n O O38 1 0.3104 0.2508 0.2319 1\n O O39 1 0.8104 0.2492 0.7681 1\n O O40 1 0.6969 0.4134 0.2341 1\n O O41 1 0.1969 0.0866 0.7659 1\n O O42 1 0.3031 0.9134 0.2659 1\n O O43 1 0.8031 0.5866 0.7341 1\n O O44 1 0.3635 0.7713 0.4560 1\n O O45 1 0.8635 0.7287 0.5440 1\n O O46 1 0.6365 0.2713 0.0440 1\n O O47 1 0.1365 0.2287 0.9560 1\n O O48 1 0.9040 0.7942 0.4736 1\n O O49 1 0.4040 0.7058 0.5264 1\n O O50 1 0.0960 0.2942 0.0264 1\n O O51 1 0.5960 0.2058 0.9736 1\n", "output": "data_image0\n_chemical_formula_structural Ce4P8H8O32\n_chemical_formula_sum \"Ce4 P8 H8 O32\"\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3658 0.5718 0.2741 1.0000\n Ce Ce2 1.0000 0.8658 0.9282 0.7259 1.0000\n Ce Ce3 1.0000 0.6342 0.0718 0.2259 1.0000\n Ce Ce4 1.0000 0.1342 0.4282 0.7741 1.0000\n P P1 1.0000 0.3887 0.9130 0.4361 1.0000\n P P2 1.0000 0.8887 0.7186 0.9282 1.0000\n P P3 1.0000 0.6113 0.2814 0.4282 1.0000\n P P4 1.0000 0.1113 0.2186 0.5718 1.0000\n P P5 1.0000 0.8314 0.6488 0.2979 1.0000\n P P6 1.0000 0.3314 0.9072 0.7669 1.0000\n P P7 1.0000 0.1686 0.0928 0.2669 1.0000\n P P8 1.0000 0.6686 0.4072 0.7331 1.0000\n H H1 1.0000 0.2099 0.8851 0.0727 1.0000\n H H2 1.0000 0.7099 0.6149 0.9273 1.0000\n H H3 1.0000 0.7902 0.3851 0.4273 1.0000\n H H4 1.0000 0.2902 0.1149 0.5727 1.0000\n H H5 1.0000 0.8827 0.6366 0.1487 1.0000\n H H6 1.0000 0.3827 0.8634 0.8513 1.0000\n H H7 1.0000 0.1173 0.1366 0.3513 1.0000\n H H8 1.0000 0.6173 0.3634 0.6487 1.0000\n O O1 1.0000 0.3574 0.8347 0.3429 1.0000\n O O2 1.0000 0.8574 0.8826 0.8612 1.0000\n O O3 1.0000 0.6426 0.1174 0.3612 1.0000\n O O4 1.0000 0.1426 0.3826 0.6388 1.0000\n O O5 1.0000 0.5486 0.9180 0.1134 1.0000\n O O6 1.0000 0.0486 0.5820 0.8866 1.0000\n O O7 1.0000 0.4514 0.3956 0.1684 1.0000\n O O8 1.0000 0.9514 0.0820 0.6134 1.0000\n O O9 1.0000 0.4409 0.7124 0.9855 1.0000\n O O10 1.0000 0.9409 0.7876 0.0145 1.0000\n O O11 1.0000 0.5591 0.2124 0.5145 1.0000\n O O12 1.0000 0.0591 0.2876 0.4855 1.0000\n O O13 1.0000 0.0240 0.5489 0.2721 1.0000\n O O14 1.0000 0.5240 0.9240 0.7157 1.0000\n O O15 1.0000 0.9760 0.0760 0.2157 1.0000\n O O16 1.0000 0.4760 0.4240 0.7843 1.0000\n O O17 1.0000 0.6896 0.5181 0.3511 1.0000\n O O18 1.0000 0.1896 0.7492 0.7319 1.0000\n O O19 1.0000 0.3104 0.7771 0.1554 1.0000\n O O20 1.0000 0.8104 0.2492 0.7681 1.0000\n O O21 1.0000 0.6969 0.7127 0.2226 1.0000\n O O22 1.0000 0.1969 0.0866 0.7659 1.0000\n O O23 1.0000 0.3031 0.4629 0.4199 1.0000\n O O24 1.0000 0.8031 0.5866 0.7341 1.0000\n O O25 1.0000 0.3635 0.1220 0.2905 1.0000\n O O26 1.0000 0.8635 0.7287 0.5440 1.0000\n O O27 1.0000 0.6365 0.2713 0.0440 1.0000\n O O28 1.0000 0.1365 0.2287 0.9560 1.0000\n O O29 1.0000 0.9040 0.7942 0.4736 1.0000\n O O30 1.0000 0.4040 0.7058 0.5264 1.0000\n O O31 1.0000 0.0960 0.2942 0.0264 1.0000\n O O32 1.0000 0.5960 0.2058 0.9736 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "652baab5-6f15-413b-b731-de00409adb43", "mp_id": "mp-722980", "action_prompt": "Rotate all surrounding atoms within 3.4473 angstrom of the center atom at index 37 by 211.9727 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Hg4HN3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg4HN3O10\n_chemical_formula_sum 'Hg16 H4 N12 O40'\n_cell_volume 1164.0498\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4652 0.5270 0.5961 1\n Hg Hg1 1 0.5270 0.4652 0.4039 1\n Hg Hg2 1 0.9652 0.0270 0.9039 1\n Hg Hg3 1 0.0270 0.9652 0.0961 1\n Hg Hg4 1 0.4629 0.5571 0.9256 1\n Hg Hg5 1 0.5571 0.4629 0.0744 1\n Hg Hg6 1 0.9629 0.0571 0.5744 1\n Hg Hg7 1 0.0571 0.9629 0.4256 1\n Hg Hg8 1 0.3091 0.7119 0.7078 1\n Hg Hg9 1 0.7119 0.3091 0.2922 1\n Hg Hg10 1 0.8091 0.2119 0.7922 1\n Hg Hg11 1 0.2119 0.8091 0.2078 1\n Hg Hg12 1 0.1100 0.7474 0.7515 1\n Hg Hg13 1 0.7474 0.1100 0.2485 1\n Hg Hg14 1 0.6100 0.2474 0.7485 1\n Hg Hg15 1 0.2474 0.6100 0.2515 1\n H H16 1 0.7623 0.9498 0.7475 1\n H H17 1 0.9498 0.7623 0.2525 1\n H H18 1 0.2623 0.4498 0.7525 1\n H H19 1 0.4498 0.2623 0.2475 1\n N N20 1 0.8130 0.6935 0.7206 1\n N N21 1 0.6935 0.8130 0.2794 1\n N N22 1 0.3130 0.1935 0.7794 1\n N N23 1 0.1935 0.3130 0.2206 1\n N N24 1 0.5837 0.9280 0.5390 1\n N N25 1 0.9280 0.5837 0.4610 1\n N N26 1 0.0837 0.4280 0.9610 1\n N N27 1 0.4280 0.0837 0.0390 1\n N N28 1 0.1159 0.4061 0.5043 1\n N N29 1 0.4061 0.1159 0.4957 1\n N N30 1 0.6159 0.9061 0.9957 1\n N N31 1 0.9061 0.6159 0.0043 1\n O O32 1 0.3664 0.5482 0.7491 1\n O O33 1 0.5482 0.3664 0.2509 1\n O O34 1 0.8664 0.0482 0.7509 1\n O O35 1 0.0482 0.8664 0.2491 1\n O O36 1 0.2158 0.2118 0.7655 1\n O O37 1 0.2118 0.2158 0.2345 1\n O O38 1 0.7158 0.7118 0.7345 1\n O O39 1 0.7118 0.7158 0.2655 1\n O O40 1 0.9516 0.8049 0.7561 1\n O O41 1 0.8049 0.9516 0.2439 1\n O O42 1 0.4516 0.3049 0.7439 1\n O O43 1 0.3049 0.4516 0.2561 1\n O O44 1 0.7829 0.5787 0.6749 1\n O O45 1 0.5787 0.7829 0.3251 1\n O O46 1 0.2829 0.0787 0.8251 1\n O O47 1 0.0787 0.2829 0.1749 1\n O O48 1 0.4750 0.9090 0.4928 1\n O O49 1 0.9090 0.4750 0.5072 1\n O O50 1 0.9750 0.4090 0.0072 1\n O O51 1 0.4090 0.9750 0.9928 1\n O O52 1 0.5611 0.8468 0.6295 1\n O O53 1 0.8468 0.5611 0.3705 1\n O O54 1 0.0611 0.3468 0.8705 1\n O O55 1 0.3468 0.0611 0.1295 1\n O O56 1 0.7192 0.0244 0.5028 1\n O O57 1 0.0244 0.7192 0.4972 1\n O O58 1 0.2192 0.5244 0.9972 1\n O O59 1 0.5244 0.2192 0.0028 1\n O O60 1 0.0463 0.3344 0.4143 1\n O O61 1 0.3344 0.0463 0.5857 1\n O O62 1 0.5463 0.8344 0.0857 1\n O O63 1 0.8344 0.5463 0.9143 1\n O O64 1 0.0828 0.3352 0.6007 1\n O O65 1 0.3352 0.0828 0.3993 1\n O O66 1 0.5828 0.8352 0.8993 1\n O O67 1 0.8352 0.5828 0.1007 1\n O O68 1 0.2229 0.5497 0.5023 1\n O O69 1 0.5497 0.2229 0.4977 1\n O O70 1 0.7229 0.0497 0.9977 1\n O O71 1 0.0497 0.7229 0.0023 1\n", "output": "data_image0\n_chemical_formula_structural Hg16H4N12O40\n_chemical_formula_sum \"Hg16 H4 N12 O40\"\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4652 0.5270 0.5961 1.0000\n Hg Hg2 1.0000 0.1562 0.8853 0.1904 1.0000\n Hg Hg3 1.0000 0.9652 0.0270 0.9039 1.0000\n Hg Hg4 1.0000 0.2034 0.6771 0.6513 1.0000\n Hg Hg5 1.0000 0.4629 0.5571 0.9256 1.0000\n Hg Hg6 1.0000 0.5571 0.4629 0.0744 1.0000\n Hg Hg7 1.0000 0.9629 0.0571 0.5744 1.0000\n Hg Hg8 1.0000 0.0883 0.4478 0.3709 1.0000\n Hg Hg9 1.0000 0.3091 0.7119 0.7078 1.0000\n Hg Hg10 1.0000 0.7119 0.3091 0.2922 1.0000\n Hg Hg11 1.0000 0.8091 0.2119 0.7922 1.0000\n Hg Hg12 1.0000 0.2119 0.8091 0.2078 1.0000\n Hg Hg13 1.0000 0.1100 0.7474 0.7515 1.0000\n Hg Hg14 1.0000 0.7474 0.1100 0.2485 1.0000\n Hg Hg15 1.0000 0.6100 0.2474 0.7485 1.0000\n Hg Hg16 1.0000 0.2474 0.6100 0.2515 1.0000\n H H1 1.0000 0.7623 0.9498 0.7475 1.0000\n H H2 1.0000 0.9498 0.7623 0.2525 1.0000\n H H3 1.0000 0.2623 0.4498 0.7525 1.0000\n H H4 1.0000 0.3889 0.1671 0.2420 1.0000\n N N1 1.0000 0.8130 0.6935 0.7206 1.0000\n N N2 1.0000 0.6935 0.8130 0.2794 1.0000\n N N3 1.0000 0.3130 0.1935 0.7794 1.0000\n N N4 1.0000 0.0848 0.1430 0.2851 1.0000\n N N5 1.0000 0.5837 0.9280 0.5390 1.0000\n N N6 1.0000 0.9280 0.5837 0.4610 1.0000\n N N7 1.0000 0.0837 0.4280 0.9610 1.0000\n N N8 1.0000 0.4280 0.0837 0.0390 1.0000\n N N9 1.0000 0.1159 0.4061 0.5043 1.0000\n N N10 1.0000 0.4061 0.1159 0.4957 1.0000\n N N11 1.0000 0.6159 0.9061 0.9957 1.0000\n N N12 1.0000 0.9061 0.6159 0.0043 1.0000\n O O1 1.0000 0.3664 0.5482 0.7491 1.0000\n O O2 1.0000 0.3628 0.0764 0.2807 1.0000\n O O3 1.0000 0.8664 0.0482 0.7509 1.0000\n O O4 1.0000 0.2727 0.6536 0.4821 1.0000\n O O5 1.0000 0.2158 0.2118 0.7655 1.0000\n O O6 1.0000 0.2118 0.2158 0.2345 1.0000\n O O7 1.0000 0.7158 0.7118 0.7345 1.0000\n O O8 1.0000 0.7118 0.7158 0.2655 1.0000\n O O9 1.0000 0.9516 0.8049 0.7561 1.0000\n O O10 1.0000 0.8049 0.9516 0.2439 1.0000\n O O11 1.0000 0.4516 0.3049 0.7439 1.0000\n O O12 1.0000 0.0164 0.0005 0.3103 1.0000\n O O13 1.0000 0.7829 0.5787 0.6749 1.0000\n O O14 1.0000 0.5787 0.7829 0.3251 1.0000\n O O15 1.0000 0.2829 0.0787 0.8251 1.0000\n O O16 1.0000 0.0261 0.2006 0.3118 1.0000\n O O17 1.0000 0.4750 0.9090 0.4928 1.0000\n O O18 1.0000 0.9090 0.4750 0.5072 1.0000\n O O19 1.0000 0.9750 0.4090 0.0072 1.0000\n O O20 1.0000 0.4090 0.9750 0.9928 1.0000\n O O21 1.0000 0.5611 0.8468 0.6295 1.0000\n O O22 1.0000 0.8468 0.5611 0.3705 1.0000\n O O23 1.0000 0.0611 0.3468 0.8705 1.0000\n O O24 1.0000 0.5767 0.4206 0.2617 1.0000\n O O25 1.0000 0.7192 0.0244 0.5028 1.0000\n O O26 1.0000 0.0244 0.7192 0.4972 1.0000\n O O27 1.0000 0.2192 0.5244 0.9972 1.0000\n O O28 1.0000 0.5244 0.2192 0.0028 1.0000\n O O29 1.0000 0.0463 0.3344 0.4143 1.0000\n O O30 1.0000 0.3344 0.0463 0.5857 1.0000\n O O31 1.0000 0.5463 0.8344 0.0857 1.0000\n O O32 1.0000 0.8344 0.5463 0.9143 1.0000\n O O33 1.0000 0.0828 0.3352 0.6007 1.0000\n O O34 1.0000 0.4184 0.2129 0.0415 1.0000\n O O35 1.0000 0.5828 0.8352 0.8993 1.0000\n O O36 1.0000 0.8352 0.5828 0.1007 1.0000\n O O37 1.0000 0.2229 0.5497 0.5023 1.0000\n O O38 1.0000 0.5497 0.2229 0.4977 1.0000\n O O39 1.0000 0.7229 0.0497 0.9977 1.0000\n O O40 1.0000 0.0497 0.7229 0.0023 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bc2078f6-bea9-4d85-8bec-7f545dc85021", "mp_id": "mp-726672", "action_prompt": "Rotate all surrounding atoms within 2.7367 angstrom of the center atom at index 20 by 106.1438 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2SnCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnCl4O\n_chemical_formula_sum 'K8 Sn4 Cl16 O4'\n_cell_volume 883.9087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8914 0.0277 0.6582 1\n K K1 1 0.6086 0.4723 0.1582 1\n K K2 1 0.1086 0.5277 0.3418 1\n K K3 1 0.3914 0.9723 0.8418 1\n K K4 1 0.1086 0.9723 0.3418 1\n K K5 1 0.3914 0.5277 0.8418 1\n K K6 1 0.8914 0.4723 0.6582 1\n K K7 1 0.6086 0.0277 0.1582 1\n Sn Sn8 1 0.4726 0.7500 0.4675 1\n Sn Sn9 1 0.0274 0.7500 0.9675 1\n Sn Sn10 1 0.5274 0.2500 0.5325 1\n Sn Sn11 1 0.9726 0.2500 0.0325 1\n Cl Cl12 1 0.5794 0.7500 0.6612 1\n Cl Cl13 1 0.9206 0.7500 0.1612 1\n Cl Cl14 1 0.4206 0.2500 0.3388 1\n Cl Cl15 1 0.0794 0.2500 0.8388 1\n Cl Cl16 1 0.6890 0.5618 0.4317 1\n Cl Cl17 1 0.8110 0.9382 0.9317 1\n Cl Cl18 1 0.3110 0.0618 0.5683 1\n Cl Cl19 1 0.1890 0.4382 0.0683 1\n Cl Cl20 1 0.3110 0.4382 0.5683 1\n Cl Cl21 1 0.1890 0.0618 0.0683 1\n Cl Cl22 1 0.6890 0.9382 0.4317 1\n Cl Cl23 1 0.8110 0.5618 0.9317 1\n Cl Cl24 1 0.5803 0.2500 0.7427 1\n Cl Cl25 1 0.9197 0.2500 0.2427 1\n Cl Cl26 1 0.4197 0.7500 0.2573 1\n Cl Cl27 1 0.0803 0.7500 0.7573 1\n O O28 1 0.7839 0.2500 0.5238 1\n O O29 1 0.7161 0.2500 0.0238 1\n O O30 1 0.2161 0.7500 0.4762 1\n O O31 1 0.2839 0.7500 0.9762 1\n", "output": "data_image0\n_chemical_formula_structural K8Sn4Cl16O4\n_chemical_formula_sum \"K8 Sn4 Cl16 O4\"\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8914 0.0277 0.6582 1.0000\n K K2 1.0000 0.6086 0.4723 0.1582 1.0000\n K K3 1.0000 0.1086 0.5277 0.3418 1.0000\n K K4 1.0000 0.3914 0.9723 0.8418 1.0000\n K K5 1.0000 0.1086 0.9723 0.3418 1.0000\n K K6 1.0000 0.3914 0.5277 0.8418 1.0000\n K K7 1.0000 0.8914 0.4723 0.6582 1.0000\n K K8 1.0000 0.6086 0.0277 0.1582 1.0000\n Sn Sn1 1.0000 0.4726 0.7500 0.4675 1.0000\n Sn Sn2 1.0000 0.0274 0.7500 0.9675 1.0000\n Sn Sn3 1.0000 0.5274 0.4456 0.7168 1.0000\n Sn Sn4 1.0000 0.9726 0.2500 0.0325 1.0000\n Cl Cl1 1.0000 0.5794 0.7500 0.6612 1.0000\n Cl Cl2 1.0000 0.9206 0.7500 0.1612 1.0000\n Cl Cl3 1.0000 0.4206 0.2500 0.3388 1.0000\n Cl Cl4 1.0000 0.0794 0.2500 0.8388 1.0000\n Cl Cl5 1.0000 0.6890 0.5618 0.4317 1.0000\n Cl Cl6 1.0000 0.8110 0.9382 0.9317 1.0000\n Cl Cl7 1.0000 0.3110 0.0618 0.5683 1.0000\n Cl Cl8 1.0000 0.1890 0.4382 0.0683 1.0000\n Cl Cl9 1.0000 0.3110 0.4382 0.5683 1.0000\n Cl Cl10 1.0000 0.1890 0.0618 0.0683 1.0000\n Cl Cl11 1.0000 0.6890 0.9382 0.4317 1.0000\n Cl Cl12 1.0000 0.8110 0.5618 0.9317 1.0000\n Cl Cl13 1.0000 0.5803 0.2500 0.7427 1.0000\n Cl Cl14 1.0000 0.9197 0.2500 0.2427 1.0000\n Cl Cl15 1.0000 0.4197 0.7500 0.2573 1.0000\n Cl Cl16 1.0000 0.0803 0.7500 0.7573 1.0000\n O O1 1.0000 0.7839 0.2500 0.5238 1.0000\n O O2 1.0000 0.7161 0.2500 0.0238 1.0000\n O O3 1.0000 0.2161 0.7500 0.4762 1.0000\n O O4 1.0000 0.2839 0.7500 0.9762 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "77b4b2d8-687f-4c14-afc2-f7b3aa87eb6d", "mp_id": "mp-7281", "action_prompt": "Rotate all surrounding atoms within 3.5643 angstrom of the center atom at index 8 by 264.2874 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni2\n_chemical_formula_sum 'Dy6 Ni4'\n_cell_volume 221.1171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1447 0.2894 0.3638 1\n Dy Dy1 1 0.8553 0.7106 0.6362 1\n Dy Dy2 1 0.5972 0.1943 0.6740 1\n Dy Dy3 1 0.4028 0.8057 0.3260 1\n Dy Dy4 1 0.8688 0.7376 0.0019 1\n Dy Dy5 1 0.1312 0.2624 0.9981 1\n Ni Ni6 1 0.2567 0.5134 0.7750 1\n Ni Ni7 1 0.7433 0.4866 0.2250 1\n Ni Ni8 1 0.4654 0.9308 0.8567 1\n Ni Ni9 1 0.5346 0.0692 0.1433 1\n", "output": "data_image0\n_chemical_formula_structural Dy6Ni4\n_chemical_formula_sum \"Dy6 Ni4\"\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1447 0.2894 0.3638 1.0000\n Dy Dy2 1.0000 0.7671 0.1365 0.6362 1.0000\n Dy Dy3 1.0000 0.7576 0.2034 0.6740 1.0000\n Dy Dy4 1.0000 0.4028 0.8057 0.3260 1.0000\n Dy Dy5 1.0000 0.1591 0.8731 0.0019 1.0000\n Dy Dy6 1.0000 0.8290 0.0554 0.9981 1.0000\n Ni Ni1 1.0000 0.1675 0.9388 0.7750 1.0000\n Ni Ni2 1.0000 0.7433 0.4866 0.2250 1.0000\n Ni Ni3 1.0000 0.4654 0.9308 0.8567 1.0000\n Ni Ni4 1.0000 0.5227 0.9978 0.1433 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1e755497-19bd-4202-b2ea-0849195a862d", "mp_id": "mp-728374", "action_prompt": "Rotate all surrounding atoms within 2.9423 angstrom of the center atom at index 2 by 85.4893 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MnH5SO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnH5SO7\n_chemical_formula_sum 'Mn4 H20 S4 O28'\n_cell_volume 560.3571\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.0000 1\n H H4 1 0.2500 0.2554 0.4732 1\n H H5 1 0.2500 0.2554 0.9732 1\n H H6 1 0.7500 0.7446 0.5268 1\n H H7 1 0.7500 0.7446 0.0268 1\n H H8 1 0.3580 0.7510 0.7537 1\n H H9 1 0.1420 0.7510 0.2537 1\n H H10 1 0.6420 0.2490 0.2463 1\n H H11 1 0.8580 0.2490 0.7463 1\n H H12 1 0.5729 0.7320 0.7611 1\n H H13 1 0.9271 0.7320 0.2611 1\n H H14 1 0.4271 0.2680 0.2389 1\n H H15 1 0.0729 0.2680 0.7389 1\n H H16 1 0.9593 0.7289 0.7603 1\n H H17 1 0.5407 0.7289 0.2603 1\n H H18 1 0.0407 0.2711 0.2397 1\n H H19 1 0.4593 0.2711 0.7397 1\n H H20 1 0.0078 0.9574 0.7374 1\n H H21 1 0.4922 0.9574 0.2374 1\n H H22 1 0.9922 0.0426 0.2626 1\n H H23 1 0.5078 0.0426 0.7626 1\n S S24 1 0.2540 0.6128 0.5210 1\n S S25 1 0.2460 0.6128 0.0210 1\n S S26 1 0.7460 0.3872 0.4790 1\n S S27 1 0.7540 0.3872 0.9790 1\n O O28 1 0.4174 0.7618 0.4812 1\n O O29 1 0.0826 0.7618 0.9812 1\n O O30 1 0.5826 0.2382 0.5188 1\n O O31 1 0.9174 0.2382 0.0188 1\n O O32 1 0.0825 0.7438 0.5008 1\n O O33 1 0.4175 0.7438 0.0008 1\n O O34 1 0.9175 0.2562 0.4992 1\n O O35 1 0.5825 0.2562 0.9992 1\n O O36 1 0.2455 0.5232 0.4367 1\n O O37 1 0.2545 0.5232 0.9367 1\n O O38 1 0.7545 0.4768 0.5633 1\n O O39 1 0.7455 0.4768 0.0633 1\n O O40 1 0.2692 0.4561 0.6537 1\n O O41 1 0.2308 0.4561 0.1537 1\n O O42 1 0.7308 0.5439 0.3463 1\n O O43 1 0.7692 0.5439 0.8463 1\n O O44 1 0.2509 0.1105 0.4821 1\n O O45 1 0.2491 0.1105 0.9821 1\n O O46 1 0.7491 0.8895 0.5179 1\n O O47 1 0.7509 0.8895 0.0179 1\n O O48 1 0.4711 0.8323 0.7172 1\n O O49 1 0.0289 0.8323 0.2172 1\n O O50 1 0.5289 0.1677 0.2828 1\n O O51 1 0.9711 0.1677 0.7828 1\n O O52 1 0.0329 0.8559 0.7064 1\n O O53 1 0.4671 0.8559 0.2064 1\n O O54 1 0.9671 0.1441 0.2936 1\n O O55 1 0.5329 0.1441 0.7936 1\n", "output": "data_image0\n_chemical_formula_structural Mn4H20S4O28\n_chemical_formula_sum \"Mn4 H20 S4 O28\"\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.5000 0.0000 0.0000 1.0000\n H H1 1.0000 0.0589 0.0977 0.6675 1.0000\n H H2 1.0000 0.2500 0.2554 0.9732 1.0000\n H H3 1.0000 0.0198 0.3518 0.0109 1.0000\n H H4 1.0000 0.7500 0.7446 0.0268 1.0000\n H H5 1.0000 0.3580 0.7510 0.7537 1.0000\n H H6 1.0000 0.1420 0.7510 0.2537 1.0000\n H H7 1.0000 0.6420 0.2490 0.2463 1.0000\n H H8 1.0000 0.8580 0.2490 0.7463 1.0000\n H H9 1.0000 0.5729 0.7320 0.7611 1.0000\n H H10 1.0000 0.9271 0.7320 0.2611 1.0000\n H H11 1.0000 0.4271 0.2680 0.2389 1.0000\n H H12 1.0000 0.0729 0.2680 0.7389 1.0000\n H H13 1.0000 0.6941 0.3954 0.1712 1.0000\n H H14 1.0000 0.5407 0.7289 0.2603 1.0000\n H H15 1.0000 0.3845 0.0541 0.5071 1.0000\n H H16 1.0000 0.4593 0.2711 0.7397 1.0000\n H H17 1.0000 0.6528 0.1306 0.5239 1.0000\n H H18 1.0000 0.4922 0.9574 0.2374 1.0000\n H H19 1.0000 0.4258 0.3189 0.1544 1.0000\n H H20 1.0000 0.5078 0.0426 0.7626 1.0000\n S S1 1.0000 0.2540 0.6128 0.5210 1.0000\n S S2 1.0000 0.2460 0.6128 0.0210 1.0000\n S S3 1.0000 0.7460 0.3872 0.4790 1.0000\n S S4 1.0000 0.7540 0.3872 0.9790 1.0000\n O O1 1.0000 0.4174 0.7618 0.4812 1.0000\n O O2 1.0000 0.0826 0.7618 0.9812 1.0000\n O O3 1.0000 0.5826 0.2382 0.5188 1.0000\n O O4 1.0000 0.9174 0.2382 0.0188 1.0000\n O O5 1.0000 0.0054 0.6990 0.5560 1.0000\n O O6 1.0000 0.4175 0.7438 0.0008 1.0000\n O O7 1.0000 0.0733 0.7505 0.1223 1.0000\n O O8 1.0000 0.5825 0.2562 0.9992 1.0000\n O O9 1.0000 0.2455 0.5232 0.4367 1.0000\n O O10 1.0000 0.2545 0.5232 0.9367 1.0000\n O O11 1.0000 0.7545 0.4768 0.5633 1.0000\n O O12 1.0000 0.7455 0.4768 0.0633 1.0000\n O O13 1.0000 0.2692 0.4561 0.6537 1.0000\n O O14 1.0000 0.2308 0.4561 0.1537 1.0000\n O O15 1.0000 0.7308 0.5439 0.3463 1.0000\n O O16 1.0000 0.7692 0.5439 0.8463 1.0000\n O O17 1.0000 0.0460 0.9589 0.6688 1.0000\n O O18 1.0000 0.2491 0.1105 0.9821 1.0000\n O O19 1.0000 0.0327 0.4906 0.0095 1.0000\n O O20 1.0000 0.7509 0.8895 0.0179 1.0000\n O O21 1.0000 0.4711 0.8323 0.7172 1.0000\n O O22 1.0000 0.0289 0.8323 0.2172 1.0000\n O O23 1.0000 0.5289 0.1677 0.2828 1.0000\n O O24 1.0000 0.9711 0.1677 0.7828 1.0000\n O O25 1.0000 0.7002 0.9921 0.5386 1.0000\n O O26 1.0000 0.4671 0.8559 0.2064 1.0000\n O O27 1.0000 0.3784 0.4575 0.1398 1.0000\n O O28 1.0000 0.5329 0.1441 0.7936 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "570eae97-4cc9-43d4-810f-347bdcb46165", "mp_id": "mp-731813", "action_prompt": "Rotate all surrounding atoms within 3.2444 angstrom of the center atom at index 9 by 167.9004 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pb2Br5N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2Br5N\n_chemical_formula_sum 'Pb4 Br10 N2'\n_cell_volume 520.4563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.1714 0.6714 0.8428 1\n Pb Pb1 1 0.8286 0.3286 0.1572 1\n Pb Pb2 1 0.6714 0.8286 0.5000 1\n Pb Pb3 1 0.3286 0.1714 0.5000 1\n Br Br4 1 0.7728 0.2728 0.7815 1\n Br Br5 1 0.4913 0.9913 0.2185 1\n Br Br6 1 0.2728 0.4913 0.5000 1\n Br Br7 1 0.9913 0.7728 0.5000 1\n Br Br8 1 0.2272 0.7272 0.2185 1\n Br Br9 1 0.5087 0.0087 0.7815 1\n Br Br10 1 0.7272 0.5087 0.5000 1\n Br Br11 1 0.0087 0.2272 0.5000 1\n Br Br12 1 0.0000 0.0000 0.0000 1\n Br Br13 1 0.5000 0.5000 0.0000 1\n N N14 1 0.7500 0.7500 0.0000 1\n N N15 1 0.2500 0.2500 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Pb4Br10N2\n_chemical_formula_sum \"Pb4 Br10 N2\"\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.1714 0.6714 0.8428 1.0000\n Pb Pb2 1.0000 0.5903 0.5089 0.1879 1.0000\n Pb Pb3 1.0000 0.6714 0.8286 0.5000 1.0000\n Pb Pb4 1.0000 0.3286 0.1714 0.5000 1.0000\n Br Br1 1.0000 0.7728 0.2728 0.7815 1.0000\n Br Br2 1.0000 0.4913 0.9913 0.2185 1.0000\n Br Br3 1.0000 0.2728 0.4913 0.5000 1.0000\n Br Br4 1.0000 0.9913 0.7728 0.5000 1.0000\n Br Br5 1.0000 0.2272 0.7272 0.2185 1.0000\n Br Br6 1.0000 0.5087 0.0087 0.7815 1.0000\n Br Br7 1.0000 0.7272 0.5087 0.5000 1.0000\n Br Br8 1.0000 0.0087 0.2272 0.5000 1.0000\n Br Br9 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br10 1.0000 0.5000 0.5000 0.0000 1.0000\n N N1 1.0000 0.7500 0.7500 0.0000 1.0000\n N N2 1.0000 0.2500 0.2500 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e102d16b-6800-4774-8a9f-f6db8d384f36", "mp_id": "mp-732021", "action_prompt": "Rotate all surrounding atoms within 3.0482 angstrom of the center atom at index 43 by 80.6401 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_AsC6NF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsC6NF4\n_chemical_formula_sum 'As4 C24 N4 F16'\n_cell_volume 931.8865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.5831 0.0087 0.1619 1\n As As1 1 0.0831 0.4913 0.8381 1\n As As2 1 0.4169 0.9913 0.8381 1\n As As3 1 0.9169 0.5087 0.1619 1\n C C4 1 0.7699 0.9243 0.2723 1\n C C5 1 0.2699 0.5757 0.7277 1\n C C6 1 0.2301 0.0757 0.7277 1\n C C7 1 0.7301 0.4243 0.2723 1\n C C8 1 0.4610 0.0730 0.2816 1\n C C9 1 0.9610 0.4270 0.7184 1\n C C10 1 0.5390 0.9270 0.7184 1\n C C11 1 0.0390 0.5730 0.2816 1\n C C12 1 0.2645 0.2294 0.3413 1\n C C13 1 0.7645 0.2706 0.6587 1\n C C14 1 0.7355 0.7706 0.6587 1\n C C15 1 0.2355 0.7294 0.3413 1\n C C16 1 0.2559 0.3163 0.4098 1\n C C17 1 0.7559 0.1837 0.5902 1\n C C18 1 0.7441 0.6837 0.5902 1\n C C19 1 0.2441 0.8163 0.4098 1\n C C20 1 0.2314 0.1584 0.1592 1\n C C21 1 0.7314 0.3416 0.8408 1\n C C22 1 0.7686 0.8416 0.8408 1\n C C23 1 0.2686 0.6584 0.1592 1\n C C24 1 0.1409 0.1579 0.0681 1\n C C25 1 0.6409 0.3421 0.9319 1\n C C26 1 0.8591 0.8421 0.9319 1\n C C27 1 0.3591 0.6579 0.0681 1\n N N28 1 0.3127 0.1549 0.2606 1\n N N29 1 0.8127 0.3451 0.7394 1\n N N30 1 0.6873 0.8451 0.7394 1\n N N31 1 0.1873 0.6549 0.2606 1\n F F32 1 0.8547 0.0094 0.3327 1\n F F33 1 0.3547 0.4906 0.6673 1\n F F34 1 0.1453 0.9906 0.6673 1\n F F35 1 0.6453 0.5094 0.3327 1\n F F36 1 0.8937 0.8677 0.2094 1\n F F37 1 0.3937 0.6323 0.7906 1\n F F38 1 0.1063 0.1323 0.7906 1\n F F39 1 0.6063 0.3677 0.2094 1\n F F40 1 0.6964 0.8324 0.3457 1\n F F41 1 0.1964 0.6676 0.6543 1\n F F42 1 0.3036 0.1676 0.6543 1\n F F43 1 0.8036 0.3324 0.3457 1\n F F44 1 0.5079 0.0625 0.3897 1\n F F45 1 0.0079 0.4375 0.6103 1\n F F46 1 0.4921 0.9375 0.6103 1\n F F47 1 0.9921 0.5625 0.3897 1\n", "output": "data_image0\n_chemical_formula_structural As4C24N4F16\n_chemical_formula_sum \"As4 C24 N4 F16\"\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.5831 0.0087 0.1619 1.0000\n As As2 1.0000 0.0831 0.4913 0.8381 1.0000\n As As3 1.0000 0.4169 0.9913 0.8381 1.0000\n As As4 1.0000 0.6053 0.4570 0.1619 1.0000\n C C1 1.0000 0.7699 0.9243 0.2723 1.0000\n C C2 1.0000 0.2699 0.5757 0.7277 1.0000\n C C3 1.0000 0.2301 0.0757 0.7277 1.0000\n C C4 1.0000 0.6755 0.3016 0.2723 1.0000\n C C5 1.0000 0.4610 0.0730 0.2816 1.0000\n C C6 1.0000 0.9610 0.4270 0.7184 1.0000\n C C7 1.0000 0.5390 0.9270 0.7184 1.0000\n C C8 1.0000 0.0390 0.5730 0.2816 1.0000\n C C9 1.0000 0.2645 0.2294 0.3413 1.0000\n C C10 1.0000 0.7645 0.2706 0.6587 1.0000\n C C11 1.0000 0.7355 0.7706 0.6587 1.0000\n C C12 1.0000 0.2355 0.7294 0.3413 1.0000\n C C13 1.0000 0.2559 0.3163 0.4098 1.0000\n C C14 1.0000 0.7559 0.1837 0.5902 1.0000\n C C15 1.0000 0.7441 0.6837 0.5902 1.0000\n C C16 1.0000 0.2441 0.8163 0.4098 1.0000\n C C17 1.0000 0.2314 0.1584 0.1592 1.0000\n C C18 1.0000 0.7314 0.3416 0.8408 1.0000\n C C19 1.0000 0.7686 0.8416 0.8408 1.0000\n C C20 1.0000 0.2686 0.6584 0.1592 1.0000\n C C21 1.0000 0.1409 0.1579 0.0681 1.0000\n C C22 1.0000 0.6409 0.3421 0.9319 1.0000\n C C23 1.0000 0.8591 0.8421 0.9319 1.0000\n C C24 1.0000 0.3591 0.6579 0.0681 1.0000\n N N1 1.0000 0.3127 0.1549 0.2606 1.0000\n N N2 1.0000 0.8127 0.3451 0.7394 1.0000\n N N3 1.0000 0.6873 0.8451 0.7394 1.0000\n N N4 1.0000 0.1873 0.6549 0.2606 1.0000\n F F1 1.0000 0.8547 0.0094 0.3327 1.0000\n F F2 1.0000 0.3547 0.4906 0.6673 1.0000\n F F3 1.0000 0.1453 0.9906 0.6673 1.0000\n F F4 1.0000 0.5360 0.2503 0.3327 1.0000\n F F5 1.0000 0.8937 0.8677 0.2094 1.0000\n F F6 1.0000 0.3937 0.6323 0.7906 1.0000\n F F7 1.0000 0.1063 0.1323 0.7906 1.0000\n F F8 1.0000 0.7422 0.2102 0.2094 1.0000\n F F9 1.0000 0.6964 0.8324 0.3457 1.0000\n F F10 1.0000 0.1964 0.6676 0.6543 1.0000\n F F11 1.0000 0.3036 0.1676 0.6543 1.0000\n F F12 1.0000 0.8036 0.3324 0.3457 1.0000\n F F13 1.0000 0.5079 0.0625 0.3897 1.0000\n F F14 1.0000 0.0079 0.4375 0.6103 1.0000\n F F15 1.0000 0.4921 0.9375 0.6103 1.0000\n F F16 1.0000 0.5114 0.4994 0.3897 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5e6b898e-dd60-402c-9487-05a87c185bb2", "mp_id": "mp-734013", "action_prompt": "Rotate all surrounding atoms within 2.6610 angstrom of the center atom at index 1 by 78.7858 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaBrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBrO2\n_chemical_formula_sum 'Na4 Br4 O8'\n_cell_volume 343.5956\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6750 0.0638 0.9700 1\n Na Na1 1 0.1750 0.9362 0.5300 1\n Na Na2 1 0.3250 0.9362 0.0300 1\n Na Na3 1 0.8250 0.0638 0.4700 1\n Br Br4 1 0.4921 0.5703 0.7421 1\n Br Br5 1 0.9921 0.4297 0.7579 1\n Br Br6 1 0.5079 0.4297 0.2579 1\n Br Br7 1 0.0079 0.5703 0.2421 1\n O O8 1 0.8369 0.2408 0.7236 1\n O O9 1 0.3369 0.7592 0.7764 1\n O O10 1 0.1631 0.7592 0.2764 1\n O O11 1 0.6631 0.2408 0.2236 1\n O O12 1 0.9357 0.7365 0.6847 1\n O O13 1 0.4357 0.2635 0.8153 1\n O O14 1 0.0643 0.2635 0.3153 1\n O O15 1 0.5643 0.7365 0.1847 1\n", "output": "data_image0\n_chemical_formula_structural Na4Br4O8\n_chemical_formula_sum \"Na4 Br4 O8\"\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6750 0.0638 0.9700 1.0000\n Na Na2 1.0000 0.1750 0.9362 0.5300 1.0000\n Na Na3 1.0000 0.3250 0.9362 0.0300 1.0000\n Na Na4 1.0000 0.8250 0.0638 0.4700 1.0000\n Br Br1 1.0000 0.4921 0.5703 0.7421 1.0000\n Br Br2 1.0000 0.9921 0.4297 0.7579 1.0000\n Br Br3 1.0000 0.5079 0.4297 0.2579 1.0000\n Br Br4 1.0000 0.0079 0.5703 0.2421 1.0000\n O O1 1.0000 0.8369 0.2408 0.7236 1.0000\n O O2 1.0000 0.3369 0.1813 0.6480 1.0000\n O O3 1.0000 0.1631 0.5152 0.6884 1.0000\n O O4 1.0000 0.6631 0.2408 0.2236 1.0000\n O O5 1.0000 0.9357 0.0484 0.6731 1.0000\n O O6 1.0000 0.4357 0.2635 0.8153 1.0000\n O O7 1.0000 0.0643 0.3342 0.0716 1.0000\n O O8 1.0000 0.5643 0.7365 0.1847 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2296b8f2-d684-4a11-9969-5ff77e7eb13d", "mp_id": "mp-738609", "action_prompt": "Rotate all surrounding atoms within 2.3318 angstrom of the center atom at index 34 by 221.8235 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiH20C8BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiH20C8BrO4\n_chemical_formula_sum 'Li2 H40 C16 Br2 O8'\n_cell_volume 670.4269\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0614 0.9386 0.7500 1\n Li Li1 1 0.9386 0.0614 0.2500 1\n H H2 1 0.1524 0.7024 0.4751 1\n H H3 1 0.2976 0.8476 0.0249 1\n H H4 1 0.8476 0.2976 0.5249 1\n H H5 1 0.7024 0.1524 0.9751 1\n H H6 1 0.2478 0.5500 0.5948 1\n H H7 1 0.4500 0.7522 0.9052 1\n H H8 1 0.7522 0.4500 0.4052 1\n H H9 1 0.5500 0.2478 0.0948 1\n H H10 1 0.4378 0.8847 0.5974 1\n H H11 1 0.1153 0.5622 0.9026 1\n H H12 1 0.5622 0.1153 0.4026 1\n H H13 1 0.8847 0.4378 0.0974 1\n H H14 1 0.4959 0.6342 0.6081 1\n H H15 1 0.3658 0.5041 0.8919 1\n H H16 1 0.5041 0.3658 0.3919 1\n H H17 1 0.6342 0.4959 0.1081 1\n H H18 1 0.4262 0.7712 0.4801 1\n H H19 1 0.2288 0.5738 0.0199 1\n H H20 1 0.5738 0.2288 0.5199 1\n H H21 1 0.7712 0.4262 0.9801 1\n H H22 1 0.9012 0.6421 0.5895 1\n H H23 1 0.3579 0.0988 0.9105 1\n H H24 1 0.0988 0.3579 0.4105 1\n H H25 1 0.6421 0.9012 0.0895 1\n H H26 1 0.8412 0.8935 0.5777 1\n H H27 1 0.1065 0.1588 0.9223 1\n H H28 1 0.1588 0.1065 0.4223 1\n H H29 1 0.8935 0.8412 0.0777 1\n H H30 1 0.7723 0.7804 0.8668 1\n H H31 1 0.2196 0.2277 0.6332 1\n H H32 1 0.2277 0.2196 0.1332 1\n H H33 1 0.7804 0.7723 0.3668 1\n H H34 1 0.6451 0.9174 0.7510 1\n H H35 1 0.0826 0.3549 0.7490 1\n H H36 1 0.3549 0.0826 0.2490 1\n H H37 1 0.9174 0.6451 0.2510 1\n H H38 1 0.7328 0.6583 0.7633 1\n H H39 1 0.3417 0.2672 0.7367 1\n H H40 1 0.2672 0.3417 0.2367 1\n H H41 1 0.6583 0.7328 0.2633 1\n C C42 1 0.1466 0.6971 0.5649 1\n C C43 1 0.3029 0.8534 0.9351 1\n C C44 1 0.8534 0.3029 0.4351 1\n C C45 1 0.6971 0.1466 0.0649 1\n C C46 1 0.4031 0.7764 0.5691 1\n C C47 1 0.2236 0.5969 0.9309 1\n C C48 1 0.5969 0.2236 0.4309 1\n C C49 1 0.7764 0.4031 0.0691 1\n C C50 1 0.9445 0.7499 0.6109 1\n C C51 1 0.2501 0.0555 0.8891 1\n C C52 1 0.0555 0.2501 0.3891 1\n C C53 1 0.7499 0.9445 0.1109 1\n C C54 1 0.7616 0.7784 0.7791 1\n C C55 1 0.2216 0.2384 0.7209 1\n C C56 1 0.2384 0.2216 0.2209 1\n C C57 1 0.7784 0.7616 0.2791 1\n Br Br58 1 0.7392 0.2608 0.7500 1\n Br Br59 1 0.2608 0.7392 0.2500 1\n O O60 1 0.2037 0.8320 0.6004 1\n O O61 1 0.1680 0.7963 0.8996 1\n O O62 1 0.7963 0.1680 0.3996 1\n O O63 1 0.8320 0.2037 0.1004 1\n O O64 1 0.9433 0.7511 0.7268 1\n O O65 1 0.2489 0.0567 0.7732 1\n O O66 1 0.0567 0.2489 0.2732 1\n O O67 1 0.7511 0.9433 0.2268 1\n", "output": "data_image0\n_chemical_formula_structural Li2H40C16Br2O8\n_chemical_formula_sum \"Li2 H40 C16 Br2 O8\"\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0614 0.9386 0.7500 1.0000\n Li Li2 1.0000 0.9386 0.0614 0.2500 1.0000\n H H1 1.0000 0.1524 0.7024 0.4751 1.0000\n H H2 1.0000 0.2976 0.8476 0.0249 1.0000\n H H3 1.0000 0.8476 0.2976 0.5249 1.0000\n H H4 1.0000 0.7024 0.1524 0.9751 1.0000\n H H5 1.0000 0.2478 0.5500 0.5948 1.0000\n H H6 1.0000 0.4500 0.7522 0.9052 1.0000\n H H7 1.0000 0.7522 0.4500 0.4052 1.0000\n H H8 1.0000 0.5500 0.2478 0.0948 1.0000\n H H9 1.0000 0.4378 0.8847 0.5974 1.0000\n H H10 1.0000 0.1153 0.5622 0.9026 1.0000\n H H11 1.0000 0.5622 0.1153 0.4026 1.0000\n H H12 1.0000 0.8847 0.4378 0.0974 1.0000\n H H13 1.0000 0.4959 0.6342 0.6081 1.0000\n H H14 1.0000 0.3658 0.5041 0.8919 1.0000\n H H15 1.0000 0.5041 0.3658 0.3919 1.0000\n H H16 1.0000 0.6342 0.4959 0.1081 1.0000\n H H17 1.0000 0.4262 0.7712 0.4801 1.0000\n H H18 1.0000 0.2288 0.5738 0.0199 1.0000\n H H19 1.0000 0.5738 0.2288 0.5199 1.0000\n H H20 1.0000 0.7712 0.4262 0.9801 1.0000\n H H21 1.0000 0.9012 0.6421 0.5895 1.0000\n H H22 1.0000 0.3579 0.0988 0.9105 1.0000\n H H23 1.0000 0.0988 0.3579 0.4105 1.0000\n H H24 1.0000 0.6421 0.9012 0.0895 1.0000\n H H25 1.0000 0.8412 0.8935 0.5777 1.0000\n H H26 1.0000 0.1065 0.1588 0.9223 1.0000\n H H27 1.0000 0.1588 0.1065 0.4223 1.0000\n H H28 1.0000 0.8935 0.8412 0.0777 1.0000\n H H29 1.0000 0.7760 0.8049 0.6301 1.0000\n H H30 1.0000 0.2196 0.2277 0.6332 1.0000\n H H31 1.0000 0.2277 0.2196 0.1332 1.0000\n H H32 1.0000 0.7804 0.7723 0.3668 1.0000\n H H33 1.0000 0.6451 0.9174 0.7510 1.0000\n H H34 1.0000 0.0826 0.3549 0.7490 1.0000\n H H35 1.0000 0.3549 0.0826 0.2490 1.0000\n H H36 1.0000 0.9174 0.6451 0.2510 1.0000\n H H37 1.0000 0.7995 0.6592 0.7547 1.0000\n H H38 1.0000 0.3417 0.2672 0.7367 1.0000\n H H39 1.0000 0.2672 0.3417 0.2367 1.0000\n H H40 1.0000 0.6583 0.7328 0.2633 1.0000\n C C1 1.0000 0.1466 0.6971 0.5649 1.0000\n C C2 1.0000 0.3029 0.8534 0.9351 1.0000\n C C3 1.0000 0.8534 0.3029 0.4351 1.0000\n C C4 1.0000 0.6971 0.1466 0.0649 1.0000\n C C5 1.0000 0.4031 0.7764 0.5691 1.0000\n C C6 1.0000 0.2236 0.5969 0.9309 1.0000\n C C7 1.0000 0.5969 0.2236 0.4309 1.0000\n C C8 1.0000 0.7764 0.4031 0.0691 1.0000\n C C9 1.0000 0.9445 0.7499 0.6109 1.0000\n C C10 1.0000 0.2501 0.0555 0.8891 1.0000\n C C11 1.0000 0.0555 0.2501 0.3891 1.0000\n C C12 1.0000 0.7499 0.9445 0.1109 1.0000\n C C13 1.0000 0.7000 0.7859 0.7060 1.0000\n C C14 1.0000 0.2216 0.2384 0.7209 1.0000\n C C15 1.0000 0.2384 0.2216 0.2209 1.0000\n C C16 1.0000 0.7784 0.7616 0.2791 1.0000\n Br Br1 1.0000 0.7392 0.2608 0.7500 1.0000\n Br Br2 1.0000 0.2608 0.7392 0.2500 1.0000\n O O1 1.0000 0.2037 0.8320 0.6004 1.0000\n O O2 1.0000 0.1680 0.7963 0.8996 1.0000\n O O3 1.0000 0.7963 0.1680 0.3996 1.0000\n O O4 1.0000 0.8320 0.2037 0.1004 1.0000\n O O5 1.0000 0.5435 0.7563 0.6765 1.0000\n O O6 1.0000 0.2489 0.0567 0.7732 1.0000\n O O7 1.0000 0.0567 0.2489 0.2732 1.0000\n O O8 1.0000 0.7511 0.9433 0.2268 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7fdccf1e-1dcc-4416-af8b-a2825ca63ffb", "mp_id": "mp-752590", "action_prompt": "Rotate all surrounding atoms within 2.4610 angstrom of the center atom at index 9 by 135.2664 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2Fe2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Fe2O5\n_chemical_formula_sum 'Na4 Fe4 O10'\n_cell_volume 221.4600\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8713 0.3917 0.4765 1\n Na Na1 1 0.5848 0.1052 0.4765 1\n Na Na2 1 0.1287 0.6052 0.5204 1\n Na Na3 1 0.4152 0.8917 0.5204 1\n Fe Fe4 1 0.0000 0.9910 0.9910 1\n Fe Fe5 1 0.8203 0.7889 0.1093 1\n Fe Fe6 1 0.5000 0.4910 0.9910 1\n Fe Fe7 1 0.1797 0.2889 0.9686 1\n O O8 1 0.7609 0.2501 0.9922 1\n O O9 1 0.7579 0.7501 0.4892 1\n O O10 1 0.8811 0.1257 0.5068 1\n O O11 1 0.8103 0.8369 0.9255 1\n O O12 1 0.5886 0.6152 0.9255 1\n O O13 1 0.1897 0.1152 0.0267 1\n O O14 1 0.4114 0.3369 0.0267 1\n O O15 1 0.1189 0.6257 0.2447 1\n O O16 1 0.2421 0.7313 0.9922 1\n O O17 1 0.2391 0.2313 0.4892 1\n", "output": "data_image0\n_chemical_formula_structural Na4Fe4O10\n_chemical_formula_sum \"Na4 Fe4 O10\"\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8713 0.3917 0.4765 1.0000\n Na Na2 1.0000 0.5848 0.1052 0.4765 1.0000\n Na Na3 1.0000 0.1287 0.6052 0.5204 1.0000\n Na Na4 1.0000 0.4152 0.8917 0.5204 1.0000\n Fe Fe1 1.0000 0.4605 0.7875 0.1500 1.0000\n Fe Fe2 1.0000 0.8203 0.7889 0.1093 1.0000\n Fe Fe3 1.0000 0.7866 0.4585 0.7719 1.0000\n Fe Fe4 1.0000 0.1797 0.2889 0.9686 1.0000\n O O1 1.0000 0.7609 0.2501 0.9922 1.0000\n O O2 1.0000 0.7579 0.7501 0.4892 1.0000\n O O3 1.0000 0.8811 0.1257 0.5068 1.0000\n O O4 1.0000 0.8103 0.8369 0.9255 1.0000\n O O5 1.0000 0.5886 0.6152 0.9255 1.0000\n O O6 1.0000 0.1897 0.1152 0.0267 1.0000\n O O7 1.0000 0.4114 0.3369 0.0267 1.0000\n O O8 1.0000 0.1189 0.6257 0.2447 1.0000\n O O9 1.0000 0.2421 0.7313 0.9922 1.0000\n O O10 1.0000 0.2391 0.2313 0.4892 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3dbb66ce-f4f9-45ef-beb0-62fb3732688b", "mp_id": "mp-752623", "action_prompt": "Rotate all surrounding atoms within 2.7018 angstrom of the center atom at index 8 by 184.4543 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiCoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoSiO4\n_chemical_formula_sum 'Li6 Co6 Si6 O24'\n_cell_volume 591.8534\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9997 0.0003 0.1670 1\n Li Li1 1 0.4997 0.5003 0.1670 1\n Li Li2 1 0.0000 0.0001 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Li Li4 1 0.0003 0.0004 0.8330 1\n Li Li5 1 0.5003 0.5003 0.8330 1\n Co Co6 1 0.2498 0.7503 0.1667 1\n Co Co7 1 0.7502 0.7503 0.8333 1\n Co Co8 1 0.0000 0.5000 0.5000 1\n Co Co9 1 0.7498 0.2503 0.1667 1\n Co Co10 1 0.2502 0.2503 0.8333 1\n Co Co11 1 0.5000 0.0000 0.5000 1\n Si Si12 1 0.7509 0.2494 0.6668 1\n Si Si13 1 0.2509 0.7494 0.6667 1\n Si Si14 1 0.2491 0.2494 0.3333 1\n Si Si15 1 0.7491 0.7494 0.3333 1\n Si Si16 1 0.5000 0.0003 1.0000 1\n Si Si17 1 0.0000 0.5003 0.0000 1\n O O18 1 0.8093 0.4145 0.0857 1\n O O19 1 0.3093 0.9145 0.0857 1\n O O20 1 0.7847 0.3877 0.5811 1\n O O21 1 0.2847 0.8878 0.5811 1\n O O22 1 0.0267 0.1973 0.2468 1\n O O23 1 0.5267 0.6973 0.2469 1\n O O24 1 0.9733 0.1973 0.7532 1\n O O25 1 0.4733 0.6973 0.7532 1\n O O26 1 0.2153 0.3877 0.4189 1\n O O27 1 0.7153 0.8878 0.4189 1\n O O28 1 0.1907 0.4145 0.9143 1\n O O29 1 0.6907 0.9145 0.9143 1\n O O30 1 0.2825 0.1120 0.4197 1\n O O31 1 0.7825 0.6120 0.4197 1\n O O32 1 0.3103 0.0860 0.9141 1\n O O33 1 0.8103 0.5860 0.9141 1\n O O34 1 0.4738 0.3023 0.2479 1\n O O35 1 0.9738 0.8022 0.2479 1\n O O36 1 0.5262 0.3023 0.7521 1\n O O37 1 0.0262 0.8022 0.7521 1\n O O38 1 0.6897 0.0860 0.0859 1\n O O39 1 0.1897 0.5860 0.0859 1\n O O40 1 0.7175 0.1120 0.5803 1\n O O41 1 0.2175 0.6119 0.5803 1\n", "output": "data_image0\n_chemical_formula_structural Li6Co6Si6O24\n_chemical_formula_sum \"Li6 Co6 Si6 O24\"\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9997 0.0003 0.1670 1.0000\n Li Li2 1.0000 0.4997 0.5003 0.1670 1.0000\n Li Li3 1.0000 0.0000 0.0001 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li5 1.0000 0.0003 0.0004 0.8330 1.0000\n Li Li6 1.0000 0.5003 0.5003 0.8330 1.0000\n Co Co1 1.0000 0.2498 0.7503 0.1667 1.0000\n Co Co2 1.0000 0.7502 0.7503 0.8333 1.0000\n Co Co3 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.7498 0.2503 0.1667 1.0000\n Co Co5 1.0000 0.2502 0.2503 0.8333 1.0000\n Co Co6 1.0000 0.5000 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.7509 0.2494 0.6668 1.0000\n Si Si2 1.0000 0.2509 0.7494 0.6667 1.0000\n Si Si3 1.0000 0.2491 0.2494 0.3333 1.0000\n Si Si4 1.0000 0.7491 0.7494 0.3333 1.0000\n Si Si5 1.0000 0.5000 0.0003 1.0000 1.0000\n Si Si6 1.0000 0.0000 0.5003 0.0000 1.0000\n O O1 1.0000 0.8093 0.4145 0.0857 1.0000\n O O2 1.0000 0.3093 0.9145 0.0857 1.0000\n O O3 1.0000 0.7851 0.6195 0.4265 1.0000\n O O4 1.0000 0.2847 0.8878 0.5811 1.0000\n O O5 1.0000 0.0267 0.1973 0.2468 1.0000\n O O6 1.0000 0.5267 0.6973 0.2469 1.0000\n O O7 1.0000 0.9733 0.1973 0.7532 1.0000\n O O8 1.0000 0.4733 0.6973 0.7532 1.0000\n O O9 1.0000 0.2148 0.6046 0.5883 1.0000\n O O10 1.0000 0.7153 0.8878 0.4189 1.0000\n O O11 1.0000 0.1907 0.4145 0.9143 1.0000\n O O12 1.0000 0.6907 0.9145 0.9143 1.0000\n O O13 1.0000 0.2825 0.1120 0.4197 1.0000\n O O14 1.0000 0.7820 0.3811 0.5727 1.0000\n O O15 1.0000 0.3103 0.0860 0.9141 1.0000\n O O16 1.0000 0.8103 0.5860 0.9141 1.0000\n O O17 1.0000 0.4738 0.3023 0.2479 1.0000\n O O18 1.0000 0.9738 0.8022 0.2479 1.0000\n O O19 1.0000 0.5262 0.3023 0.7521 1.0000\n O O20 1.0000 0.0262 0.8022 0.7521 1.0000\n O O21 1.0000 0.6897 0.0860 0.0859 1.0000\n O O22 1.0000 0.1897 0.5860 0.0859 1.0000\n O O23 1.0000 0.7175 0.1120 0.5803 1.0000\n O O24 1.0000 0.2180 0.3958 0.4126 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "33b0b989-db9b-401e-9504-21ac2c725889", "mp_id": "mp-752859", "action_prompt": "Rotate all surrounding atoms within 3.0903 angstrom of the center atom at index 0 by 309.8451 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 285.4282\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5170 0.7381 0.8024 1\n Li Li1 1 0.0170 0.2619 0.1976 1\n Fe Fe2 1 0.1553 0.8058 0.6714 1\n Fe Fe3 1 0.6553 0.1942 0.3286 1\n P P4 1 0.8127 0.6087 0.5419 1\n P P5 1 0.2091 0.8192 0.0503 1\n P P6 1 0.7091 0.1808 0.9497 1\n P P7 1 0.3127 0.3913 0.4581 1\n O O8 1 0.6692 0.9647 0.8597 1\n O O9 1 0.3208 0.8962 0.8606 1\n O O10 1 0.9710 0.7487 0.5261 1\n O O11 1 0.6721 0.8057 0.5010 1\n O O12 1 0.3075 0.5761 0.5959 1\n O O13 1 0.5713 0.3174 0.0334 1\n O O14 1 0.8011 0.4277 0.7800 1\n O O15 1 0.3011 0.5723 0.2200 1\n O O16 1 0.0713 0.6826 0.9666 1\n O O17 1 0.8075 0.4239 0.4041 1\n O O18 1 0.1721 0.1943 0.4990 1\n O O19 1 0.4710 0.2513 0.4739 1\n O O20 1 0.8208 0.1038 0.1394 1\n O O21 1 0.1692 0.0353 0.1403 1\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O14\n_chemical_formula_sum \"Li2 Fe2 P4 O14\"\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5170 0.7381 0.8024 1.0000\n Li Li2 1.0000 0.0170 0.2619 0.1976 1.0000\n Fe Fe1 1.0000 0.1553 0.8058 0.6714 1.0000\n Fe Fe2 1.0000 0.6553 0.1942 0.3286 1.0000\n P P1 1.0000 0.8127 0.6087 0.5419 1.0000\n P P2 1.0000 0.2091 0.8192 0.0503 1.0000\n P P3 1.0000 0.7091 0.1808 0.9497 1.0000\n P P4 1.0000 0.3127 0.3913 0.4581 1.0000\n O O1 1.0000 0.5815 0.9062 0.9950 1.0000\n O O2 1.0000 0.3578 0.9921 0.6388 1.0000\n O O3 1.0000 0.9710 0.7487 0.5261 1.0000\n O O4 1.0000 0.7899 0.6902 0.7682 1.0000\n O O5 1.0000 0.5016 0.6368 0.4555 1.0000\n O O6 1.0000 0.9945 0.1740 0.3653 1.0000\n O O7 1.0000 0.7119 0.2985 0.0790 1.0000\n O O8 1.0000 0.3011 0.5723 0.2200 1.0000\n O O9 1.0000 0.0713 0.6826 0.9666 1.0000\n O O10 1.0000 0.8075 0.4239 0.4041 1.0000\n O O11 1.0000 0.1721 0.1943 0.4990 1.0000\n O O12 1.0000 0.6766 0.2207 0.5448 1.0000\n O O13 1.0000 0.8208 0.1038 0.1394 1.0000\n O O14 1.0000 0.1692 0.0353 0.1403 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5c8dd223-3848-466f-bc14-672270b7bf28", "mp_id": "mp-752896", "action_prompt": "Rotate all surrounding atoms within 3.4570 angstrom of the center atom at index 15 by 252.1601 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe2C2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C2O7\n_chemical_formula_sum 'Fe4 C4 O14'\n_cell_volume 341.0683\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.3364 0.6713 0.1363 1\n Fe Fe1 1 0.3338 0.6710 0.3637 1\n Fe Fe2 1 0.6662 0.3290 0.6363 1\n Fe Fe3 1 0.6636 0.3287 0.8637 1\n C C4 1 0.6671 0.3348 0.0963 1\n C C5 1 0.6676 0.3349 0.4037 1\n C C6 1 0.3324 0.6651 0.5963 1\n C C7 1 0.3329 0.6652 0.9037 1\n O O8 1 0.4129 0.0686 0.4061 1\n O O9 1 0.0670 0.4108 0.9047 1\n O O10 1 0.4120 0.3460 0.0976 1\n O O11 1 0.3444 0.4105 0.5960 1\n O O12 1 0.6557 0.0685 0.0941 1\n O O13 1 0.0664 0.6542 0.5973 1\n O O14 1 0.6643 0.3248 0.7500 1\n O O15 1 0.3357 0.6752 0.2500 1\n O O16 1 0.9336 0.3458 0.4027 1\n O O17 1 0.3443 0.9315 0.9059 1\n O O18 1 0.6556 0.5895 0.4040 1\n O O19 1 0.5880 0.6540 0.9024 1\n O O20 1 0.9330 0.5892 0.0953 1\n O O21 1 0.5871 0.9314 0.5939 1\n", "output": "data_image0\n_chemical_formula_structural Fe4C4O14\n_chemical_formula_sum \"Fe4 C4 O14\"\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.1429 0.2734 0.2858 1.0000\n Fe Fe2 1.0000 0.5326 0.0796 0.2162 1.0000\n Fe Fe3 1.0000 0.6662 0.3290 0.6363 1.0000\n Fe Fe4 1.0000 0.6636 0.3287 0.8637 1.0000\n C C1 1.0000 0.6671 0.3348 0.0963 1.0000\n C C2 1.0000 0.6676 0.3349 0.4037 1.0000\n C C3 1.0000 0.3324 0.6651 0.5963 1.0000\n C C4 1.0000 0.3329 0.6652 0.9037 1.0000\n O O1 1.0000 0.0831 0.4144 0.3573 1.0000\n O O2 1.0000 0.0670 0.4108 0.9047 1.0000\n O O3 1.0000 0.3670 0.2360 0.3808 1.0000\n O O4 1.0000 0.3444 0.4105 0.5960 1.0000\n O O5 1.0000 0.7881 0.3086 0.4528 1.0000\n O O6 1.0000 0.0664 0.6542 0.5973 1.0000\n O O7 1.0000 0.6643 0.3248 0.7500 1.0000\n O O8 1.0000 0.3357 0.6752 0.2500 1.0000\n O O9 1.0000 0.4147 0.3175 0.2874 1.0000\n O O10 1.0000 0.3443 0.9315 0.9059 1.0000\n O O11 1.0000 0.9779 0.2475 0.2247 1.0000\n O O12 1.0000 0.5880 0.6540 0.9024 1.0000\n O O13 1.0000 0.7233 0.1535 0.3193 1.0000\n O O14 1.0000 0.5871 0.9314 0.5939 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8cbce33e-4c0f-4e51-9fef-b648703f5e8d", "mp_id": "mp-752915", "action_prompt": "Rotate all surrounding atoms within 1.7334 angstrom of the center atom at index 3 by 248.2612 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiV2(SiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2(SiO4)2\n_chemical_formula_sum 'Li1 V2 Si2 O8'\n_cell_volume 136.9857\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3257 0.6743 0.5000 1\n V V1 1 0.9967 0.0033 0.2421 1\n V V2 1 0.9967 0.0033 0.7579 1\n Si Si3 1 0.3503 0.6497 0.0000 1\n Si Si4 1 0.6528 0.3472 0.5000 1\n O O5 1 0.2345 0.7655 0.7854 1\n O O6 1 0.2345 0.7655 0.2146 1\n O O7 1 0.2172 0.2790 0.0000 1\n O O8 1 0.2842 0.2272 0.5000 1\n O O9 1 0.7210 0.7828 0.0000 1\n O O10 1 0.7728 0.7158 0.5000 1\n O O11 1 0.7740 0.2260 0.7062 1\n O O12 1 0.7740 0.2260 0.2938 1\n", "output": "data_image0\n_chemical_formula_structural LiV2Si2O8\n_chemical_formula_sum \"Li1 V2 Si2 O8\"\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3257 0.6743 0.5000 1.0000\n V V1 1.0000 0.9967 0.0033 0.2421 1.0000\n V V2 1.0000 0.9967 0.0033 0.7579 1.0000\n Si Si1 1.0000 0.3503 0.6497 0.0000 1.0000\n Si Si2 1.0000 0.6528 0.3472 0.5000 1.0000\n O O1 1.0000 0.3933 0.7655 0.8243 1.0000\n O O2 1.0000 0.7103 0.7655 0.0357 1.0000\n O O3 1.0000 0.2063 0.2790 0.9943 1.0000\n O O4 1.0000 0.2842 0.2272 0.5000 1.0000\n O O5 1.0000 0.2824 0.7828 0.7692 1.0000\n O O6 1.0000 0.7728 0.7158 0.5000 1.0000\n O O7 1.0000 0.7740 0.2260 0.7062 1.0000\n O O8 1.0000 0.7740 0.2260 0.2938 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3793a775-768f-4944-af34-6e2761bebeb8", "mp_id": "mp-752916", "action_prompt": "Rotate all surrounding atoms within 3.6488 angstrom of the center atom at index 0 by 111.4209 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4V3(FeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V3(FeO5)2\n_chemical_formula_sum 'Li4 V3 Fe2 O10'\n_cell_volume 190.0616\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2219 0.9386 0.4275 1\n Li Li1 1 0.4998 0.4817 0.5062 1\n Li Li2 1 0.6124 0.7209 0.2276 1\n Li Li3 1 0.7999 0.0928 0.5908 1\n V V4 1 0.9984 0.4960 0.9964 1\n V V5 1 0.3034 0.1097 0.1067 1\n V V6 1 0.6856 0.8866 0.8854 1\n Fe Fe7 1 0.0957 0.6904 0.6835 1\n Fe Fe8 1 0.8968 0.3086 0.3123 1\n O O9 1 0.0289 0.0811 0.8588 1\n O O10 1 0.3367 0.7280 0.9492 1\n O O11 1 0.1268 0.3150 0.5357 1\n O O12 1 0.2329 0.4830 0.2261 1\n O O13 1 0.4710 0.8796 0.6746 1\n O O14 1 0.5413 0.1079 0.3344 1\n O O15 1 0.7811 0.5293 0.7700 1\n O O16 1 0.8707 0.6965 0.4561 1\n O O17 1 0.6771 0.2762 0.0539 1\n O O18 1 0.9310 0.8956 0.1290 1\n", "output": "data_image0\n_chemical_formula_structural Li4V3Fe2O10\n_chemical_formula_sum \"Li4 V3 Fe2 O10\"\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2219 0.9386 0.4275 1.0000\n Li Li2 1.0000 0.7404 0.3984 0.7292 1.0000\n Li Li3 1.0000 0.7278 0.7939 0.5685 1.0000\n Li Li4 1.0000 0.2454 0.8168 0.9862 1.0000\n V V1 1.0000 0.2301 0.1391 0.7256 1.0000\n V V2 1.0000 0.7414 0.0623 0.9693 1.0000\n V V3 1.0000 0.6856 0.8866 0.8854 1.0000\n Fe Fe1 1.0000 0.2258 0.5153 0.5939 1.0000\n Fe Fe2 1.0000 0.2293 0.2297 0.8408 1.0000\n O O1 1.0000 0.4797 0.2363 0.9971 1.0000\n O O2 1.0000 0.3367 0.7280 0.9492 1.0000\n O O3 1.0000 0.4553 0.5674 0.8393 1.0000\n O O4 1.0000 0.4737 0.9682 0.7250 1.0000\n O O5 1.0000 0.5014 0.3611 0.4693 1.0000\n O O6 1.0000 0.9795 0.4127 0.9732 1.0000\n O O7 1.0000 0.7811 0.5293 0.7700 1.0000\n O O8 1.0000 0.9983 0.1621 0.5872 1.0000\n O O9 1.0000 0.6771 0.2762 0.0539 1.0000\n O O10 1.0000 0.9545 0.5130 0.4523 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "717da3eb-2e19-489a-9f2c-d50a856c3002", "mp_id": "mp-752972", "action_prompt": "Rotate all surrounding atoms within 3.8860 angstrom of the center atom at index 15 by 308.1278 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV3O8\n_chemical_formula_sum 'Na2 V6 O16'\n_cell_volume 297.3357\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.1770 0.3223 1\n Na Na1 1 0.2500 0.8230 0.6777 1\n V V2 1 0.2500 0.1149 0.0805 1\n V V3 1 0.2500 0.3154 0.5431 1\n V V4 1 0.2500 0.2663 0.8098 1\n V V5 1 0.7500 0.7337 0.1902 1\n V V6 1 0.7500 0.6846 0.4569 1\n V V7 1 0.7500 0.8851 0.9195 1\n O O8 1 0.7500 0.0432 0.0713 1\n O O9 1 0.2500 0.2116 0.1855 1\n O O10 1 0.2500 0.1888 0.4517 1\n O O11 1 0.2500 0.1484 0.6786 1\n O O12 1 0.7500 0.1817 0.8274 1\n O O13 1 0.7500 0.5146 0.2755 1\n O O14 1 0.7500 0.3996 0.5424 1\n O O15 1 0.7500 0.6899 0.0476 1\n O O16 1 0.2500 0.3101 0.9524 1\n O O17 1 0.2500 0.6004 0.4576 1\n O O18 1 0.2500 0.4854 0.7245 1\n O O19 1 0.2500 0.8183 0.1726 1\n O O20 1 0.7500 0.8516 0.3214 1\n O O21 1 0.7500 0.8112 0.5483 1\n O O22 1 0.7500 0.7884 0.8145 1\n O O23 1 0.2500 0.9568 0.9287 1\n", "output": "data_image0\n_chemical_formula_structural Na2V6O16\n_chemical_formula_sum \"Na2 V6 O16\"\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.1770 0.3223 1.0000\n Na Na2 1.0000 0.2500 0.8230 0.6777 1.0000\n V V1 1.0000 0.3577 0.1812 0.9463 1.0000\n V V2 1.0000 0.2500 0.3154 0.5431 1.0000\n V V3 1.0000 0.2500 0.2663 0.8098 1.0000\n V V4 1.0000 0.3871 0.7607 0.1357 1.0000\n V V5 1.0000 0.7500 0.6846 0.4569 1.0000\n V V6 1.0000 0.5309 0.0502 0.5860 1.0000\n O O1 1.0000 0.6897 0.0477 0.0623 1.0000\n O O2 1.0000 0.0905 0.2979 0.0112 1.0000\n O O3 1.0000 0.2500 0.1888 0.4517 1.0000\n O O4 1.0000 0.2500 0.1484 0.6786 1.0000\n O O5 1.0000 0.7655 0.3293 0.5291 1.0000\n O O6 1.0000 0.1700 0.5578 0.1883 1.0000\n O O7 1.0000 0.7500 0.3996 0.5424 1.0000\n O O8 1.0000 0.7500 0.6899 0.0476 1.0000\n O O9 1.0000 0.1386 0.5416 0.4847 1.0000\n O O10 1.0000 0.2500 0.6004 0.4576 1.0000\n O O11 1.0000 0.2500 0.4854 0.7245 1.0000\n O O12 1.0000 0.1232 0.9021 0.0032 1.0000\n O O13 1.0000 0.0532 0.9034 0.2167 1.0000\n O O14 1.0000 0.7500 0.8112 0.5483 1.0000\n O O15 1.0000 0.7981 0.9336 0.5211 1.0000\n O O16 1.0000 0.1989 0.1838 0.4700 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "302ba9bf-f445-40af-9246-0382b5c4f762", "mp_id": "mp-753000", "action_prompt": "Rotate all surrounding atoms within 3.5671 angstrom of the center atom at index 22 by 107.8972 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaSb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSb3O8\n_chemical_formula_sum 'Na2 Sb6 O16'\n_cell_volume 284.3982\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 -0.0000 0.0000 1\n Na Na1 1 0.5000 -0.0000 0.5000 1\n Sb Sb2 1 0.5000 0.5000 0.0000 1\n Sb Sb3 1 0.0209 0.2412 0.2499 1\n Sb Sb4 1 0.5209 0.7588 0.2501 1\n Sb Sb5 1 0.0000 0.5000 0.5000 1\n Sb Sb6 1 0.4791 0.2412 0.7499 1\n Sb Sb7 1 0.9791 0.7588 0.7501 1\n O O8 1 0.2078 0.2970 0.0846 1\n O O9 1 0.3504 0.7658 0.0799 1\n O O10 1 0.7227 0.4822 0.1732 1\n O O11 1 0.7943 0.9984 0.1855 1\n O O12 1 0.2943 0.0016 0.3145 1\n O O13 1 0.2227 0.5178 0.3268 1\n O O14 1 0.8504 0.2342 0.4201 1\n O O15 1 0.7078 0.7030 0.4154 1\n O O16 1 0.2922 0.2970 0.5846 1\n O O17 1 0.1496 0.7658 0.5799 1\n O O18 1 0.7773 0.4822 0.6732 1\n O O19 1 0.7057 0.9984 0.6855 1\n O O20 1 0.2057 0.0016 0.8145 1\n O O21 1 0.2773 0.5178 0.8268 1\n O O22 1 0.6496 0.2342 0.9201 1\n O O23 1 0.7922 0.7030 0.9154 1\n", "output": "data_image0\n_chemical_formula_structural Na2Sb6O16\n_chemical_formula_sum \"Na2 Sb6 O16\"\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 1.0000 0.6446 0.4379 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.5000 0.5526 0.1784 1.0000\n Sb Sb2 1.0000 0.0209 0.2412 0.2499 1.0000\n Sb Sb3 1.0000 0.5209 0.7588 0.2501 1.0000\n Sb Sb4 1.0000 0.0000 0.5000 0.5000 1.0000\n Sb Sb5 1.0000 0.4791 0.9308 0.9898 1.0000\n Sb Sb6 1.0000 0.9791 0.7588 0.7501 1.0000\n O O1 1.0000 0.2078 0.7400 0.2473 1.0000\n O O2 1.0000 0.3504 0.6454 0.0061 1.0000\n O O3 1.0000 0.7227 0.8632 0.1131 1.0000\n O O4 1.0000 0.7943 0.7900 0.8399 1.0000\n O O5 1.0000 0.2943 0.0016 0.3145 1.0000\n O O6 1.0000 0.2227 0.5178 0.3268 1.0000\n O O7 1.0000 0.8504 0.2342 0.4201 1.0000\n O O8 1.0000 0.7078 0.7030 0.4154 1.0000\n O O9 1.0000 0.2922 0.2970 0.5846 1.0000\n O O10 1.0000 0.1496 0.7658 0.5799 1.0000\n O O11 1.0000 0.7773 0.7504 0.8978 1.0000\n O O12 1.0000 0.7057 0.6772 0.6246 1.0000\n O O13 1.0000 0.2057 0.0896 0.0863 1.0000\n O O14 1.0000 0.2773 0.0164 0.8132 1.0000\n O O15 1.0000 0.6496 0.2342 0.9201 1.0000\n O O16 1.0000 0.7922 0.1396 0.6789 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dc1d2ddf-a1a8-4a22-a50b-7594bbb7dd7c", "mp_id": "mp-753018", "action_prompt": "Rotate all surrounding atoms within 3.7992 angstrom of the center atom at index 12 by 109.7732 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 261.5791\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9377 0.3271 0.1860 1\n Li Li1 1 0.0623 0.6729 0.8140 1\n Fe Fe2 1 0.7422 0.1879 0.9011 1\n Fe Fe3 1 0.2578 0.8121 0.0989 1\n P P4 1 0.2257 0.1771 0.7585 1\n P P5 1 0.3649 0.3664 0.3006 1\n P P6 1 0.6351 0.6336 0.6994 1\n P P7 1 0.7743 0.8229 0.2415 1\n O O8 1 0.9459 0.9730 0.2324 1\n O O9 1 0.3853 0.0689 0.8756 1\n O O10 1 0.4023 0.2568 0.5199 1\n O O11 1 0.1870 0.2588 0.2808 1\n O O12 1 0.0633 0.3540 0.8547 1\n O O13 1 0.6204 0.3455 0.1327 1\n O O14 1 0.6990 0.4033 0.6832 1\n O O15 1 0.3010 0.5967 0.3168 1\n O O16 1 0.3796 0.6545 0.8673 1\n O O17 1 0.9367 0.6460 0.1453 1\n O O18 1 0.8130 0.7412 0.7192 1\n O O19 1 0.5977 0.7432 0.4801 1\n O O20 1 0.6147 0.9311 0.1244 1\n O O21 1 0.0541 0.0270 0.7676 1\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O14\n_chemical_formula_sum \"Li2 Fe2 P4 O14\"\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5350 0.7338 0.2409 1.0000\n Li Li2 1.0000 0.2497 0.2717 0.5604 1.0000\n Fe Fe1 1.0000 0.6591 0.4203 0.9945 1.0000\n Fe Fe2 1.0000 0.2578 0.8121 0.0989 1.0000\n P P1 1.0000 0.0534 0.2888 0.0818 1.0000\n P P2 1.0000 0.0541 0.8352 0.1404 1.0000\n P P3 1.0000 0.7306 0.1702 0.6609 1.0000\n P P4 1.0000 0.7743 0.8229 0.2415 1.0000\n O O1 1.0000 0.9968 0.6874 0.5754 1.0000\n O O2 1.0000 0.2089 0.4130 0.1262 1.0000\n O O3 1.0000 0.1453 0.0551 0.1311 1.0000\n O O4 1.0000 0.7937 0.8317 0.2577 1.0000\n O O5 1.0000 0.0633 0.3540 0.8547 1.0000\n O O6 1.0000 0.1992 0.6815 0.2513 1.0000\n O O7 1.0000 0.6329 0.1871 0.8980 1.0000\n O O8 1.0000 0.1518 0.8184 0.9032 1.0000\n O O9 1.0000 0.5855 0.3239 0.5499 1.0000\n O O10 1.0000 0.7214 0.6515 0.9465 1.0000\n O O11 1.0000 0.9909 0.1738 0.5436 1.0000\n O O12 1.0000 0.5977 0.7432 0.4801 1.0000\n O O13 1.0000 0.6147 0.9311 0.1244 1.0000\n O O14 1.0000 0.7878 0.3181 0.2258 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0773f799-2567-4edc-a7d9-cee242f113f7", "mp_id": "mp-753047", "action_prompt": "Rotate all surrounding atoms within 2.0458 angstrom of the center atom at index 2 by 102.4361 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiCoNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoNiO4\n_chemical_formula_sum 'Li2 Co2 Ni2 O8'\n_cell_volume 134.8513\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.0000 0.5000 1\n O O6 1 0.2269 0.2049 0.4781 1\n O O7 1 0.2178 0.2515 0.9664 1\n O O8 1 0.7731 0.2512 0.9781 1\n O O9 1 0.7851 0.2515 0.5336 1\n O O10 1 0.2149 0.7485 0.4664 1\n O O11 1 0.2269 0.7488 0.0219 1\n O O12 1 0.7822 0.7485 0.0336 1\n O O13 1 0.7731 0.7951 0.5219 1\n", "output": "data_image0\n_chemical_formula_structural Li2Co2Ni2O8\n_chemical_formula_sum \"Li2 Co2 Ni2 O8\"\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1576 0.7024 0.4781 1.0000\n O O2 1.0000 0.2445 0.2448 0.9664 1.0000\n O O3 1.0000 0.7731 0.2512 0.9781 1.0000\n O O4 1.0000 0.1071 0.2073 0.5336 1.0000\n O O5 1.0000 0.6900 0.5648 0.4664 1.0000\n O O6 1.0000 0.2269 0.7488 0.0219 1.0000\n O O7 1.0000 0.5527 0.5273 0.0336 1.0000\n O O8 1.0000 0.6395 0.0697 0.5219 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bbc86c61-b281-484b-88b3-fb3f97c533c9", "mp_id": "mp-753220", "action_prompt": "Rotate all surrounding atoms within 3.4990 angstrom of the center atom at index 40 by 101.8263 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Co(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co(SiO3)2\n_chemical_formula_sum 'Li8 Co4 Si8 O24'\n_cell_volume 507.3677\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3534 0.3338 0.3987 1\n Li Li1 1 0.3534 0.3338 0.8987 1\n Li Li2 1 0.6466 0.6662 0.1487 1\n Li Li3 1 0.6466 0.6662 0.6487 1\n Li Li4 1 0.1623 0.4872 0.1490 1\n Li Li5 1 0.1623 0.4872 0.6490 1\n Li Li6 1 0.8377 0.5128 0.3990 1\n Li Li7 1 0.8377 0.5128 0.8990 1\n Co Co8 1 0.2320 0.1476 0.6514 1\n Co Co9 1 0.7680 0.8524 0.9013 1\n Co Co10 1 0.2321 0.1476 0.1514 1\n Co Co11 1 0.7679 0.8524 0.4013 1\n Si Si12 1 0.8756 0.1762 0.3957 1\n Si Si13 1 0.8756 0.1762 0.8957 1\n Si Si14 1 0.1244 0.8239 0.1457 1\n Si Si15 1 0.1244 0.8238 0.6456 1\n Si Si16 1 0.6920 0.3397 0.1470 1\n Si Si17 1 0.6921 0.3397 0.6470 1\n Si Si18 1 0.3080 0.6603 0.3970 1\n Si Si19 1 0.3079 0.6603 0.8970 1\n O O20 1 0.7362 0.0423 0.3587 1\n O O21 1 0.7363 0.0423 0.8586 1\n O O22 1 0.2638 0.9577 0.1086 1\n O O23 1 0.2637 0.9577 0.6086 1\n O O24 1 0.1576 0.1867 0.3494 1\n O O25 1 0.1576 0.1867 0.8494 1\n O O26 1 0.8424 0.8133 0.0994 1\n O O27 1 0.8424 0.8133 0.5994 1\n O O28 1 0.8708 0.2161 0.0688 1\n O O29 1 0.8709 0.2161 0.5688 1\n O O30 1 0.1292 0.7839 0.3188 1\n O O31 1 0.1291 0.7839 0.8187 1\n O O32 1 0.7167 0.3151 0.3217 1\n O O33 1 0.7167 0.3151 0.8217 1\n O O34 1 0.2833 0.6849 0.0717 1\n O O35 1 0.2833 0.6849 0.5717 1\n O O36 1 0.4073 0.3223 0.1041 1\n O O37 1 0.4073 0.3222 0.6041 1\n O O38 1 0.5927 0.6777 0.3541 1\n O O39 1 0.5927 0.6778 0.8541 1\n O O40 1 0.8010 0.4857 0.1078 1\n O O41 1 0.8010 0.4857 0.6078 1\n O O42 1 0.1990 0.5143 0.3578 1\n O O43 1 0.1990 0.5143 0.8578 1\n", "output": "data_image0\n_chemical_formula_structural Li8Co4Si8O24\n_chemical_formula_sum \"Li8 Co4 Si8 O24\"\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3534 0.3338 0.3987 1.0000\n Li Li2 1.0000 0.3534 0.3338 0.8987 1.0000\n Li Li3 1.0000 0.6638 0.4881 0.9198 1.0000\n Li Li4 1.0000 0.6466 0.6662 0.6487 1.0000\n Li Li5 1.0000 0.1586 0.5251 0.0979 1.0000\n Li Li6 1.0000 0.1623 0.4872 0.6490 1.0000\n Li Li7 1.0000 0.8139 0.7605 0.0211 1.0000\n Li Li8 1.0000 0.7676 0.2418 0.9186 1.0000\n Co Co1 1.0000 0.2320 0.1476 0.6514 1.0000\n Co Co2 1.0000 0.7680 0.8524 0.9013 1.0000\n Co Co3 1.0000 0.2321 0.1476 0.1514 1.0000\n Co Co4 1.0000 0.7679 0.8524 0.4013 1.0000\n Si Si1 1.0000 0.8756 0.1762 0.3957 1.0000\n Si Si2 1.0000 0.8756 0.1762 0.8957 1.0000\n Si Si3 1.0000 0.1244 0.8239 0.1457 1.0000\n Si Si4 1.0000 0.1244 0.8238 0.6456 1.0000\n Si Si5 1.0000 0.6714 0.5534 0.2451 1.0000\n Si Si6 1.0000 0.6921 0.3397 0.6470 1.0000\n Si Si7 1.0000 0.3080 0.6603 0.3970 1.0000\n Si Si8 1.0000 0.3079 0.6603 0.8970 1.0000\n O O1 1.0000 0.7362 0.0423 0.3587 1.0000\n O O2 1.0000 0.7363 0.0423 0.8586 1.0000\n O O3 1.0000 0.2638 0.9577 0.1086 1.0000\n O O4 1.0000 0.2637 0.9577 0.6086 1.0000\n O O5 1.0000 0.1576 0.1867 0.3494 1.0000\n O O6 1.0000 0.1576 0.1867 0.8494 1.0000\n O O7 1.0000 0.8812 0.4105 0.7835 1.0000\n O O8 1.0000 0.8424 0.8133 0.5994 1.0000\n O O9 1.0000 0.8431 0.5034 0.3841 1.0000\n O O10 1.0000 0.8709 0.2161 0.5688 1.0000\n O O11 1.0000 0.1292 0.7839 0.3188 1.0000\n O O12 1.0000 0.1291 0.7839 0.8187 1.0000\n O O13 1.0000 0.6770 0.7265 0.2338 1.0000\n O O14 1.0000 0.6308 0.2079 0.1313 1.0000\n O O15 1.0000 0.3098 0.4101 0.9169 1.0000\n O O16 1.0000 0.2833 0.6849 0.5717 1.0000\n O O17 1.0000 0.3886 0.5156 0.2712 1.0000\n O O18 1.0000 0.4073 0.3222 0.6041 1.0000\n O O19 1.0000 0.5922 0.6834 0.8662 1.0000\n O O20 1.0000 0.5459 0.1648 0.7637 1.0000\n O O21 1.0000 0.8010 0.4857 0.1078 1.0000\n O O22 1.0000 0.8010 0.4857 0.6078 1.0000\n O O23 1.0000 0.1792 0.7205 0.0281 1.0000\n O O24 1.0000 0.1329 0.2019 0.9256 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cc267337-c50c-4fed-b45e-47f9b0187e00", "mp_id": "mp-753282", "action_prompt": "Rotate all surrounding atoms within 3.2064 angstrom of the center atom at index 19 by 171.5637 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2MnOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnOF3\n_chemical_formula_sum 'Li8 Mn4 O4 F12'\n_cell_volume 304.0226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 1.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.0000 1\n Li Li2 1 0.5000 1.0000 0.5000 1\n Li Li3 1 1.0000 0.5000 0.0000 1\n Li Li4 1 0.7172 0.3762 0.5000 1\n Li Li5 1 0.2172 0.8762 0.0000 1\n Li Li6 1 0.7827 0.1238 0.0000 1\n Li Li7 1 0.2827 0.6238 0.5000 1\n Mn Mn8 1 0.7504 0.7500 0.7497 1\n Mn Mn9 1 0.7499 0.7499 0.2501 1\n Mn Mn10 1 0.2505 0.2499 0.2501 1\n Mn Mn11 1 0.2495 0.2501 0.7498 1\n O O12 1 0.0567 0.2546 0.0000 1\n O O13 1 0.5566 0.7546 0.5000 1\n O O14 1 0.4433 0.2454 0.5000 1\n O O15 1 0.9433 0.7454 0.0000 1\n F F16 1 0.5131 0.2587 0.0000 1\n F F17 1 0.0131 0.7587 0.5000 1\n F F18 1 0.9869 0.2414 0.5000 1\n F F19 1 0.4869 0.7414 0.0000 1\n F F20 1 0.2539 0.4859 0.7620 1\n F F21 1 0.7539 0.9858 0.2620 1\n F F22 1 0.2539 0.4859 0.2381 1\n F F23 1 0.7539 0.9859 0.7380 1\n F F24 1 0.2461 0.0141 0.2620 1\n F F25 1 0.7461 0.5142 0.7620 1\n F F26 1 0.2461 0.0142 0.7381 1\n F F27 1 0.7461 0.5142 0.2381 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4O4F12\n_chemical_formula_sum \"Li8 Mn4 O4 F12\"\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 1.0000 0.5000 1.0000\n Li Li2 1.0000 0.4837 0.9801 0.0496 1.0000\n Li Li3 1.0000 0.5000 1.0000 0.5000 1.0000\n Li Li4 1.0000 1.0000 0.5000 0.0000 1.0000\n Li Li5 1.0000 0.7172 0.3762 0.5000 1.0000\n Li Li6 1.0000 0.2263 0.6080 0.9723 1.0000\n Li Li7 1.0000 0.7827 0.1238 0.0000 1.0000\n Li Li8 1.0000 0.2827 0.6238 0.5000 1.0000\n Mn Mn1 1.0000 0.7483 0.8114 0.2567 1.0000\n Mn Mn2 1.0000 0.7496 0.7591 0.7509 1.0000\n Mn Mn3 1.0000 0.2505 0.2499 0.2501 1.0000\n Mn Mn4 1.0000 0.2495 0.2501 0.7498 1.0000\n O O1 1.0000 0.0567 0.2546 0.0000 1.0000\n O O2 1.0000 0.5558 0.7806 0.5027 1.0000\n O O3 1.0000 0.4433 0.2454 0.5000 1.0000\n O O4 1.0000 0.9436 0.7374 0.9992 1.0000\n F F1 1.0000 0.5131 0.2587 9e-06 1.0000\n F F2 1.0000 0.0131 0.7587 0.5000 1.0000\n F F3 1.0000 0.9869 0.2413 0.5000 1.0000\n F F4 1.0000 0.4869 0.7414 8e-06 1.0000\n F F5 1.0000 0.2339 0.0739 0.2988 1.0000\n F F6 1.0000 0.7694 0.5270 0.6907 1.0000\n F F7 1.0000 0.2358 0.0190 0.8170 1.0000\n F F8 1.0000 0.7677 0.5769 0.2197 1.0000\n F F9 1.0000 0.1961 0.4881 0.8902 1.0000\n F F10 1.0000 0.7281 0.0460 0.2930 1.0000\n F F11 1.0000 0.1944 0.5380 0.4193 1.0000\n F F12 1.0000 0.7299 0.9910 0.8112 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b51e58ff-e0f1-4e7e-bcf4-7cda4cf388d1", "mp_id": "mp-753309", "action_prompt": "Rotate all surrounding atoms within 3.4484 angstrom of the center atom at index 13 by 150.8263 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Bi2OF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2OF4\n_chemical_formula_sum 'Bi4 O2 F8'\n_cell_volume 201.7792\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1118 0.6772 0.5885 1\n Bi Bi1 1 0.6772 0.1118 0.0885 1\n Bi Bi2 1 0.3228 0.8882 0.9115 1\n Bi Bi3 1 0.8882 0.3228 0.4115 1\n O O4 1 0.9680 0.0320 0.7500 1\n O O5 1 0.0320 0.9680 0.2500 1\n F F6 1 0.2938 0.5529 0.9612 1\n F F7 1 0.5529 0.2938 0.4612 1\n F F8 1 0.7344 0.8357 0.8432 1\n F F9 1 0.8357 0.7344 0.3432 1\n F F10 1 0.1643 0.2656 0.6568 1\n F F11 1 0.2656 0.1643 0.1568 1\n F F12 1 0.4471 0.7062 0.5388 1\n F F13 1 0.7062 0.4471 0.0388 1\n", "output": "data_image0\n_chemical_formula_structural Bi4O2F8\n_chemical_formula_sum \"Bi4 O2 F8\"\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1118 0.6772 0.5885 1.0000\n Bi Bi2 1.0000 0.3061 0.7314 0.8409 1.0000\n Bi Bi3 1.0000 0.4415 0.5924 0.5277 1.0000\n Bi Bi4 1.0000 0.9887 0.3710 0.6740 1.0000\n O O1 1.0000 0.9453 0.4660 0.2593 1.0000\n O O2 1.0000 0.8022 0.8578 0.1092 1.0000\n F F1 1.0000 0.0413 0.8767 0.3297 1.0000\n F F2 1.0000 0.6518 0.3723 0.6196 1.0000\n F F3 1.0000 0.7439 0.6759 0.5592 1.0000\n F F4 1.0000 0.8357 0.7344 0.3432 1.0000\n F F5 1.0000 0.3607 0.2981 0.4454 1.0000\n F F6 1.0000 0.0037 0.6480 0.8093 1.0000\n F F7 1.0000 0.0958 0.9515 0.7489 1.0000\n F F8 1.0000 0.7062 0.4471 0.0388 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e6b94b5e-610b-4f1b-8a4e-6939ab8fd2a1", "mp_id": "mp-753322", "action_prompt": "Rotate all surrounding atoms within 2.2407 angstrom of the center atom at index 10 by 158.6391 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Mn3O3F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3O3F5\n_chemical_formula_sum 'Li6 Mn6 O6 F10'\n_cell_volume 323.1268\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1787 0.5691 0.2121 1\n Li Li1 1 0.6783 0.0691 0.7121 1\n Li Li2 1 0.8766 0.6135 0.8602 1\n Li Li3 1 0.3767 0.1135 0.3602 1\n Li Li4 1 0.0138 0.0181 0.9906 1\n Li Li5 1 0.5137 0.5181 0.4906 1\n Mn Mn6 1 0.9367 0.3110 0.4377 1\n Mn Mn7 1 0.9239 0.3079 0.9432 1\n Mn Mn8 1 0.4238 0.8078 0.4432 1\n Mn Mn9 1 0.4366 0.8110 0.9377 1\n Mn Mn10 1 0.4409 0.3078 0.9432 1\n Mn Mn11 1 0.9408 0.8079 0.4432 1\n O O12 1 0.0752 0.2158 0.0662 1\n O O13 1 0.5744 0.7158 0.5662 1\n O O14 1 0.7971 0.4069 0.8121 1\n O O15 1 0.2978 0.9069 0.3121 1\n O O16 1 0.5799 0.1991 0.0389 1\n O O17 1 0.0803 0.6991 0.5389 1\n F F18 1 0.2979 0.4242 0.8285 1\n F F19 1 0.7977 0.9242 0.3285 1\n F F20 1 0.5530 0.6804 0.0685 1\n F F21 1 0.0526 0.1809 0.5691 1\n F F22 1 0.0592 0.6809 0.0691 1\n F F23 1 0.5589 0.1804 0.5684 1\n F F24 1 0.8292 0.4449 0.3021 1\n F F25 1 0.3289 0.9454 0.8027 1\n F F26 1 0.3138 0.4454 0.3027 1\n F F27 1 0.8135 0.9448 0.8021 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn6O6F10\n_chemical_formula_sum \"Li6 Mn6 O6 F10\"\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1787 0.5691 0.2121 1.0000\n Li Li2 1.0000 0.6783 0.0691 0.7121 1.0000\n Li Li3 1.0000 0.8766 0.6135 0.8602 1.0000\n Li Li4 1.0000 0.3767 0.1135 0.3602 1.0000\n Li Li5 1.0000 0.0138 0.0181 0.9906 1.0000\n Li Li6 1.0000 0.5137 0.5181 0.4906 1.0000\n Mn Mn1 1.0000 0.9367 0.3110 0.4377 1.0000\n Mn Mn2 1.0000 0.9239 0.3079 0.9432 1.0000\n Mn Mn3 1.0000 0.4238 0.8078 0.4432 1.0000\n Mn Mn4 1.0000 0.4366 0.8110 0.9377 1.0000\n Mn Mn5 1.0000 0.4409 0.3078 0.9432 1.0000\n Mn Mn6 1.0000 0.9408 0.8079 0.4432 1.0000\n O O1 1.0000 0.3212 0.3661 0.0548 1.0000\n O O2 1.0000 0.5744 0.7158 0.5662 1.0000\n O O3 1.0000 0.2131 0.4190 0.9714 1.0000\n O O4 1.0000 0.2978 0.9069 0.3121 1.0000\n O O5 1.0000 0.9176 0.3388 0.8859 1.0000\n O O6 1.0000 0.0803 0.6991 0.5389 1.0000\n F F1 1.0000 0.6092 0.4485 0.1504 1.0000\n F F2 1.0000 0.7977 0.9242 0.3285 1.0000\n F F3 1.0000 0.5530 0.6804 0.0685 1.0000\n F F4 1.0000 0.0526 0.1809 0.5691 1.0000\n F F5 1.0000 0.0592 0.6809 0.0691 1.0000\n F F6 1.0000 0.5589 0.1804 0.5684 1.0000\n F F7 1.0000 0.8292 0.4449 0.3021 1.0000\n F F8 1.0000 0.3289 0.9454 0.8027 1.0000\n F F9 1.0000 0.3138 0.4454 0.3027 1.0000\n F F10 1.0000 0.8135 0.9448 0.8021 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "41745d0e-8af8-4f84-878c-7494cd813e8e", "mp_id": "mp-753612", "action_prompt": "Rotate all surrounding atoms within 3.5040 angstrom of the center atom at index 6 by 110.2586 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMn2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn2O2F3\n_chemical_formula_sum 'Li2 Mn4 O4 F6'\n_cell_volume 197.7078\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8311 0.3380 0.2500 1\n Li Li1 1 0.1689 0.6620 0.7500 1\n Mn Mn2 1 0.8440 0.3120 0.9419 1\n Mn Mn3 1 0.1560 0.6880 0.4419 1\n Mn Mn4 1 0.8440 0.3120 0.5581 1\n Mn Mn5 1 0.1560 0.6880 0.0581 1\n O O6 1 0.6916 0.6169 0.4430 1\n O O7 1 0.6916 0.6170 0.0570 1\n O O8 1 0.3084 0.3830 0.5570 1\n O O9 1 0.3084 0.3831 0.9431 1\n F F10 1 0.7506 0.4987 0.7500 1\n F F11 1 0.2494 0.5013 0.2500 1\n F F12 1 0.9719 0.0562 0.1203 1\n F F13 1 0.9719 0.0561 0.3797 1\n F F14 1 0.0281 0.9438 0.6203 1\n F F15 1 0.0281 0.9439 0.8797 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4O4F6\n_chemical_formula_sum \"Li2 Mn4 O4 F6\"\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3265 0.3380 0.5099 1.0000\n Li Li2 1.0000 0.1689 0.6620 0.7500 1.0000\n Mn Mn1 1.0000 0.8440 0.3120 0.9419 1.0000\n Mn Mn2 1.0000 0.8262 0.6880 0.6118 1.0000\n Mn Mn3 1.0000 0.1447 0.3120 0.4033 1.0000\n Mn Mn4 1.0000 0.1560 0.6880 0.0581 1.0000\n O O1 1.0000 0.6916 0.6169 0.4431 1.0000\n O O2 1.0000 0.6916 0.6170 0.0570 1.0000\n O O3 1.0000 0.2794 0.3830 0.5720 1.0000\n O O4 1.0000 0.3084 0.3831 0.9431 1.0000\n F F1 1.0000 0.5530 0.4987 0.3368 1.0000\n F F2 1.0000 0.4179 0.5013 0.6783 1.0000\n F F3 1.0000 0.9719 0.0562 0.1203 1.0000\n F F4 1.0000 0.8065 0.0561 0.4650 1.0000\n F F5 1.0000 0.1645 0.9438 0.5501 1.0000\n F F6 1.0000 0.0281 0.9439 0.8797 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1fa2c6d9-7af4-4816-bb29-aaefc7c9ce86", "mp_id": "mp-753724", "action_prompt": "Rotate all surrounding atoms within 3.0179 angstrom of the center atom at index 11 by 119.2497 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Ni5OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Ni5OF11\n_chemical_formula_sum 'Li3 Ni5 O1 F11'\n_cell_volume 211.6154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0195 0.5330 0.5005 1\n Li Li1 1 0.5037 0.2652 0.2586 1\n Li Li2 1 0.5280 0.7933 0.7674 1\n Ni Ni3 1 0.3088 0.7478 0.1491 1\n Ni Ni4 1 0.9828 0.9918 0.9967 1\n Ni Ni5 1 0.3133 0.2764 0.6477 1\n Ni Ni6 1 0.8100 0.0144 0.4072 1\n Ni Ni7 1 0.7783 0.5105 0.9035 1\n O O8 1 0.6027 0.7557 0.9572 1\n F F9 1 0.0875 0.8424 0.3488 1\n F F10 1 0.2040 0.3994 0.2992 1\n F F11 1 0.2158 0.9168 0.7894 1\n F F12 1 0.3872 0.1479 0.0434 1\n F F13 1 0.4096 0.6578 0.5390 1\n F F14 1 0.0815 0.3501 0.8518 1\n F F15 1 0.9039 0.5893 0.1047 1\n F F16 1 0.5855 0.2417 0.4522 1\n F F17 1 0.7104 0.0040 0.2068 1\n F F18 1 0.7044 0.4922 0.6989 1\n F F19 1 0.9131 0.0949 0.6026 1\n", "output": "data_image0\n_chemical_formula_structural Li3Ni5OF11\n_chemical_formula_sum \"Li3 Ni5 O1 F11\"\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0195 0.5330 0.5005 1.0000\n Li Li2 1.0000 0.5037 0.2652 0.2586 1.0000\n Li Li3 1.0000 0.6664 0.0397 0.7330 1.0000\n Ni Ni1 1.0000 0.3088 0.7478 0.1491 1.0000\n Ni Ni2 1.0000 0.8772 0.5308 0.7718 1.0000\n Ni Ni3 1.0000 0.0338 0.5985 0.5043 1.0000\n Ni Ni4 1.0000 0.8100 0.0144 0.4072 1.0000\n Ni Ni5 1.0000 0.2127 0.0218 0.5539 1.0000\n O O1 1.0000 0.7613 0.7617 0.6632 1.0000\n F F1 1.0000 0.0875 0.8424 0.3488 1.0000\n F F2 1.0000 0.2040 0.3994 0.2992 1.0000\n F F3 1.0000 0.2158 0.9168 0.7894 1.0000\n F F4 1.0000 0.3159 0.6597 0.6013 1.0000\n F F5 1.0000 0.7223 0.5024 0.7259 1.0000\n F F6 1.0000 0.6982 0.2186 0.4868 1.0000\n F F7 1.0000 0.3401 0.2483 0.8076 1.0000\n F F8 1.0000 0.3657 0.9369 0.5392 1.0000\n F F9 1.0000 0.7104 0.0040 0.2068 1.0000\n F F10 1.0000 0.1816 0.3631 0.5995 1.0000\n F F11 1.0000 0.8383 0.7996 0.4248 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a95def75-dee3-478c-b944-2919f23ebddf", "mp_id": "mp-753992", "action_prompt": "Rotate all surrounding atoms within 2.7394 angstrom of the center atom at index 5 by 185.9865 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CoAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAgO3\n_chemical_formula_sum 'Co2 Ag2 O6'\n_cell_volume 112.7199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.1631 0.1631 0.1631 1\n Co Co1 1 0.8369 0.8369 0.8369 1\n Ag Ag2 1 0.3623 0.3623 0.3623 1\n Ag Ag3 1 0.6377 0.6377 0.6377 1\n O O4 1 0.0392 0.8179 0.4409 1\n O O5 1 0.5592 0.9608 0.1821 1\n O O6 1 0.1821 0.5592 0.9607 1\n O O7 1 0.8179 0.4408 0.0393 1\n O O8 1 0.4408 0.0392 0.8179 1\n O O9 1 0.9608 0.1821 0.5591 1\n", "output": "data_image0\n_chemical_formula_structural Co2Ag2O6\n_chemical_formula_sum \"Co2 Ag2 O6\"\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.8220 0.8956 0.1631 1.0000\n Co Co2 1.0000 0.8352 0.4854 0.8369 1.0000\n Ag Ag1 1.0000 0.5302 0.4788 0.3623 1.0000\n Ag Ag2 1.0000 0.1269 0.9022 0.6377 1.0000\n O O1 1.0000 0.0392 0.8179 0.4409 1.0000\n O O2 1.0000 0.5592 0.9608 0.1821 1.0000\n O O3 1.0000 0.3041 0.7678 0.9607 1.0000\n O O4 1.0000 0.8179 0.4408 0.0393 1.0000\n O O5 1.0000 0.0979 0.4202 0.8179 1.0000\n O O6 1.0000 0.8265 0.4201 0.5591 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0922c923-1286-4e14-a5a8-505a835da35b", "mp_id": "mp-754070", "action_prompt": "Rotate all surrounding atoms within 2.2945 angstrom of the center atom at index 4 by 63.7390 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn2OF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2OF3\n_chemical_formula_sum 'Mn8 O4 F12'\n_cell_volume 329.0807\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.9999 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.4826 0.2348 0.7500 1\n Mn Mn3 1 0.5175 0.7652 0.2500 1\n Mn Mn4 1 1.0000 0.0000 0.0000 1\n Mn Mn5 1 0.0001 1.0000 0.5000 1\n Mn Mn6 1 0.9828 0.2652 0.2500 1\n Mn Mn7 1 0.0172 0.7348 0.7500 1\n O O8 1 0.8436 0.0747 0.2500 1\n O O9 1 0.3435 0.4253 0.7500 1\n O O10 1 0.6564 0.5747 0.2500 1\n O O11 1 0.1565 0.9253 0.7500 1\n F F12 1 0.7572 0.0877 0.7500 1\n F F13 1 0.2576 0.4121 0.2500 1\n F F14 1 0.7424 0.5879 0.7500 1\n F F15 1 0.2428 0.9123 0.2500 1\n F F16 1 0.2202 0.1613 0.9905 1\n F F17 1 0.2202 0.1614 0.5096 1\n F F18 1 0.7199 0.3385 0.4903 1\n F F19 1 0.7199 0.3385 0.0097 1\n F F20 1 0.2801 0.6615 0.9903 1\n F F21 1 0.2801 0.6615 0.5097 1\n F F22 1 0.7798 0.8387 0.4904 1\n F F23 1 0.7798 0.8387 0.0096 1\n", "output": "data_image0\n_chemical_formula_structural Mn8O4F12\n_chemical_formula_sum \"Mn8 O4 F12\"\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.9999 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn3 1.0000 0.4826 0.2348 0.7500 1.0000\n Mn Mn4 1.0000 0.5175 0.7652 0.2500 1.0000\n Mn Mn5 1.0000 1.0000 0.0000 0.0000 1.0000\n Mn Mn6 1.0000 0.0001 1.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.9828 0.2652 0.2500 1.0000\n Mn Mn8 1.0000 0.0172 0.7348 0.7500 1.0000\n O O1 1.0000 0.8437 0.9014 0.2246 1.0000\n O O2 1.0000 0.3435 0.4253 0.7500 1.0000\n O O3 1.0000 0.6564 0.5747 0.2500 1.0000\n O O4 1.0000 0.1571 0.0142 0.7440 1.0000\n F F1 1.0000 0.7575 0.6436 0.4657 1.0000\n F F2 1.0000 0.2576 0.4121 0.2500 1.0000\n F F3 1.0000 0.7424 0.5879 0.7500 1.0000\n F F4 1.0000 0.2432 0.2719 0.5029 1.0000\n F F5 1.0000 0.2206 0.5495 0.6845 1.0000\n F F6 1.0000 0.2202 0.1614 0.5096 1.0000\n F F7 1.0000 0.7199 0.3385 0.4903 1.0000\n F F8 1.0000 0.7199 0.3385 0.0097 1.0000\n F F9 1.0000 0.2801 0.6615 0.9903 1.0000\n F F10 1.0000 0.2801 0.6615 0.5097 1.0000\n F F11 1.0000 0.7798 0.8387 0.4904 1.0000\n F F12 1.0000 0.7801 0.3661 0.2842 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fe5d5cfa-22df-478d-a609-45035dcdabf0", "mp_id": "mp-754274", "action_prompt": "Rotate all surrounding atoms within 3.4683 angstrom of the center atom at index 8 by 113.6103 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 247.6712\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0863 0.0863 0.7500 1\n Mn Mn1 1 0.9137 0.9137 0.2500 1\n V V2 1 0.2084 0.6110 0.7545 1\n V V3 1 0.3890 0.7916 0.2545 1\n V V4 1 0.6110 0.2084 0.7455 1\n V V5 1 0.7916 0.3890 0.2455 1\n O O6 1 0.0401 0.8054 0.6378 1\n O O7 1 0.0873 0.3818 0.7761 1\n O O8 1 0.1946 0.9599 0.1378 1\n O O9 1 0.3687 0.6457 0.5498 1\n O O10 1 0.3818 0.0873 0.7239 1\n O O11 1 0.3543 0.6313 0.0498 1\n O O12 1 0.6457 0.3687 0.9502 1\n O O13 1 0.6182 0.9127 0.2761 1\n O O14 1 0.6313 0.3543 0.4502 1\n O O15 1 0.8054 0.0401 0.8622 1\n O O16 1 0.9127 0.6182 0.2239 1\n O O17 1 0.9599 0.1946 0.3622 1\n", "output": "data_image0\n_chemical_formula_structural Mn2V4O12\n_chemical_formula_sum \"Mn2 V4 O12\"\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.6153 0.2272 0.0713 1.0000\n Mn Mn2 1.0000 0.8203 0.1118 0.2964 1.0000\n V V1 1.0000 0.2084 0.6110 0.7545 1.0000\n V V2 1.0000 0.1374 0.8695 0.8796 1.0000\n V V3 1.0000 0.6110 0.2084 0.7455 1.0000\n V V4 1.0000 0.7916 0.3890 0.2455 1.0000\n O O1 1.0000 0.6770 0.8909 0.2262 1.0000\n O O2 1.0000 0.6871 0.5218 0.1022 1.0000\n O O3 1.0000 0.1946 0.9599 0.1378 1.0000\n O O4 1.0000 0.3675 0.7922 0.8443 1.0000\n O O5 1.0000 0.4056 0.2921 0.7379 1.0000\n O O6 1.0000 0.9636 0.6565 0.9283 1.0000\n O O7 1.0000 0.6457 0.3687 0.9502 1.0000\n O O8 1.0000 0.0299 0.0470 0.6298 1.0000\n O O9 1.0000 0.6313 0.3543 0.4502 1.0000\n O O10 1.0000 0.2410 0.3792 0.2299 1.0000\n O O11 1.0000 0.7484 0.8173 0.2656 1.0000\n O O12 1.0000 0.7586 0.4482 0.1416 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "410725af-4767-4479-beb1-76a1eedaf486", "mp_id": "mp-754345", "action_prompt": "Rotate all surrounding atoms within 3.1690 angstrom of the center atom at index 3 by 233.4669 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 116.8698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Ta Ta2 1 0.0000 0.0000 0.0000 1\n Ta Ta3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.0000 0.5000 1\n O O5 1 0.6839 0.1839 0.0000 1\n O O6 1 0.1839 0.3161 0.0000 1\n O O7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.8161 0.6839 0.0000 1\n O O9 1 0.3161 0.8161 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Li2Ta2O6\n_chemical_formula_sum \"Li2 Ta2 O6\"\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O2 1.0000 0.6839 0.6882 0.3508 1.0000\n O O3 1.0000 0.1839 0.6095 0.2040 1.0000\n O O4 1.0000 0.5000 0.7909 0.7024 1.0000\n O O5 1.0000 0.8161 0.3905 0.7960 1.0000\n O O6 1.0000 0.3161 0.3118 0.6492 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c8d93008-8e83-4568-8469-59abb1290c8f", "mp_id": "mp-754644", "action_prompt": "Rotate all surrounding atoms within 2.3671 angstrom of the center atom at index 1 by 85.2511 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrNi3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi3(PO4)4\n_chemical_formula_sum 'Cr1 Ni3 P4 O16'\n_cell_volume 273.1912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.9690 0.7286 1\n Ni Ni1 1 0.0000 0.0392 0.2730 1\n Ni Ni2 1 0.0000 0.4576 0.7724 1\n Ni Ni3 1 0.5000 0.5413 0.2289 1\n P P4 1 0.5000 0.0923 0.4046 1\n P P5 1 0.5000 0.4009 0.9070 1\n P P6 1 0.0000 0.5914 0.0962 1\n P P7 1 0.0000 0.9178 0.5912 1\n O O8 1 0.5000 0.1664 0.5562 1\n O O9 1 0.2919 0.2404 0.3323 1\n O O10 1 0.7081 0.2404 0.3323 1\n O O11 1 0.0000 0.2341 0.6050 1\n O O12 1 0.0000 0.2721 0.1088 1\n O O13 1 0.2962 0.2464 0.8297 1\n O O14 1 0.7038 0.2464 0.8297 1\n O O15 1 0.5000 0.3329 0.0561 1\n O O16 1 0.0000 0.6624 0.9460 1\n O O17 1 0.7929 0.7405 0.1700 1\n O O18 1 0.2071 0.7405 0.1700 1\n O O19 1 0.5000 0.7175 0.8841 1\n O O20 1 0.5000 0.7738 0.3939 1\n O O21 1 0.7895 0.7764 0.6697 1\n O O22 1 0.2105 0.7764 0.6697 1\n O O23 1 0.0000 0.8237 0.4447 1\n", "output": "data_image0\n_chemical_formula_structural CrNi3P4O16\n_chemical_formula_sum \"Cr1 Ni3 P4 O16\"\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.9690 0.7286 1.0000\n Ni Ni1 1.0000 0.0000 0.0392 0.2730 1.0000\n Ni Ni2 1.0000 0.0000 0.4576 0.7724 1.0000\n Ni Ni3 1.0000 0.5000 0.5413 0.2289 1.0000\n P P1 1.0000 0.5000 0.0923 0.4046 1.0000\n P P2 1.0000 0.5000 0.4009 0.9070 1.0000\n P P3 1.0000 0.0000 0.5914 0.0962 1.0000\n P P4 1.0000 0.0000 0.9178 0.5912 1.0000\n O O1 1.0000 0.5000 0.1664 0.5562 1.0000\n O O2 1.0000 0.2919 0.1789 0.1813 1.0000\n O O3 1.0000 0.7081 0.1789 0.1813 1.0000\n O O4 1.0000 0.0000 0.2341 0.6050 1.0000\n O O5 1.0000 0.0000 0.7190 0.1480 1.0000\n O O6 1.0000 0.2962 0.2464 0.8297 1.0000\n O O7 1.0000 0.7038 0.2464 0.8297 1.0000\n O O8 1.0000 0.5000 0.3329 0.0561 1.0000\n O O9 1.0000 0.0000 0.6624 0.9460 1.0000\n O O10 1.0000 0.7929 0.8853 0.9283 1.0000\n O O11 1.0000 0.2071 0.8853 0.9283 1.0000\n O O12 1.0000 0.5000 0.7175 0.8841 1.0000\n O O13 1.0000 0.5000 0.7738 0.3939 1.0000\n O O14 1.0000 0.7895 0.7764 0.6697 1.0000\n O O15 1.0000 0.2105 0.7764 0.6697 1.0000\n O O16 1.0000 0.0000 0.4609 0.9106 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "537df990-9097-4d1c-afc9-83027b1f7284", "mp_id": "mp-754745", "action_prompt": "Rotate all surrounding atoms within 2.3393 angstrom of the center atom at index 5 by 156.2656 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SnO3\n_chemical_formula_sum 'Na4 Sn2 O6'\n_cell_volume 143.5131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.4995 0.0008 1\n Na Na1 1 0.1845 0.1845 0.3425 1\n Na Na2 1 0.8185 0.8159 0.6599 1\n Na Na3 1 0.0016 0.5001 0.0015 1\n Sn Sn4 1 0.3362 0.8345 0.6685 1\n Sn Sn5 1 0.6670 0.1653 0.3340 1\n O O6 1 0.3346 0.1327 0.7745 1\n O O7 1 0.6685 0.8670 0.2279 1\n O O8 1 0.1977 0.4997 0.4922 1\n O O9 1 0.0689 0.8673 0.1417 1\n O O10 1 0.9342 0.1327 0.8607 1\n O O11 1 0.8055 0.5001 0.5103 1\n", "output": "data_image0\n_chemical_formula_structural Na4Sn2O6\n_chemical_formula_sum \"Na4 Sn2 O6\"\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.4995 0.0008 1.0000\n Na Na2 1.0000 0.1845 0.1845 0.3425 1.0000\n Na Na3 1.0000 0.8185 0.8159 0.6599 1.0000\n Na Na4 1.0000 0.0016 0.5001 0.0015 1.0000\n Sn Sn1 1.0000 0.3362 0.8345 0.6685 1.0000\n Sn Sn2 1.0000 0.6670 0.1653 0.3340 1.0000\n O O1 1.0000 0.7443 0.5792 0.2958 1.0000\n O O2 1.0000 0.0257 0.9426 0.4298 1.0000\n O O3 1.0000 0.3687 0.1981 0.6865 1.0000\n O O4 1.0000 0.1299 0.8932 0.2108 1.0000\n O O5 1.0000 0.6400 0.6288 0.5148 1.0000\n O O6 1.0000 0.4012 0.3238 0.0391 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "42ccfe86-cf3c-4df4-a936-f0fde34d2580", "mp_id": "mp-754794", "action_prompt": "Rotate all surrounding atoms within 2.9986 angstrom of the center atom at index 11 by 313.4019 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2S2O\n_chemical_formula_sum 'La8 S8 O4'\n_cell_volume 465.0315\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.2086 0.0387 1\n La La1 1 0.7500 0.7592 0.1730 1\n La La2 1 0.2500 0.2592 0.3270 1\n La La3 1 0.2500 0.7086 0.4613 1\n La La4 1 0.7500 0.2914 0.5387 1\n La La5 1 0.7500 0.7408 0.6730 1\n La La6 1 0.2500 0.2408 0.8270 1\n La La7 1 0.2500 0.7914 0.9613 1\n S S8 1 0.2500 0.5142 0.1066 1\n S S9 1 0.2500 0.0421 0.1737 1\n S S10 1 0.7500 0.5421 0.3263 1\n S S11 1 0.7500 0.0142 0.3934 1\n S S12 1 0.2500 0.9858 0.6066 1\n S S13 1 0.2500 0.4579 0.6737 1\n S S14 1 0.7500 0.9579 0.8263 1\n S S15 1 0.7500 0.4858 0.8934 1\n O O16 1 0.7500 0.8666 0.0331 1\n O O17 1 0.2500 0.3666 0.4669 1\n O O18 1 0.7500 0.6334 0.5331 1\n O O19 1 0.2500 0.1334 0.9669 1\n", "output": "data_image0\n_chemical_formula_structural La8S8O4\n_chemical_formula_sum \"La8 S8 O4\"\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.2086 0.0387 1.0000\n La La2 1.0000 0.7500 0.7592 0.1730 1.0000\n La La3 1.0000 0.0951 0.9748 0.3270 1.0000\n La La4 1.0000 0.2500 0.7086 0.4613 1.0000\n La La5 1.0000 0.7500 0.2914 0.5387 1.0000\n La La6 1.0000 0.7500 0.7408 0.6730 1.0000\n La La7 1.0000 0.2500 0.2408 0.8270 1.0000\n La La8 1.0000 0.2500 0.7914 0.9613 1.0000\n S S1 1.0000 0.2500 0.5142 0.1066 1.0000\n S S2 1.0000 0.2500 0.0421 0.1737 1.0000\n S S3 1.0000 0.7500 0.5421 0.3263 1.0000\n S S4 1.0000 0.7500 0.0142 0.3934 1.0000\n S S5 1.0000 0.2500 0.9858 0.6066 1.0000\n S S6 1.0000 0.2500 0.4579 0.6737 1.0000\n S S7 1.0000 0.7500 0.9579 0.8263 1.0000\n S S8 1.0000 0.7500 0.4858 0.8934 1.0000\n O O1 1.0000 0.7500 0.8666 0.0331 1.0000\n O O2 1.0000 0.2500 0.3666 0.4669 1.0000\n O O3 1.0000 0.7500 0.6334 0.5331 1.0000\n O O4 1.0000 0.2500 0.1334 0.9669 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fdbbce7a-2203-4ed7-bc76-20f20511602a", "mp_id": "mp-754886", "action_prompt": "Rotate all surrounding atoms within 3.3371 angstrom of the center atom at index 12 by 151.7379 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MnSb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSb3(PO4)4\n_chemical_formula_sum 'Mn1 Sb3 P4 O16'\n_cell_volume 344.2987\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.9306 0.7205 1\n Sb Sb1 1 0.0000 0.0611 0.2818 1\n Sb Sb2 1 0.0000 0.4443 0.7863 1\n Sb Sb3 1 0.5000 0.5450 0.2162 1\n P P4 1 0.5000 0.1008 0.4095 1\n P P5 1 0.5000 0.3836 0.8958 1\n P P6 1 0.0000 0.6338 0.0906 1\n P P7 1 0.0000 0.8846 0.6042 1\n O O8 1 0.5000 0.1613 0.5529 1\n O O9 1 0.3221 0.2473 0.3325 1\n O O10 1 0.6779 0.2473 0.3325 1\n O O11 1 0.0000 0.1929 0.6159 1\n O O12 1 0.0000 0.3282 0.0987 1\n O O13 1 0.3172 0.2535 0.8223 1\n O O14 1 0.6828 0.2535 0.8223 1\n O O15 1 0.5000 0.2931 0.0408 1\n O O16 1 0.0000 0.7304 0.9471 1\n O O17 1 0.8216 0.7625 0.1697 1\n O O18 1 0.1784 0.7625 0.1697 1\n O O19 1 0.5000 0.6873 0.8812 1\n O O20 1 0.5000 0.7976 0.3887 1\n O O21 1 0.8205 0.7449 0.6800 1\n O O22 1 0.1795 0.7449 0.6800 1\n O O23 1 0.0000 0.8091 0.4608 1\n", "output": "data_image0\n_chemical_formula_structural MnSb3P4O16\n_chemical_formula_sum \"Mn1 Sb3 P4 O16\"\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.9306 0.7205 1.0000\n Sb Sb1 1.0000 0.1332 0.0773 0.9373 1.0000\n Sb Sb2 1.0000 0.5001 0.5052 0.4930 1.0000\n Sb Sb3 1.0000 0.5000 0.5450 0.2162 1.0000\n P P1 1.0000 0.5000 0.1008 0.4095 1.0000\n P P2 1.0000 0.5000 0.3836 0.8958 1.0000\n P P3 1.0000 0.9941 0.6331 0.1058 1.0000\n P P4 1.0000 0.0000 0.8846 0.6042 1.0000\n O O1 1.0000 0.5000 0.1613 0.5529 1.0000\n O O2 1.0000 0.8864 0.2726 0.7934 1.0000\n O O3 1.0000 0.5729 0.2778 0.6837 1.0000\n O O4 1.0000 0.0000 0.1929 0.6159 1.0000\n O O5 1.0000 0.0000 0.3282 0.0987 1.0000\n O O6 1.0000 0.3172 0.2535 0.8223 1.0000\n O O7 1.0000 0.6828 0.2535 0.8223 1.0000\n O O8 1.0000 0.5000 0.2931 0.0408 1.0000\n O O9 1.0000 0.6170 0.8055 0.3513 1.0000\n O O10 1.0000 0.3280 0.7807 0.7828 1.0000\n O O11 1.0000 0.8946 0.7714 0.9811 1.0000\n O O12 1.0000 0.5000 0.6873 0.8812 1.0000\n O O13 1.0000 0.5000 0.7976 0.3887 1.0000\n O O14 1.0000 0.8205 0.7449 0.6800 1.0000\n O O15 1.0000 0.1795 0.7449 0.6800 1.0000\n O O16 1.0000 0.0000 0.8091 0.4608 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d1a6fac4-6ab4-4af2-b030-6a60776f6042", "mp_id": "mp-755114", "action_prompt": "Rotate all surrounding atoms within 2.0251 angstrom of the center atom at index 6 by 193.6979 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe6OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6OF11\n_chemical_formula_sum 'Fe6 O1 F11'\n_cell_volume 227.5776\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.6596 0.6420 0.8473 1\n Fe Fe1 1 0.3352 0.3264 0.6689 1\n Fe Fe2 1 0.6736 0.6648 0.3311 1\n Fe Fe3 1 0.3580 0.3404 0.1527 1\n Fe Fe4 1 0.0023 0.9977 0.5000 1\n Fe Fe5 1 0.9788 0.0212 0.0000 1\n O O6 1 0.6908 0.3092 0.0000 1\n F F7 1 0.6313 0.0163 0.6749 1\n F F8 1 0.9837 0.3687 0.3251 1\n F F9 1 0.9054 0.8953 0.3051 1\n F F10 1 0.2365 0.2386 0.9692 1\n F F11 1 0.5635 0.5698 0.6333 1\n F F12 1 0.7614 0.7635 0.0308 1\n F F13 1 0.4302 0.4365 0.3667 1\n F F14 1 0.1047 0.0946 0.6949 1\n F F15 1 0.3758 0.9768 0.3264 1\n F F16 1 0.0232 0.6242 0.6736 1\n F F17 1 0.2859 0.7141 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Fe6OF11\n_chemical_formula_sum \"Fe6 O1 F11\"\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5607 0.6972 0.2843 1.0000\n Fe Fe2 1.0000 0.3352 0.3264 0.6689 1.0000\n Fe Fe3 1.0000 0.6736 0.6648 0.3311 1.0000\n Fe Fe4 1.0000 0.5041 0.2284 0.8657 1.0000\n Fe Fe5 1.0000 0.0023 0.9977 0.5000 1.0000\n Fe Fe6 1.0000 0.8155 0.6047 0.9468 1.0000\n O O1 1.0000 0.6908 0.3092 0.0000 1.0000\n F F1 1.0000 0.6313 0.0163 0.6749 1.0000\n F F2 1.0000 0.9837 0.3687 0.3251 1.0000\n F F3 1.0000 0.9054 0.8953 0.3051 1.0000\n F F4 1.0000 0.2365 0.2386 0.9692 1.0000\n F F5 1.0000 0.5635 0.5698 0.6333 1.0000\n F F6 1.0000 0.7614 0.7635 0.0308 1.0000\n F F7 1.0000 0.4302 0.4365 0.3667 1.0000\n F F8 1.0000 0.1047 0.0946 0.6949 1.0000\n F F9 1.0000 0.3758 0.9768 0.3264 1.0000\n F F10 1.0000 0.0232 0.6242 0.6736 1.0000\n F F11 1.0000 0.2859 0.7141 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "54bb3f81-c6b7-40b6-b6dc-c1a60f64549e", "mp_id": "mp-755229", "action_prompt": "Rotate all surrounding atoms within 2.2584 angstrom of the center atom at index 12 by 300.8896 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V4(OF3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4(OF3)3\n_chemical_formula_sum 'V4 O3 F9'\n_cell_volume 199.4420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.7530 0.4987 0.2512 1\n V V1 1 0.4636 0.0125 0.5016 1\n V V2 1 0.2633 0.5203 0.7454 1\n V V3 1 0.0372 0.9840 0.0026 1\n O O4 1 0.4002 0.7502 0.0860 1\n O O5 1 0.3976 0.7518 0.6663 1\n O O6 1 0.1017 0.2530 0.4125 1\n F F7 1 0.8990 0.7722 0.1702 1\n F F8 1 0.9120 0.7333 0.5800 1\n F F9 1 0.9663 0.2689 0.1176 1\n F F10 1 0.5310 0.7388 0.3780 1\n F F11 1 0.6070 0.2271 0.3329 1\n F F12 1 0.5810 0.2520 0.9248 1\n F F13 1 0.4891 0.2344 0.6322 1\n F F14 1 0.0142 0.7522 0.8750 1\n F F15 1 0.0839 0.2505 0.8238 1\n", "output": "data_image0\n_chemical_formula_structural V4O3F9\n_chemical_formula_sum \"V4 O3 F9\"\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.7530 0.4987 0.2512 1.0000\n V V2 1.0000 0.4636 0.0125 0.5016 1.0000\n V V3 1.0000 0.6058 0.5237 0.7400 1.0000\n V V4 1.0000 0.5559 0.7551 0.3677 1.0000\n O O1 1.0000 0.4002 0.7502 0.0860 1.0000\n O O2 1.0000 0.3976 0.7518 0.6663 1.0000\n O O3 1.0000 0.1017 0.2530 0.4125 1.0000\n F F1 1.0000 0.8990 0.7722 0.1702 1.0000\n F F2 1.0000 0.9120 0.7333 0.5800 1.0000\n F F3 1.0000 0.9663 0.2689 0.1176 1.0000\n F F4 1.0000 0.5310 0.7388 0.3780 1.0000\n F F5 1.0000 0.6070 0.2271 0.3329 1.0000\n F F6 1.0000 0.5810 0.2520 0.9248 1.0000\n F F7 1.0000 0.4891 0.2344 0.6322 1.0000\n F F8 1.0000 0.0142 0.7522 0.8750 1.0000\n F F9 1.0000 0.0839 0.2505 0.8238 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "da986de6-80db-4555-8939-15b88544f70b", "mp_id": "mp-755317", "action_prompt": "Rotate all surrounding atoms within 2.8532 angstrom of the center atom at index 3 by 229.2593 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2TeO6\n_chemical_formula_sum 'Y6 Te3 O18'\n_cell_volume 367.9628\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.6175 1.0000 1\n Y Y1 1 0.0000 0.2807 0.5000 1\n Y Y2 1 0.3824 0.3824 -0.0000 1\n Y Y3 1 0.2807 0.0000 0.5000 1\n Y Y4 1 0.7193 0.7193 0.5000 1\n Y Y5 1 0.6176 0.0000 0.0000 1\n Te Te6 1 0.3333 0.6667 0.4969 1\n Te Te7 1 0.0000 0.0000 0.0000 1\n Te Te8 1 0.6667 0.3333 0.5031 1\n O O9 1 0.0764 0.8775 0.7890 1\n O O10 1 0.2266 0.7614 0.2833 1\n O O11 1 0.1338 0.5441 0.7093 1\n O O12 1 0.4103 0.8662 0.7093 1\n O O13 1 0.2386 0.4652 0.2833 1\n O O14 1 0.1225 0.1989 0.7890 1\n O O15 1 0.1989 0.1225 0.2110 1\n O O16 1 0.5348 0.7734 0.2833 1\n O O17 1 0.4558 0.5897 0.7093 1\n O O18 1 0.8011 0.9236 0.7890 1\n O O19 1 0.4652 0.2386 0.7167 1\n O O20 1 0.5897 0.4559 0.2907 1\n O O21 1 0.5441 0.1338 0.2907 1\n O O22 1 0.7734 0.5348 0.7167 1\n O O23 1 0.9236 0.8011 0.2110 1\n O O24 1 0.7614 0.2266 0.7167 1\n O O25 1 0.8662 0.4103 0.2907 1\n O O26 1 0.8775 0.0764 0.2110 1\n", "output": "data_image0\n_chemical_formula_structural Y6Te3O18\n_chemical_formula_sum \"Y6 Te3 O18\"\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.6175 1.0000 1.0000\n Y Y2 1.0000 0.0000 0.2807 0.5000 1.0000\n Y Y3 1.0000 0.3824 0.3824 1.0000 1.0000\n Y Y4 1.0000 0.2807 0.0000 0.5000 1.0000\n Y Y5 1.0000 0.7193 0.7193 0.5000 1.0000\n Y Y6 1.0000 0.6176 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.3333 0.6667 0.4969 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.5031 1.0000\n O O1 1.0000 0.5570 0.8648 0.7890 1.0000\n O O2 1.0000 0.6262 0.1227 0.2833 1.0000\n O O3 1.0000 0.1338 0.5441 0.7093 1.0000\n O O4 1.0000 0.4950 0.1692 0.7093 1.0000\n O O5 1.0000 0.2386 0.4652 0.2833 1.0000\n O O6 1.0000 0.1225 0.1989 0.7890 1.0000\n O O7 1.0000 0.1911 0.7950 0.2110 1.0000\n O O8 1.0000 0.5348 0.7734 0.2833 1.0000\n O O9 1.0000 0.4558 0.5897 0.7093 1.0000\n O O10 1.0000 0.8011 0.9236 0.7890 1.0000\n O O11 1.0000 0.0322 0.9014 0.7167 1.0000\n O O12 1.0000 0.5897 0.4559 0.2907 1.0000\n O O13 1.0000 0.1069 0.0846 0.2907 1.0000\n O O14 1.0000 0.7734 0.5348 0.7167 1.0000\n O O15 1.0000 0.9236 0.8011 0.2110 1.0000\n O O16 1.0000 0.7614 0.2266 0.7167 1.0000\n O O17 1.0000 0.8662 0.4103 0.2907 1.0000\n O O18 1.0000 0.8775 0.0764 0.2110 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1d54e888-5c22-472c-b4c4-bc2fc6674ca7", "mp_id": "mp-755498", "action_prompt": "Rotate all surrounding atoms within 3.4386 angstrom of the center atom at index 14 by 156.1595 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li7(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7(CoO3)2\n_chemical_formula_sum 'Li7 Co2 O6'\n_cell_volume 146.1861\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8559 0.4632 0.1493 1\n Li Li1 1 0.8802 0.9897 0.8116 1\n Li Li2 1 0.4926 0.8355 0.0597 1\n Li Li3 1 0.3990 0.2720 0.8386 1\n Li Li4 1 0.0360 0.9373 0.3750 1\n Li Li5 1 0.1852 0.2183 0.1747 1\n Li Li6 1 0.1021 0.5731 0.8292 1\n Co Co7 1 0.3809 0.6972 0.4994 1\n Co Co8 1 0.6880 0.3261 0.4984 1\n O O9 1 0.8136 0.0927 0.1859 1\n O O10 1 0.7691 0.3567 0.8080 1\n O O11 1 0.7518 0.6930 0.4889 1\n O O12 1 0.3138 0.2951 0.5112 1\n O O13 1 0.2358 0.5904 0.1558 1\n O O14 1 0.2588 0.9280 0.8405 1\n", "output": "data_image0\n_chemical_formula_structural Li7Co2O6\n_chemical_formula_sum \"Li7 Co2 O6\"\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8559 0.4632 0.1493 1.0000\n Li Li2 1.0000 0.8593 0.8446 0.8357 1.0000\n Li Li3 1.0000 0.3973 0.6420 0.4331 1.0000\n Li Li4 1.0000 0.5746 0.6612 0.1117 1.0000\n Li Li5 1.0000 0.9619 0.6853 0.1673 1.0000\n Li Li6 1.0000 0.2731 0.3901 0.6053 1.0000\n Li Li7 1.0000 0.1955 0.3195 0.9945 1.0000\n Co Co1 1.0000 0.3903 0.0161 0.1777 1.0000\n Co Co2 1.0000 0.6880 0.3261 0.4984 1.0000\n O O1 1.0000 0.9369 0.5363 0.6490 1.0000\n O O2 1.0000 0.9173 0.5511 0.0986 1.0000\n O O3 1.0000 0.7607 0.0155 0.1869 1.0000\n O O4 1.0000 0.4329 0.4720 0.3347 1.0000\n O O5 1.0000 0.2210 0.9642 0.4656 1.0000\n O O6 1.0000 0.2588 0.9280 0.8405 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7cee13fc-db2d-4c24-9014-a6e0f7474f1b", "mp_id": "mp-755582", "action_prompt": "Rotate all surrounding atoms within 3.0046 angstrom of the center atom at index 10 by 176.5047 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnF4\n_chemical_formula_sum 'Li4 Mn2 F8'\n_cell_volume 159.4290\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3002 0.3790 0.1656 1\n Li Li1 1 0.0242 0.9758 0.5000 1\n Li Li2 1 0.0225 0.9775 0.0000 1\n Li Li3 1 0.6210 0.6998 0.8344 1\n Mn Mn4 1 0.4094 0.2864 0.6745 1\n Mn Mn5 1 0.7136 0.5906 0.3255 1\n F F6 1 0.3527 0.1055 0.9508 1\n F F7 1 0.1505 0.3015 0.4265 1\n F F8 1 0.2660 0.7124 0.7411 1\n F F9 1 0.7944 0.2639 0.7468 1\n F F10 1 0.7361 0.2056 0.2532 1\n F F11 1 0.2876 0.7340 0.2589 1\n F F12 1 0.6985 0.8495 0.5735 1\n F F13 1 0.8945 0.6473 0.0492 1\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2F8\n_chemical_formula_sum \"Li4 Mn2 F8\"\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1753 0.0087 0.1656 1.0000\n Li Li2 1.0000 0.4149 0.4114 0.5000 1.0000\n Li Li3 1.0000 0.4219 0.4144 0.0000 1.0000\n Li Li4 1.0000 0.6210 0.6998 0.8344 1.0000\n Mn Mn1 1.0000 0.4094 0.2864 0.6745 1.0000\n Mn Mn2 1.0000 0.7316 0.8325 0.3255 1.0000\n F F1 1.0000 0.3527 0.1055 0.9508 1.0000\n F F2 1.0000 0.3327 0.0702 0.4265 1.0000\n F F3 1.0000 0.2660 0.7124 0.7411 1.0000\n F F4 1.0000 0.7944 0.2639 0.7468 1.0000\n F F5 1.0000 0.7361 0.2056 0.2532 1.0000\n F F6 1.0000 0.1623 0.6650 0.2589 1.0000\n F F7 1.0000 0.7263 0.5797 0.5735 1.0000\n F F8 1.0000 0.8945 0.6473 0.0492 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4ef5db65-dcc5-4073-b265-6fce759460dc", "mp_id": "mp-755926", "action_prompt": "Rotate all surrounding atoms within 2.5710 angstrom of the center atom at index 4 by 227.9384 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3CoO3\n_chemical_formula_sum 'Li6 Co2 O6'\n_cell_volume 141.0802\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9144 0.4738 0.2017 1\n Li Li1 1 0.8721 0.9932 0.7913 1\n Li Li2 1 0.5547 0.7349 0.9907 1\n Li Li3 1 0.4453 0.2651 0.0093 1\n Li Li4 1 0.1279 0.0068 0.2087 1\n Li Li5 1 0.0856 0.5262 0.7983 1\n Co Co6 1 0.6505 0.2880 0.5007 1\n Co Co7 1 0.3495 0.7120 0.4993 1\n O O8 1 0.7647 0.0674 0.1651 1\n O O9 1 0.7496 0.3590 0.8406 1\n O O10 1 0.7103 0.6555 0.5255 1\n O O11 1 0.2897 0.3445 0.4745 1\n O O12 1 0.2504 0.6410 0.1594 1\n O O13 1 0.2353 0.9326 0.8349 1\n", "output": "data_image0\n_chemical_formula_structural Li6Co2O6\n_chemical_formula_sum \"Li6 Co2 O6\"\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9144 0.4738 0.2017 1.0000\n Li Li2 1.0000 0.8721 0.9932 0.7913 1.0000\n Li Li3 1.0000 0.5547 0.7349 0.9907 1.0000\n Li Li4 1.0000 0.4453 0.2651 0.0093 1.0000\n Li Li5 1.0000 0.1279 0.0068 0.2087 1.0000\n Li Li6 1.0000 0.7490 0.0366 0.7732 1.0000\n Co Co1 1.0000 0.6505 0.2880 0.5007 1.0000\n Co Co2 1.0000 0.3495 0.7120 0.4993 1.0000\n O O1 1.0000 0.7386 0.3406 0.7371 1.0000\n O O2 1.0000 0.7496 0.3590 0.8406 1.0000\n O O3 1.0000 0.7103 0.6555 0.5255 1.0000\n O O4 1.0000 0.8402 0.1909 0.1529 1.0000\n O O5 1.0000 0.1006 0.7220 0.3291 1.0000\n O O6 1.0000 0.6355 0.4672 0.8606 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "94e3f54e-8aff-4f14-9d4d-b37a0bcfd4e6", "mp_id": "mp-755997", "action_prompt": "Rotate all surrounding atoms within 3.5400 angstrom of the center atom at index 8 by 141.7127 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum 'Fe6 O7 F5'\n_cell_volume 207.2284\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5114 0.8188 0.6672 1\n Fe Fe1 1 0.4601 0.4821 0.9939 1\n Fe Fe2 1 0.5544 0.1873 0.3323 1\n Fe Fe3 1 0.9804 0.3420 0.6738 1\n Fe Fe4 1 0.9843 0.6538 0.3320 1\n Fe Fe5 1 0.0214 0.0143 0.0007 1\n O O6 1 0.8146 0.3754 0.4452 1\n O O7 1 0.6972 0.2132 0.0920 1\n O O8 1 0.6816 0.5269 0.7785 1\n O O9 1 0.6969 0.8720 0.4373 1\n O O10 1 0.3040 0.4643 0.2268 1\n O O11 1 0.3030 0.7905 0.9004 1\n O O12 1 0.1871 0.2872 0.8868 1\n F F13 1 0.8046 0.0279 0.7646 1\n F F14 1 0.8121 0.7208 0.1001 1\n F F15 1 0.3015 0.1310 0.5653 1\n F F16 1 0.1887 0.9600 0.2369 1\n F F17 1 0.1968 0.6323 0.5662 1\n", "output": "data_image0\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum \"Fe6 O7 F5\"\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5246 0.3757 0.9925 1.0000\n Fe Fe2 1.0000 0.4916 0.3817 0.6013 1.0000\n Fe Fe3 1.0000 0.5544 0.1873 0.3323 1.0000\n Fe Fe4 1.0000 0.9424 0.7717 0.7704 1.0000\n Fe Fe5 1.0000 0.9843 0.6538 0.3320 1.0000\n Fe Fe6 1.0000 0.0214 0.0143 0.0007 1.0000\n O O1 1.0000 0.7416 0.9378 0.9520 1.0000\n O O2 1.0000 0.5467 0.3745 0.1350 1.0000\n O O3 1.0000 0.6816 0.5269 0.7785 1.0000\n O O4 1.0000 0.6771 0.5262 0.1840 1.0000\n O O5 1.0000 0.3040 0.4643 0.2268 1.0000\n O O6 1.0000 0.3526 0.2013 0.8099 1.0000\n O O7 1.0000 0.1791 0.6369 0.5904 1.0000\n F F1 1.0000 0.7474 0.9590 0.5612 1.0000\n F F2 1.0000 0.7187 0.9401 0.3605 1.0000\n F F3 1.0000 0.2220 0.0416 0.7532 1.0000\n F F4 1.0000 0.1887 0.9600 0.2369 1.0000\n F F5 1.0000 0.1725 0.6186 0.9810 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "dfe72ec5-f76c-43c0-b829-9209a4637518", "mp_id": "mp-756062", "action_prompt": "Rotate all surrounding atoms within 2.7207 angstrom of the center atom at index 10 by 248.9878 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CeFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeFeO3\n_chemical_formula_sum 'Ce4 Fe4 O12'\n_cell_volume 245.9248\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0247 0.4163 0.7500 1\n Ce Ce1 1 0.4753 0.9163 0.7500 1\n Ce Ce2 1 0.5247 0.0837 0.2500 1\n Ce Ce3 1 0.9753 0.5837 0.2500 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.0000 0.0000 0.5000 1\n Fe Fe6 1 0.5000 0.5000 0.0000 1\n Fe Fe7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.1359 0.9530 0.2500 1\n O O9 1 0.1820 0.6811 0.5681 1\n O O10 1 0.1820 0.6811 0.9319 1\n O O11 1 0.3180 0.1811 0.5681 1\n O O12 1 0.3180 0.1811 0.9319 1\n O O13 1 0.3641 0.4530 0.2500 1\n O O14 1 0.6359 0.5470 0.7500 1\n O O15 1 0.6820 0.8189 0.0681 1\n O O16 1 0.6820 0.8189 0.4319 1\n O O17 1 0.8180 0.3189 0.0681 1\n O O18 1 0.8180 0.3189 0.4319 1\n O O19 1 0.8641 0.0470 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Ce4Fe4O12\n_chemical_formula_sum \"Ce4 Fe4 O12\"\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.0247 0.5477 0.1809 1.0000\n Ce Ce2 1.0000 0.4753 0.3685 0.8338 1.0000\n Ce Ce3 1.0000 0.5247 0.0837 0.2500 1.0000\n Ce Ce4 1.0000 0.9753 0.5837 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.7556 0.7389 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.5763 0.3917 1.0000\n Fe Fe4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1359 0.9530 0.2500 1.0000\n O O2 1.0000 0.1820 0.6811 0.5681 1.0000\n O O3 1.0000 0.1820 0.6811 0.9319 1.0000\n O O4 1.0000 0.3180 0.1811 0.5681 1.0000\n O O5 1.0000 0.3180 0.1811 0.9319 1.0000\n O O6 1.0000 0.3641 0.4530 0.2500 1.0000\n O O7 1.0000 0.6359 0.5470 0.7500 1.0000\n O O8 1.0000 0.6820 0.8189 0.0681 1.0000\n O O9 1.0000 0.6820 0.8189 0.4319 1.0000\n O O10 1.0000 0.8180 0.3189 0.0681 1.0000\n O O11 1.0000 0.8180 0.3189 0.4319 1.0000\n O O12 1.0000 0.8641 0.0470 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3e334b0a-0637-41cb-af03-b4de6c11978b", "mp_id": "mp-756382", "action_prompt": "Rotate all surrounding atoms within 3.1998 angstrom of the center atom at index 6 by 147.7597 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sr3WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WO6\n_chemical_formula_sum 'Sr6 W2 O12'\n_cell_volume 321.8498\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0644 0.2533 0.5628 1\n Sr Sr1 1 0.4372 0.9356 0.7467 1\n Sr Sr2 1 0.7467 0.4372 0.9356 1\n Sr Sr3 1 0.2533 0.5628 0.0644 1\n Sr Sr4 1 0.5628 0.0644 0.2533 1\n Sr Sr5 1 0.9356 0.7467 0.4372 1\n W W6 1 0.5000 0.5000 0.5000 1\n W W7 1 0.0000 -0.0000 -0.0000 1\n O O8 1 0.0675 0.2695 0.9418 1\n O O9 1 0.0582 0.9325 0.7305 1\n O O10 1 0.4534 0.5729 0.7698 1\n O O11 1 0.7305 0.0582 0.9325 1\n O O12 1 0.2302 0.5466 0.4271 1\n O O13 1 0.4271 0.2302 0.5466 1\n O O14 1 0.5729 0.7698 0.4534 1\n O O15 1 0.7698 0.4534 0.5729 1\n O O16 1 0.2695 0.9418 0.0675 1\n O O17 1 0.5466 0.4271 0.2302 1\n O O18 1 0.9418 0.0675 0.2695 1\n O O19 1 0.9325 0.7305 0.0582 1\n", "output": "data_image0\n_chemical_formula_structural Sr6W2O12\n_chemical_formula_sum \"Sr6 W2 O12\"\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0644 0.2533 0.5628 1.0000\n Sr Sr2 1.0000 0.4372 0.9356 0.7467 1.0000\n Sr Sr3 1.0000 0.7467 0.4372 0.9356 1.0000\n Sr Sr4 1.0000 0.2533 0.5628 0.0644 1.0000\n Sr Sr5 1.0000 0.5628 0.0644 0.2533 1.0000\n Sr Sr6 1.0000 0.9356 0.7467 0.4372 1.0000\n W W1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0675 0.2695 0.9418 1.0000\n O O2 1.0000 0.0582 0.9325 0.7305 1.0000\n O O3 1.0000 0.4379 0.5811 0.2372 1.0000\n O O4 1.0000 0.7305 0.0582 0.9325 1.0000\n O O5 1.0000 0.2297 0.4209 0.5356 1.0000\n O O6 1.0000 0.4444 0.7575 0.6053 1.0000\n O O7 1.0000 0.5556 0.2425 0.3947 1.0000\n O O8 1.0000 0.7703 0.5791 0.4644 1.0000\n O O9 1.0000 0.2695 0.9418 0.0675 1.0000\n O O10 1.0000 0.5621 0.4189 0.7628 1.0000\n O O11 1.0000 0.9418 0.0675 0.2695 1.0000\n O O12 1.0000 0.9325 0.7305 0.0582 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "74865df7-e846-4097-869d-5d4aafeb1ee3", "mp_id": "mp-756670", "action_prompt": "Rotate all surrounding atoms within 3.0013 angstrom of the center atom at index 9 by 161.3377 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Eu2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Pb2O7\n_chemical_formula_sum 'Eu4 Pb4 O14'\n_cell_volume 316.0471\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.6250 0.6250 0.1250 1\n Eu Eu1 1 0.6250 0.6250 0.6250 1\n Eu Eu2 1 0.6250 0.1250 0.6250 1\n Eu Eu3 1 0.1250 0.6250 0.6250 1\n Pb Pb4 1 0.1250 0.1250 0.1250 1\n Pb Pb5 1 0.6250 0.1250 0.1250 1\n Pb Pb6 1 0.1250 0.6250 0.1250 1\n Pb Pb7 1 0.1250 0.1250 0.6250 1\n O O8 1 0.0310 0.4690 0.4690 1\n O O9 1 0.7809 0.7809 0.2191 1\n O O10 1 0.7810 0.2190 0.2190 1\n O O11 1 0.4690 0.0310 0.4690 1\n O O12 1 0.7500 0.7500 0.7500 1\n O O13 1 0.0309 0.0309 0.4691 1\n O O14 1 0.0310 0.4690 0.0310 1\n O O15 1 0.2190 0.7810 0.2190 1\n O O16 1 0.2191 0.2191 0.7809 1\n O O17 1 0.7810 0.2190 0.7810 1\n O O18 1 0.5000 0.5000 0.5000 1\n O O19 1 0.4690 0.0310 0.0310 1\n O O20 1 0.4691 0.4691 0.0309 1\n O O21 1 0.2190 0.7810 0.7810 1\n", "output": "data_image0\n_chemical_formula_structural Eu4Pb4O14\n_chemical_formula_sum \"Eu4 Pb4 O14\"\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.3746 0.8790 0.3718 1.0000\n Eu Eu2 1.0000 0.8051 0.0487 0.8415 1.0000\n Eu Eu3 1.0000 0.6250 0.1250 0.6250 1.0000\n Eu Eu4 1.0000 0.1250 0.6250 0.6250 1.0000\n Pb Pb1 1.0000 0.1250 0.1250 0.1250 1.0000\n Pb Pb2 1.0000 0.8313 0.2961 0.5415 1.0000\n Pb Pb3 1.0000 0.8746 0.8790 0.3718 1.0000\n Pb Pb4 1.0000 0.1250 0.1250 0.6250 1.0000\n O O1 1.0000 0.9073 0.1259 0.0599 1.0000\n O O2 1.0000 0.7809 0.7809 0.2191 1.0000\n O O3 1.0000 0.7810 0.2190 0.2190 1.0000\n O O4 1.0000 0.8693 0.4913 0.2086 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n O O6 1.0000 0.0309 0.0309 0.4691 1.0000\n O O7 1.0000 0.5302 0.9772 0.5245 1.0000\n O O8 1.0000 0.2190 0.7810 0.2190 1.0000\n O O9 1.0000 0.2191 0.2191 0.7809 1.0000\n O O10 1.0000 0.7810 0.2190 0.7810 1.0000\n O O11 1.0000 0.5000 0.5000 0.5000 1.0000\n O O12 1.0000 0.4922 0.3426 0.6732 1.0000\n O O13 1.0000 0.4691 0.4691 0.0309 1.0000\n O O14 1.0000 0.2190 0.7810 0.7810 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "017b38c8-87eb-4060-9d8f-d15bfa8d8dd5", "mp_id": "mp-756859", "action_prompt": "Rotate all surrounding atoms within 2.4503 angstrom of the center atom at index 7 by 257.2415 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3V2CoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V2CoO6\n_chemical_formula_sum 'Li3 V2 Co1 O6'\n_cell_volume 111.7297\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.6638 0.6638 0.6651 1\n Li Li2 1 0.3362 0.3362 0.3349 1\n V V3 1 0.6630 0.6630 0.1740 1\n V V4 1 0.3370 0.3370 0.8260 1\n Co Co5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1685 0.1685 0.3988 1\n O O7 1 0.8268 0.8268 0.0661 1\n O O8 1 0.8315 0.8315 0.6012 1\n O O9 1 0.4909 0.4909 0.7543 1\n O O10 1 0.5091 0.5091 0.2457 1\n O O11 1 0.1732 0.1732 0.9339 1\n", "output": "data_image0\n_chemical_formula_structural Li3V2CoO6\n_chemical_formula_sum \"Li3 V2 Co1 O6\"\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4965 0.5414 0.0000 1.0000\n Li Li2 1.0000 0.6638 0.6638 0.6651 1.0000\n Li Li3 1.0000 0.8083 0.9845 0.3349 1.0000\n V V1 1.0000 0.4768 0.2181 0.1740 1.0000\n V V2 1.0000 0.4922 0.1585 0.8260 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1685 0.1685 0.3988 1.0000\n O O2 1.0000 0.8268 0.8268 0.0661 1.0000\n O O3 1.0000 0.8315 0.8315 0.6012 1.0000\n O O4 1.0000 0.4909 0.4909 0.7543 1.0000\n O O5 1.0000 0.5091 0.5091 0.2457 1.0000\n O O6 1.0000 0.1732 0.1732 0.9339 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "82eb6e67-29d7-4415-82fa-140262658bd8", "mp_id": "mp-756990", "action_prompt": "Rotate all surrounding atoms within 2.1378 angstrom of the center atom at index 7 by 119.5041 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2CrP3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrP3O10\n_chemical_formula_sum 'Li4 Cr2 P6 O20'\n_cell_volume 392.4091\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7165 0.7424 0.9591 1\n Li Li1 1 0.7424 0.7165 0.4591 1\n Li Li2 1 0.2576 0.2835 0.5409 1\n Li Li3 1 0.2835 0.2576 0.0409 1\n Cr Cr4 1 0.3363 0.6637 0.7500 1\n Cr Cr5 1 0.6637 0.3363 0.2500 1\n P P6 1 0.8028 0.4332 0.8164 1\n P P7 1 0.4332 0.8028 0.3164 1\n P P8 1 0.9572 0.0428 0.7500 1\n P P9 1 0.0428 0.9572 0.2500 1\n P P10 1 0.5668 0.1972 0.6836 1\n P P11 1 0.1972 0.5668 0.1836 1\n O O12 1 0.9787 0.8076 0.8435 1\n O O13 1 0.8076 0.9787 0.3435 1\n O O14 1 0.5571 0.9824 0.8044 1\n O O15 1 0.7161 0.4662 0.9900 1\n O O16 1 0.6327 0.5948 0.7166 1\n O O17 1 0.9824 0.5571 0.3044 1\n O O18 1 0.8253 0.1826 0.8778 1\n O O19 1 0.4662 0.7161 0.4900 1\n O O20 1 0.5948 0.6327 0.2166 1\n O O21 1 0.8174 0.1747 0.6222 1\n O O22 1 0.1826 0.8253 0.3778 1\n O O23 1 0.4052 0.3673 0.7834 1\n O O24 1 0.5338 0.2839 0.5100 1\n O O25 1 0.1747 0.8174 0.1222 1\n O O26 1 0.0176 0.4429 0.6956 1\n O O27 1 0.3673 0.4052 0.2834 1\n O O28 1 0.2839 0.5338 0.0100 1\n O O29 1 0.4429 0.0176 0.1956 1\n O O30 1 0.1924 0.0213 0.6565 1\n O O31 1 0.0213 0.1924 0.1565 1\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2P6O20\n_chemical_formula_sum \"Li4 Cr2 P6 O20\"\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7165 0.7424 0.9591 1.0000\n Li Li2 1.0000 0.7424 0.7165 0.4591 1.0000\n Li Li3 1.0000 0.2576 0.2835 0.5409 1.0000\n Li Li4 1.0000 0.2835 0.2576 0.0409 1.0000\n Cr Cr1 1.0000 0.3363 0.6637 0.7500 1.0000\n Cr Cr2 1.0000 0.6637 0.3363 0.2500 1.0000\n P P1 1.0000 0.8028 0.4332 0.8164 1.0000\n P P2 1.0000 0.4332 0.8028 0.3164 1.0000\n P P3 1.0000 0.9572 0.0428 0.7500 1.0000\n P P4 1.0000 0.0428 0.9572 0.2500 1.0000\n P P5 1.0000 0.5668 0.1972 0.6836 1.0000\n P P6 1.0000 0.1972 0.5668 0.1836 1.0000\n O O1 1.0000 0.9787 0.8076 0.8435 1.0000\n O O2 1.0000 0.8076 0.9787 0.3435 1.0000\n O O3 1.0000 0.5571 0.9824 0.8044 1.0000\n O O4 1.0000 0.7161 0.4662 0.9900 1.0000\n O O5 1.0000 0.6327 0.5948 0.7166 1.0000\n O O6 1.0000 0.9824 0.5571 0.3044 1.0000\n O O7 1.0000 0.8253 0.1826 0.8778 1.0000\n O O8 1.0000 0.2644 0.8417 0.4900 1.0000\n O O9 1.0000 0.5632 0.9427 0.2166 1.0000\n O O10 1.0000 0.8174 0.1747 0.6222 1.0000\n O O11 1.0000 0.6138 0.5407 0.3778 1.0000\n O O12 1.0000 0.4052 0.3673 0.7834 1.0000\n O O13 1.0000 0.5338 0.2839 0.5100 1.0000\n O O14 1.0000 0.1747 0.8174 0.1222 1.0000\n O O15 1.0000 0.0176 0.4429 0.6956 1.0000\n O O16 1.0000 0.3673 0.4052 0.2834 1.0000\n O O17 1.0000 0.2839 0.5338 0.0100 1.0000\n O O18 1.0000 0.4282 0.6842 0.1956 1.0000\n O O19 1.0000 0.1924 0.0213 0.6565 1.0000\n O O20 1.0000 0.0213 0.1924 0.1565 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fee530ad-62e6-4793-a3e5-93ce75b4bbe6", "mp_id": "mp-757189", "action_prompt": "Rotate all surrounding atoms within 1.9465 angstrom of the center atom at index 35 by 74.3655 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiVPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO4\n_chemical_formula_sum 'Li8 V8 P8 O32'\n_cell_volume 638.6507\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8899 0.9189 0.9301 1\n Li Li1 1 0.6101 0.9189 0.4301 1\n Li Li2 1 0.3400 0.5418 0.6702 1\n Li Li3 1 0.1600 0.5418 0.1702 1\n Li Li4 1 0.8400 0.4582 0.8298 1\n Li Li5 1 0.6600 0.4582 0.3298 1\n Li Li6 1 0.3899 0.0811 0.5699 1\n Li Li7 1 0.1101 0.0811 0.0699 1\n V V8 1 0.0996 0.8684 0.7298 1\n V V9 1 0.4004 0.8684 0.2298 1\n V V10 1 0.6288 0.6690 0.9839 1\n V V11 1 0.8712 0.6690 0.4839 1\n V V12 1 0.1288 0.3310 0.5161 1\n V V13 1 0.3712 0.3310 0.0161 1\n V V14 1 0.5996 0.1316 0.7702 1\n V V15 1 0.9004 0.1316 0.2702 1\n P P16 1 0.3579 0.8810 0.9058 1\n P P17 1 0.1421 0.8810 0.4058 1\n P P18 1 0.6057 0.6223 0.6474 1\n P P19 1 0.8943 0.6223 0.1474 1\n P P20 1 0.1057 0.3777 0.8526 1\n P P21 1 0.3943 0.3777 0.3526 1\n P P22 1 0.8579 0.1190 0.5942 1\n P P23 1 0.6421 0.1190 0.0942 1\n O O24 1 0.2039 0.9601 0.5389 1\n O O25 1 0.9282 0.8973 0.6443 1\n O O26 1 0.2961 0.9601 0.0389 1\n O O27 1 0.5718 0.8973 0.1443 1\n O O28 1 0.2728 0.8072 0.7958 1\n O O29 1 0.5392 0.8653 0.6305 1\n O O30 1 0.2272 0.8072 0.2958 1\n O O31 1 0.9608 0.8653 0.1305 1\n O O32 1 0.4402 0.6694 0.9411 1\n O O33 1 0.6824 0.6190 0.7783 1\n O O34 1 0.0598 0.6694 0.4411 1\n O O35 1 0.6858 0.6008 0.5208 1\n O O36 1 0.0144 0.5818 0.8418 1\n O O37 1 0.8176 0.6190 0.2783 1\n O O38 1 0.8142 0.6008 0.0208 1\n O O39 1 0.4856 0.5818 0.3418 1\n O O40 1 0.5144 0.4182 0.6582 1\n O O41 1 0.1858 0.3992 0.9792 1\n O O42 1 0.1824 0.3810 0.7217 1\n O O43 1 0.9856 0.4182 0.1582 1\n O O44 1 0.3142 0.3992 0.4792 1\n O O45 1 0.9402 0.3306 0.5589 1\n O O46 1 0.3176 0.3810 0.2217 1\n O O47 1 0.5598 0.3306 0.0589 1\n O O48 1 0.0392 0.1347 0.8695 1\n O O49 1 0.7728 0.1928 0.7042 1\n O O50 1 0.4608 0.1347 0.3695 1\n O O51 1 0.7272 0.1928 0.2042 1\n O O52 1 0.4282 0.1027 0.8557 1\n O O53 1 0.7039 0.0399 0.9611 1\n O O54 1 0.0718 0.1027 0.3557 1\n O O55 1 0.7961 0.0399 0.4611 1\n", "output": "data_image0\n_chemical_formula_structural Li8V8P8O32\n_chemical_formula_sum \"Li8 V8 P8 O32\"\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8899 0.9189 0.9301 1.0000\n Li Li2 1.0000 0.6101 0.9189 0.4301 1.0000\n Li Li3 1.0000 0.3400 0.5418 0.6702 1.0000\n Li Li4 1.0000 0.1600 0.5418 0.1702 1.0000\n Li Li5 1.0000 0.8400 0.4582 0.8298 1.0000\n Li Li6 1.0000 0.6600 0.4582 0.3298 1.0000\n Li Li7 1.0000 0.3899 0.0811 0.5699 1.0000\n Li Li8 1.0000 0.1101 0.0811 0.0699 1.0000\n V V1 1.0000 0.0996 0.8684 0.7298 1.0000\n V V2 1.0000 0.4004 0.8684 0.2298 1.0000\n V V3 1.0000 0.6288 0.6690 0.9839 1.0000\n V V4 1.0000 0.8712 0.6690 0.4839 1.0000\n V V5 1.0000 0.1288 0.3310 0.5161 1.0000\n V V6 1.0000 0.3712 0.3310 0.0161 1.0000\n V V7 1.0000 0.5996 0.1316 0.7702 1.0000\n V V8 1.0000 0.9004 0.1316 0.2702 1.0000\n P P1 1.0000 0.3579 0.8810 0.9058 1.0000\n P P2 1.0000 0.1421 0.8810 0.4058 1.0000\n P P3 1.0000 0.6057 0.8205 0.5388 1.0000\n P P4 1.0000 0.8943 0.6223 0.1474 1.0000\n P P5 1.0000 0.1057 0.3777 0.8526 1.0000\n P P6 1.0000 0.3943 0.3777 0.3526 1.0000\n P P7 1.0000 0.8579 0.1190 0.5942 1.0000\n P P8 1.0000 0.6421 0.1190 0.0942 1.0000\n O O1 1.0000 0.2039 0.9601 0.5389 1.0000\n O O2 1.0000 0.9282 0.8973 0.6443 1.0000\n O O3 1.0000 0.2961 0.9601 0.0389 1.0000\n O O4 1.0000 0.5718 0.8973 0.1443 1.0000\n O O5 1.0000 0.2728 0.8072 0.7958 1.0000\n O O6 1.0000 0.5392 0.8653 0.6305 1.0000\n O O7 1.0000 0.2272 0.8072 0.2958 1.0000\n O O8 1.0000 0.9608 0.8653 0.1305 1.0000\n O O9 1.0000 0.4402 0.6694 0.9411 1.0000\n O O10 1.0000 0.6824 0.6190 0.7783 1.0000\n O O11 1.0000 0.0598 0.6694 0.4411 1.0000\n O O12 1.0000 0.6858 0.6008 0.5208 1.0000\n O O13 1.0000 0.0144 0.5818 0.8418 1.0000\n O O14 1.0000 0.8176 0.6190 0.2783 1.0000\n O O15 1.0000 0.8142 0.6008 0.0208 1.0000\n O O16 1.0000 0.4856 0.5818 0.3418 1.0000\n O O17 1.0000 0.5144 0.4182 0.6582 1.0000\n O O18 1.0000 0.1858 0.3992 0.9792 1.0000\n O O19 1.0000 0.1824 0.3810 0.7217 1.0000\n O O20 1.0000 0.9856 0.4182 0.1582 1.0000\n O O21 1.0000 0.3142 0.3992 0.4792 1.0000\n O O22 1.0000 0.9402 0.3306 0.5589 1.0000\n O O23 1.0000 0.3176 0.3810 0.2217 1.0000\n O O24 1.0000 0.5598 0.3306 0.0589 1.0000\n O O25 1.0000 0.0392 0.1347 0.8695 1.0000\n O O26 1.0000 0.7728 0.1928 0.7042 1.0000\n O O27 1.0000 0.4608 0.1347 0.3695 1.0000\n O O28 1.0000 0.7272 0.1928 0.2042 1.0000\n O O29 1.0000 0.4282 0.1027 0.8557 1.0000\n O O30 1.0000 0.7039 0.0399 0.9611 1.0000\n O O31 1.0000 0.0718 0.1027 0.3557 1.0000\n O O32 1.0000 0.7961 0.0399 0.4611 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6f4e91bc-2921-431c-bdf9-78a802a4b694", "mp_id": "mp-757311", "action_prompt": "Rotate all surrounding atoms within 2.0915 angstrom of the center atom at index 38 by 257.1708 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Fe3(Si3O8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3(Si3O8)2\n_chemical_formula_sum 'Li4 Fe6 Si12 O32'\n_cell_volume 651.6561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8587 0.8882 0.4689 1\n Li Li1 1 0.8363 0.5787 0.8146 1\n Li Li2 1 0.1637 0.4213 0.1854 1\n Li Li3 1 0.1413 0.1118 0.5311 1\n Fe Fe4 1 0.4205 0.8578 0.4737 1\n Fe Fe5 1 0.8494 0.8926 0.0905 1\n Fe Fe6 1 0.3476 0.8765 0.1106 1\n Fe Fe7 1 0.6524 0.1235 0.8894 1\n Fe Fe8 1 0.1506 0.1074 0.9095 1\n Fe Fe9 1 0.5795 0.1422 0.5263 1\n Si Si10 1 0.9945 0.8610 0.7582 1\n Si Si11 1 0.5487 0.8670 0.7670 1\n Si Si12 1 0.2173 0.6797 0.9333 1\n Si Si13 1 0.2527 0.6171 0.3498 1\n Si Si14 1 0.6447 0.6000 0.1344 1\n Si Si15 1 0.7923 0.5989 0.3868 1\n Si Si16 1 0.2077 0.4011 0.6132 1\n Si Si17 1 0.3553 0.4000 0.8656 1\n Si Si18 1 0.7473 0.3829 0.6502 1\n Si Si19 1 0.7827 0.3203 0.0667 1\n Si Si20 1 0.4513 0.1330 0.2330 1\n Si Si21 1 0.0055 0.1390 0.2418 1\n O O22 1 0.9457 0.9773 0.8665 1\n O O23 1 0.4511 0.9750 0.8828 1\n O O24 1 0.1346 0.9124 0.6026 1\n O O25 1 0.5415 0.9338 0.6143 1\n O O26 1 0.7874 0.8083 0.7467 1\n O O27 1 0.0712 0.7084 0.8336 1\n O O28 1 0.2687 0.7824 0.3415 1\n O O29 1 0.4424 0.7185 0.8294 1\n O O30 1 0.6518 0.7617 0.0703 1\n O O31 1 0.7147 0.7588 0.4076 1\n O O32 1 0.1325 0.7674 0.0627 1\n O O33 1 0.2410 0.5077 0.9832 1\n O O34 1 0.2424 0.4431 0.7491 1\n O O35 1 0.0396 0.5668 0.3488 1\n O O36 1 0.4074 0.5609 0.2049 1\n O O37 1 0.3050 0.5213 0.4824 1\n O O38 1 0.6950 0.4787 0.5176 1\n O O39 1 0.5926 0.4391 0.7951 1\n O O40 1 0.9604 0.4332 0.6512 1\n O O41 1 0.7576 0.5569 0.2509 1\n O O42 1 0.7590 0.4923 0.0168 1\n O O43 1 0.8675 0.2326 0.9373 1\n O O44 1 0.2853 0.2412 0.5924 1\n O O45 1 0.3482 0.2383 0.9297 1\n O O46 1 0.5576 0.2815 0.1706 1\n O O47 1 0.7313 0.2176 0.6585 1\n O O48 1 0.9288 0.2916 0.1664 1\n O O49 1 0.2126 0.1917 0.2533 1\n O O50 1 0.4585 0.0662 0.3857 1\n O O51 1 0.8654 0.0876 0.3974 1\n O O52 1 0.5489 0.0250 0.1172 1\n O O53 1 0.0543 0.0227 0.1335 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe6Si12O32\n_chemical_formula_sum \"Li4 Fe6 Si12 O32\"\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8587 0.8882 0.4689 1.0000\n Li Li2 1.0000 0.8363 0.5787 0.8146 1.0000\n Li Li3 1.0000 0.1637 0.4213 0.1854 1.0000\n Li Li4 1.0000 0.1413 0.1118 0.5311 1.0000\n Fe Fe1 1.0000 0.4205 0.8578 0.4737 1.0000\n Fe Fe2 1.0000 0.8494 0.8926 0.0905 1.0000\n Fe Fe3 1.0000 0.3476 0.8765 0.1106 1.0000\n Fe Fe4 1.0000 0.6524 0.1235 0.8894 1.0000\n Fe Fe5 1.0000 0.1506 0.1074 0.9095 1.0000\n Fe Fe6 1.0000 0.5795 0.1422 0.5263 1.0000\n Si Si1 1.0000 0.9945 0.8610 0.7582 1.0000\n Si Si2 1.0000 0.5487 0.8670 0.7670 1.0000\n Si Si3 1.0000 0.2173 0.6797 0.9333 1.0000\n Si Si4 1.0000 0.2527 0.6171 0.3498 1.0000\n Si Si5 1.0000 0.6447 0.6000 0.1344 1.0000\n Si Si6 1.0000 0.8099 0.3394 0.4464 1.0000\n Si Si7 1.0000 0.2077 0.4011 0.6132 1.0000\n Si Si8 1.0000 0.3553 0.4000 0.8656 1.0000\n Si Si9 1.0000 0.7472 0.6177 0.5641 1.0000\n Si Si10 1.0000 0.7827 0.3203 0.0667 1.0000\n Si Si11 1.0000 0.4513 0.1330 0.2330 1.0000\n Si Si12 1.0000 0.0055 0.1390 0.2418 1.0000\n O O1 1.0000 0.9457 0.9773 0.8665 1.0000\n O O2 1.0000 0.4511 0.9750 0.8828 1.0000\n O O3 1.0000 0.1346 0.9124 0.6026 1.0000\n O O4 1.0000 0.5415 0.9338 0.6143 1.0000\n O O5 1.0000 0.7874 0.8083 0.7467 1.0000\n O O6 1.0000 0.0712 0.7084 0.8336 1.0000\n O O7 1.0000 0.2687 0.7824 0.3415 1.0000\n O O8 1.0000 0.4424 0.7185 0.8294 1.0000\n O O9 1.0000 0.6518 0.7617 0.0703 1.0000\n O O10 1.0000 0.7147 0.7588 0.4076 1.0000\n O O11 1.0000 0.1325 0.7674 0.0627 1.0000\n O O12 1.0000 0.2410 0.5077 0.9832 1.0000\n O O13 1.0000 0.2424 0.4431 0.7491 1.0000\n O O14 1.0000 0.0396 0.5668 0.3488 1.0000\n O O15 1.0000 0.4074 0.5609 0.2049 1.0000\n O O16 1.0000 0.3050 0.5213 0.4824 1.0000\n O O17 1.0000 0.6950 0.4787 0.5176 1.0000\n O O18 1.0000 0.5926 0.4391 0.7951 1.0000\n O O19 1.0000 0.9604 0.4332 0.6512 1.0000\n O O20 1.0000 0.7576 0.5569 0.2509 1.0000\n O O21 1.0000 0.7590 0.4923 0.0168 1.0000\n O O22 1.0000 0.8675 0.2326 0.9373 1.0000\n O O23 1.0000 0.2852 0.2412 0.5924 1.0000\n O O24 1.0000 0.3482 0.2383 0.9297 1.0000\n O O25 1.0000 0.5576 0.2815 0.1706 1.0000\n O O26 1.0000 0.7313 0.2176 0.6585 1.0000\n O O27 1.0000 0.9288 0.2916 0.1664 1.0000\n O O28 1.0000 0.2126 0.1917 0.2533 1.0000\n O O29 1.0000 0.4585 0.0662 0.3857 1.0000\n O O30 1.0000 0.8654 0.0876 0.3974 1.0000\n O O31 1.0000 0.5489 0.0250 0.1172 1.0000\n O O32 1.0000 0.0543 0.0227 0.1335 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1e47e8da-1b6f-499e-9aec-710520a87c9f", "mp_id": "mp-757314", "action_prompt": "Rotate all surrounding atoms within 2.0933 angstrom of the center atom at index 8 by 314.3425 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiCrPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrPO4\n_chemical_formula_sum 'Li4 Cr4 P4 O16'\n_cell_volume 305.2713\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.9497 0.3619 0.2500 1\n Cr Cr5 1 0.5503 0.8619 0.2500 1\n Cr Cr6 1 0.4496 0.1380 0.7500 1\n Cr Cr7 1 0.0504 0.6380 0.7500 1\n P P8 1 0.4634 0.1884 0.2500 1\n P P9 1 0.9634 0.3116 0.7500 1\n P P10 1 0.0366 0.6884 0.2500 1\n P P11 1 0.5366 0.8116 0.7500 1\n O O12 1 0.7637 0.1596 0.2500 1\n O O13 1 0.2637 0.3404 0.7500 1\n O O14 1 0.7363 0.6596 0.2500 1\n O O15 1 0.2363 0.8404 0.7500 1\n O O16 1 0.9029 0.1464 0.7500 1\n O O17 1 0.4028 0.3536 0.2500 1\n O O18 1 0.5971 0.6464 0.7500 1\n O O19 1 0.0972 0.8536 0.2500 1\n O O20 1 0.3404 0.1142 0.0568 1\n O O21 1 0.3404 0.1142 0.4432 1\n O O22 1 0.8404 0.3858 0.9432 1\n O O23 1 0.8404 0.3858 0.5568 1\n O O24 1 0.1596 0.6142 0.0568 1\n O O25 1 0.1596 0.6142 0.4432 1\n O O26 1 0.6596 0.8858 0.5568 1\n O O27 1 0.6596 0.8858 0.9432 1\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4P4O16\n_chemical_formula_sum \"Li4 Cr4 P4 O16\"\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 1e-06 1.0000\n Li Li2 1.0000 0.0000 8e-06 0.5000 1.0000\n Li Li3 1.0000 0.5000 0.5000 2e-06 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.9497 0.3619 0.2500 1.0000\n Cr Cr2 1.0000 0.5503 0.8619 0.2500 1.0000\n Cr Cr3 1.0000 0.4496 0.1380 0.7500 1.0000\n Cr Cr4 1.0000 0.0504 0.6380 0.7500 1.0000\n P P1 1.0000 0.4634 0.1884 0.2500 1.0000\n P P2 1.0000 0.9634 0.3116 0.7500 1.0000\n P P3 1.0000 0.0366 0.6884 0.2500 1.0000\n P P4 1.0000 0.5366 0.8116 0.7500 1.0000\n O O1 1.0000 0.6360 0.0494 0.2500 1.0000\n O O2 1.0000 0.2637 0.3404 0.7500 1.0000\n O O3 1.0000 0.7363 0.6596 0.2500 1.0000\n O O4 1.0000 0.2363 0.8404 0.7500 1.0000\n O O5 1.0000 0.9029 0.1464 0.7500 1.0000\n O O6 1.0000 0.6344 0.3278 0.2500 1.0000\n O O7 1.0000 0.5971 0.6464 0.7500 1.0000\n O O8 1.0000 0.0972 0.8536 0.2500 1.0000\n O O9 1.0000 0.2816 0.1853 0.0568 1.0000\n O O10 1.0000 0.2816 0.1853 0.4432 1.0000\n O O11 1.0000 0.8404 0.3858 0.9432 1.0000\n O O12 1.0000 0.8404 0.3858 0.5568 1.0000\n O O13 1.0000 0.1596 0.6142 0.0568 1.0000\n O O14 1.0000 0.1596 0.6142 0.4432 1.0000\n O O15 1.0000 0.6596 0.8858 0.5568 1.0000\n O O16 1.0000 0.6596 0.8858 0.9432 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "def87428-748b-4212-ab49-80a6ab0009e4", "mp_id": "mp-757440", "action_prompt": "Rotate all surrounding atoms within 2.2590 angstrom of the center atom at index 23 by 203.8301 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cr(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(SO4)2\n_chemical_formula_sum 'Cr3 S6 O24'\n_cell_volume 451.8390\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.3555 0.3555 0.3555 1\n Cr Cr1 1 0.6451 0.6451 0.6451 1\n Cr Cr2 1 0.8498 0.8498 0.8498 1\n S S3 1 0.4688 0.7455 0.0378 1\n S S4 1 0.7455 0.0378 0.4688 1\n S S5 1 0.0378 0.4688 0.7455 1\n S S6 1 0.9597 0.5359 0.2536 1\n S S7 1 0.2536 0.9597 0.5359 1\n S S8 1 0.5359 0.2536 0.9597 1\n O O9 1 0.5164 0.2958 0.1108 1\n O O10 1 0.1108 0.5164 0.2958 1\n O O11 1 0.3378 0.9453 0.0014 1\n O O12 1 0.2958 0.1108 0.5164 1\n O O13 1 0.6608 0.7136 0.0224 1\n O O14 1 0.3905 0.6095 0.2322 1\n O O15 1 0.6095 0.2322 0.3905 1\n O O16 1 0.9453 0.0014 0.3378 1\n O O17 1 0.2322 0.3905 0.6095 1\n O O18 1 0.9784 0.6783 0.0516 1\n O O19 1 0.9675 0.3518 0.2868 1\n O O20 1 0.2868 0.9675 0.3518 1\n O O21 1 0.7136 0.0224 0.6608 1\n O O22 1 0.0224 0.6608 0.7136 1\n O O23 1 0.0014 0.3378 0.9453 1\n O O24 1 0.7618 0.6259 0.3871 1\n O O25 1 0.0516 0.9784 0.6783 1\n O O26 1 0.3871 0.7618 0.6259 1\n O O27 1 0.6259 0.3871 0.7618 1\n O O28 1 0.3518 0.2868 0.9675 1\n O O29 1 0.6807 0.8931 0.5010 1\n O O30 1 0.6783 0.0516 0.9784 1\n O O31 1 0.8931 0.5010 0.6807 1\n O O32 1 0.5010 0.6807 0.8931 1\n", "output": "data_image0\n_chemical_formula_structural Cr3S6O24\n_chemical_formula_sum \"Cr3 S6 O24\"\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.3555 0.3555 0.3555 1.0000\n Cr Cr2 1.0000 0.6451 0.6451 0.6451 1.0000\n Cr Cr3 1.0000 0.8498 0.8498 0.8498 1.0000\n S S1 1.0000 0.4688 0.7455 0.0378 1.0000\n S S2 1.0000 0.7455 0.0378 0.4688 1.0000\n S S3 1.0000 0.9673 0.3320 0.1269 1.0000\n S S4 1.0000 0.9597 0.5359 0.2536 1.0000\n S S5 1.0000 0.2536 0.9597 0.5359 1.0000\n S S6 1.0000 0.5359 0.2536 0.9597 1.0000\n O O1 1.0000 0.5164 0.2958 0.1108 1.0000\n O O2 1.0000 0.1108 0.5164 0.2958 1.0000\n O O3 1.0000 0.3378 0.9453 0.0014 1.0000\n O O4 1.0000 0.2958 0.1108 0.5164 1.0000\n O O5 1.0000 0.6608 0.7136 0.0224 1.0000\n O O6 1.0000 0.3905 0.6095 0.2322 1.0000\n O O7 1.0000 0.6095 0.2322 0.3905 1.0000\n O O8 1.0000 0.9453 0.0014 0.3378 1.0000\n O O9 1.0000 0.2322 0.3905 0.6095 1.0000\n O O10 1.0000 0.9784 0.6783 0.0516 1.0000\n O O11 1.0000 0.9675 0.3518 0.2868 1.0000\n O O12 1.0000 0.2868 0.9675 0.3518 1.0000\n O O13 1.0000 0.7136 0.0224 0.6608 1.0000\n O O14 1.0000 0.0224 0.6608 0.7136 1.0000\n O O15 1.0000 0.0014 0.3378 0.9453 1.0000\n O O16 1.0000 0.7618 0.6259 0.3870 1.0000\n O O17 1.0000 0.0516 0.9784 0.6783 1.0000\n O O18 1.0000 0.3871 0.7618 0.6259 1.0000\n O O19 1.0000 0.6259 0.3871 0.7618 1.0000\n O O20 1.0000 0.3518 0.2868 0.9675 1.0000\n O O21 1.0000 0.6807 0.8931 0.5010 1.0000\n O O22 1.0000 0.6783 0.0516 0.9784 1.0000\n O O23 1.0000 0.8931 0.5010 0.6807 1.0000\n O O24 1.0000 0.5010 0.6807 0.8931 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ebf735a1-fac5-4844-b922-248f7513e029", "mp_id": "mp-757579", "action_prompt": "Rotate all surrounding atoms within 2.3294 angstrom of the center atom at index 32 by 120.6920 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Fe(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe(PO4)2\n_chemical_formula_sum 'Li12 Fe4 P8 O32'\n_cell_volume 637.5500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7464 0.8920 0.9235 1\n Li Li1 1 0.7536 0.8920 0.4235 1\n Li Li2 1 0.3472 0.7337 0.5092 1\n Li Li3 1 0.1528 0.7337 0.0092 1\n Li Li4 1 0.8641 0.6002 0.6544 1\n Li Li5 1 0.6359 0.6002 0.1544 1\n Li Li6 1 0.3641 0.3998 0.8456 1\n Li Li7 1 0.1359 0.3998 0.3456 1\n Li Li8 1 0.6528 0.2663 0.4908 1\n Li Li9 1 0.8472 0.2663 0.9908 1\n Li Li10 1 0.2464 0.1080 0.5765 1\n Li Li11 1 0.2536 0.1080 0.0765 1\n Fe Fe12 1 0.2086 0.8107 0.7927 1\n Fe Fe13 1 0.2914 0.8107 0.2927 1\n Fe Fe14 1 0.7086 0.1893 0.7073 1\n Fe Fe15 1 0.7914 0.1893 0.2073 1\n P P16 1 0.7504 0.9325 0.6276 1\n P P17 1 0.7496 0.9325 0.1276 1\n P P18 1 0.7739 0.5939 0.8566 1\n P P19 1 0.7261 0.5939 0.3566 1\n P P20 1 0.2739 0.4061 0.6434 1\n P P21 1 0.2261 0.4061 0.1434 1\n P P22 1 0.2504 0.0675 0.8724 1\n P P23 1 0.2496 0.0675 0.3724 1\n O O24 1 0.5260 0.9672 0.6967 1\n O O25 1 0.9740 0.9672 0.1967 1\n O O26 1 0.3548 0.9022 0.9160 1\n O O27 1 0.1452 0.9022 0.4160 1\n O O28 1 0.6379 0.8487 0.5579 1\n O O29 1 0.8621 0.8487 0.0579 1\n O O30 1 0.9977 0.8404 0.6768 1\n O O31 1 0.5023 0.8404 0.1768 1\n O O32 1 0.5030 0.6726 0.8138 1\n O O33 1 0.9309 0.7167 0.8980 1\n O O34 1 0.9970 0.6726 0.3138 1\n O O35 1 0.5691 0.7167 0.3980 1\n O O36 1 0.1879 0.5510 0.5736 1\n O O37 1 0.3121 0.5510 0.0736 1\n O O38 1 0.9747 0.5642 0.7841 1\n O O39 1 0.4747 0.4358 0.7159 1\n O O40 1 0.5253 0.5642 0.2841 1\n O O41 1 0.0253 0.4358 0.2159 1\n O O42 1 0.6879 0.4490 0.9264 1\n O O43 1 0.8121 0.4490 0.4264 1\n O O44 1 0.4309 0.2833 0.6020 1\n O O45 1 0.0030 0.3274 0.6862 1\n O O46 1 0.0691 0.2833 0.1020 1\n O O47 1 0.4970 0.3274 0.1862 1\n O O48 1 0.4977 0.1596 0.8232 1\n O O49 1 0.0023 0.1596 0.3232 1\n O O50 1 0.1379 0.1513 0.9421 1\n O O51 1 0.3621 0.1513 0.4421 1\n O O52 1 0.8548 0.0978 0.5840 1\n O O53 1 0.6452 0.0978 0.0840 1\n O O54 1 0.0260 0.0328 0.8033 1\n O O55 1 0.4740 0.0328 0.3033 1\n", "output": "data_image0\n_chemical_formula_structural Li12Fe4P8O32\n_chemical_formula_sum \"Li12 Fe4 P8 O32\"\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7464 0.8920 0.9235 1.0000\n Li Li2 1.0000 0.7536 0.8920 0.4235 1.0000\n Li Li3 1.0000 0.3472 0.7337 0.5092 1.0000\n Li Li4 1.0000 0.1528 0.7337 0.0092 1.0000\n Li Li5 1.0000 0.8641 0.6002 0.6544 1.0000\n Li Li6 1.0000 0.6359 0.6002 0.1544 1.0000\n Li Li7 1.0000 0.3641 0.3998 0.8456 1.0000\n Li Li8 1.0000 0.1359 0.3998 0.3456 1.0000\n Li Li9 1.0000 0.6528 0.2663 0.4908 1.0000\n Li Li10 1.0000 0.8472 0.2663 0.9908 1.0000\n Li Li11 1.0000 0.2464 0.1080 0.5765 1.0000\n Li Li12 1.0000 0.2536 0.1080 0.0765 1.0000\n Fe Fe1 1.0000 0.6000 0.7655 0.9105 1.0000\n Fe Fe2 1.0000 0.2914 0.8107 0.2927 1.0000\n Fe Fe3 1.0000 0.7086 0.1893 0.7073 1.0000\n Fe Fe4 1.0000 0.7914 0.1893 0.2073 1.0000\n P P1 1.0000 0.7504 0.9325 0.6276 1.0000\n P P2 1.0000 0.7496 0.9325 0.1276 1.0000\n P P3 1.0000 0.4733 0.6490 0.7129 1.0000\n P P4 1.0000 0.7261 0.5939 0.3566 1.0000\n P P5 1.0000 0.2739 0.4061 0.6434 1.0000\n P P6 1.0000 0.2261 0.4061 0.1434 1.0000\n P P7 1.0000 0.2504 0.0675 0.8724 1.0000\n P P8 1.0000 0.2496 0.0675 0.3724 1.0000\n O O1 1.0000 0.5260 0.9672 0.6967 1.0000\n O O2 1.0000 0.9740 0.9672 0.1967 1.0000\n O O3 1.0000 0.3548 0.9022 0.9160 1.0000\n O O4 1.0000 0.1452 0.9022 0.4160 1.0000\n O O5 1.0000 0.6379 0.8487 0.5579 1.0000\n O O6 1.0000 0.8621 0.8487 0.0579 1.0000\n O O7 1.0000 0.9977 0.8404 0.6768 1.0000\n O O8 1.0000 0.5023 0.8404 0.1768 1.0000\n O O9 1.0000 0.5030 0.6726 0.8138 1.0000\n O O10 1.0000 0.9309 0.7167 0.8980 1.0000\n O O11 1.0000 0.9970 0.6726 0.3138 1.0000\n O O12 1.0000 0.5691 0.7167 0.3980 1.0000\n O O13 1.0000 0.1879 0.5510 0.5736 1.0000\n O O14 1.0000 0.3121 0.5510 0.0736 1.0000\n O O15 1.0000 0.9747 0.5642 0.7841 1.0000\n O O16 1.0000 0.4747 0.4358 0.7159 1.0000\n O O17 1.0000 0.5253 0.5642 0.2841 1.0000\n O O18 1.0000 0.0253 0.4358 0.2159 1.0000\n O O19 1.0000 0.6879 0.4490 0.9264 1.0000\n O O20 1.0000 0.8121 0.4490 0.4264 1.0000\n O O21 1.0000 0.4309 0.2833 0.6020 1.0000\n O O22 1.0000 0.0030 0.3274 0.6862 1.0000\n O O23 1.0000 0.0691 0.2833 0.1020 1.0000\n O O24 1.0000 0.4970 0.3274 0.1862 1.0000\n O O25 1.0000 0.4977 0.1596 0.8232 1.0000\n O O26 1.0000 0.0023 0.1596 0.3232 1.0000\n O O27 1.0000 0.1379 0.1513 0.9421 1.0000\n O O28 1.0000 0.3621 0.1513 0.4421 1.0000\n O O29 1.0000 0.8548 0.0978 0.5840 1.0000\n O O30 1.0000 0.6452 0.0978 0.0840 1.0000\n O O31 1.0000 0.0260 0.0328 0.8033 1.0000\n O O32 1.0000 0.4740 0.0328 0.3033 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a30e23cc-3801-460d-a557-0bea202d31fc", "mp_id": "mp-757665", "action_prompt": "Rotate all surrounding atoms within 1.9157 angstrom of the center atom at index 26 by 178.1886 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiNiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiPO4\n_chemical_formula_sum 'Li4 Ni4 P4 O16'\n_cell_volume 366.1443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7861 0.6691 0.2705 1\n Li Li1 1 0.6691 0.7861 0.7705 1\n Li Li2 1 0.3309 0.2139 0.2295 1\n Li Li3 1 0.2139 0.3309 0.7295 1\n Ni Ni4 1 0.9296 0.3766 0.0885 1\n Ni Ni5 1 0.6234 0.0704 0.4115 1\n Ni Ni6 1 0.3766 0.9296 0.5885 1\n Ni Ni7 1 0.0704 0.6234 0.9115 1\n P P8 1 0.2991 0.7351 0.3772 1\n P P9 1 0.2649 0.7009 0.1228 1\n P P10 1 0.7351 0.2991 0.8772 1\n P P11 1 0.7009 0.2649 0.6228 1\n O O12 1 0.4384 0.9161 0.3110 1\n O O13 1 0.9161 0.4384 0.8110 1\n O O14 1 0.2027 0.0186 0.1310 1\n O O15 1 0.5687 0.5552 0.1439 1\n O O16 1 0.3773 0.8170 0.4663 1\n O O17 1 0.0186 0.2027 0.6310 1\n O O18 1 0.5552 0.5687 0.6439 1\n O O19 1 0.8170 0.3773 0.9663 1\n O O20 1 0.1830 0.6227 0.0337 1\n O O21 1 0.4448 0.4313 0.3561 1\n O O22 1 0.9814 0.7973 0.3690 1\n O O23 1 0.6227 0.1830 0.5337 1\n O O24 1 0.4313 0.4448 0.8561 1\n O O25 1 0.7973 0.9814 0.8690 1\n O O26 1 0.0839 0.5616 0.1890 1\n O O27 1 0.5616 0.0839 0.6890 1\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3104 0.6919 0.1152 1.0000\n Li Li2 1.0000 0.6691 0.7861 0.7705 1.0000\n Li Li3 1.0000 0.3309 0.2139 0.2295 1.0000\n Li Li4 1.0000 0.2139 0.3309 0.7295 1.0000\n Ni Ni1 1.0000 0.9296 0.3766 0.0885 1.0000\n Ni Ni2 1.0000 0.6234 0.0704 0.4115 1.0000\n Ni Ni3 1.0000 0.3766 0.9296 0.5885 1.0000\n Ni Ni4 1.0000 0.0704 0.6234 0.9115 1.0000\n P P1 1.0000 0.2991 0.7351 0.3772 1.0000\n P P2 1.0000 0.8412 0.6812 0.2572 1.0000\n P P3 1.0000 0.7351 0.2991 0.8772 1.0000\n P P4 1.0000 0.7009 0.2649 0.6228 1.0000\n O O1 1.0000 0.4384 0.9161 0.3110 1.0000\n O O2 1.0000 0.9161 0.4384 0.8110 1.0000\n O O3 1.0000 0.2027 0.0186 0.1310 1.0000\n O O4 1.0000 0.5687 0.5552 0.1439 1.0000\n O O5 1.0000 0.3773 0.8170 0.4663 1.0000\n O O6 1.0000 0.0186 0.2027 0.6310 1.0000\n O O7 1.0000 0.5552 0.5687 0.6439 1.0000\n O O8 1.0000 0.8170 0.3773 0.9663 1.0000\n O O9 1.0000 0.1830 0.6227 0.0337 1.0000\n O O10 1.0000 0.4448 0.4313 0.3561 1.0000\n O O11 1.0000 0.9814 0.7973 0.3690 1.0000\n O O12 1.0000 0.6227 0.1830 0.5337 1.0000\n O O13 1.0000 0.4313 0.4448 0.8561 1.0000\n O O14 1.0000 0.7973 0.9814 0.8690 1.0000\n O O15 1.0000 0.0839 0.5616 0.1890 1.0000\n O O16 1.0000 0.5616 0.0839 0.6890 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5ca0cfae-9ac4-44a5-90ed-920fc30f1e66", "mp_id": "mp-757787", "action_prompt": "Rotate all surrounding atoms within 2.9473 angstrom of the center atom at index 2 by 180.5259 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2VOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VOF3\n_chemical_formula_sum 'Li4 V2 O2 F6'\n_cell_volume 150.2919\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3462 0.9593 0.7546 1\n Li Li1 1 0.0626 0.6527 0.2678 1\n Li Li2 1 0.9593 0.3462 0.7454 1\n Li Li3 1 0.6527 0.0626 0.2322 1\n V V4 1 0.6138 0.6138 0.7500 1\n V V5 1 0.3528 0.3528 0.2500 1\n O O6 1 0.2947 0.5126 0.9427 1\n O O7 1 0.5126 0.2946 0.5573 1\n F F8 1 0.7343 0.9953 0.8840 1\n F F9 1 0.9975 0.2717 0.3869 1\n F F10 1 0.4762 0.7302 0.4265 1\n F F11 1 0.7302 0.4762 0.0735 1\n F F12 1 0.9953 0.7343 0.6160 1\n F F13 1 0.2717 0.9975 0.1131 1\n", "output": "data_image0\n_chemical_formula_structural Li4V2O2F6\n_chemical_formula_sum \"Li4 V2 O2 F6\"\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3462 0.9593 0.7546 1.0000\n Li Li2 1.0000 0.7759 0.0352 0.2202 1.0000\n Li Li3 1.0000 0.9593 0.3462 0.7454 1.0000\n Li Li4 1.0000 0.6527 0.0626 0.2322 1.0000\n V V1 1.0000 0.6138 0.6138 0.7500 1.0000\n V V2 1.0000 0.3528 0.3528 0.2500 1.0000\n O O1 1.0000 0.1372 0.1817 0.5466 1.0000\n O O2 1.0000 0.5619 0.3960 0.9339 1.0000\n F F1 1.0000 0.1224 0.6985 0.6010 1.0000\n F F2 1.0000 0.0692 0.4173 0.1045 1.0000\n F F3 1.0000 0.4762 0.7302 0.4265 1.0000\n F F4 1.0000 0.6105 0.2098 0.4161 1.0000\n F F5 1.0000 0.6304 0.9570 0.8713 1.0000\n F F6 1.0000 0.2717 0.9975 0.1131 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f01bb9d2-6c9c-4a61-9d17-1bc964baa88d", "mp_id": "mp-758534", "action_prompt": "Rotate all surrounding atoms within 2.4266 angstrom of the center atom at index 13 by 120.2584 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe(PO3)4\n_chemical_formula_sum 'Li4 Fe4 P16 O48'\n_cell_volume 912.8800\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2005 0.9444 0.0269 1\n Li Li1 1 0.7005 0.0556 0.4731 1\n Li Li2 1 0.2995 0.9444 0.5269 1\n Li Li3 1 0.7995 0.0556 0.9731 1\n Fe Fe4 1 0.2904 0.5454 0.4378 1\n Fe Fe5 1 0.7904 0.4546 0.0622 1\n Fe Fe6 1 0.2096 0.5454 0.9378 1\n Fe Fe7 1 0.7096 0.4546 0.5622 1\n P P8 1 0.6183 0.8191 0.2596 1\n P P9 1 0.1303 0.4192 0.6933 1\n P P10 1 0.9120 0.4583 0.7075 1\n P P11 1 0.8997 0.0690 0.2220 1\n P P12 1 0.3997 0.9310 0.2780 1\n P P13 1 0.4120 0.5417 0.7925 1\n P P14 1 0.6303 0.5808 0.8067 1\n P P15 1 0.1183 0.1809 0.2404 1\n P P16 1 0.8817 0.8191 0.7596 1\n P P17 1 0.3697 0.4192 0.1933 1\n P P18 1 0.5880 0.4583 0.2075 1\n P P19 1 0.6003 0.0690 0.7220 1\n P P20 1 0.1003 0.9310 0.7780 1\n P P21 1 0.0880 0.5417 0.2925 1\n P P22 1 0.8697 0.5808 0.3067 1\n P P23 1 0.3817 0.1809 0.7404 1\n O O24 1 0.8776 0.8114 0.2953 1\n O O25 1 0.9018 0.2129 0.8210 1\n O O26 1 0.4161 0.4011 0.7285 1\n O O27 1 0.3268 0.8306 0.2267 1\n O O28 1 0.6920 0.9638 0.1449 1\n O O29 1 0.1446 0.3690 0.8351 1\n O O30 1 0.6451 0.7309 0.4097 1\n O O31 1 0.8897 0.2180 0.0627 1\n O O32 1 0.5120 0.9524 0.2218 1\n O O33 1 0.0206 0.5289 0.6273 1\n O O34 1 0.2083 0.5650 0.5800 1\n O O35 1 0.3343 0.4346 0.9105 1\n O O36 1 0.8343 0.5654 0.5895 1\n O O37 1 0.0120 0.0476 0.2782 1\n O O38 1 0.7083 0.4350 0.9200 1\n O O39 1 0.3897 0.7820 0.4373 1\n O O40 1 0.5206 0.4711 0.8727 1\n O O41 1 0.1451 0.2691 0.0903 1\n O O42 1 0.6446 0.6310 0.6649 1\n O O43 1 0.1920 0.0362 0.3551 1\n O O44 1 0.8268 0.1694 0.2733 1\n O O45 1 0.9161 0.5989 0.7715 1\n O O46 1 0.3776 0.1886 0.2047 1\n O O47 1 0.4018 0.7871 0.6790 1\n O O48 1 0.5982 0.2129 0.3210 1\n O O49 1 0.6224 0.8114 0.7953 1\n O O50 1 0.0839 0.4011 0.2285 1\n O O51 1 0.1732 0.8306 0.7267 1\n O O52 1 0.8080 0.9638 0.6449 1\n O O53 1 0.3554 0.3690 0.3351 1\n O O54 1 0.8549 0.7309 0.9097 1\n O O55 1 0.4794 0.5289 0.1273 1\n O O56 1 0.6103 0.2180 0.5627 1\n O O57 1 0.2917 0.5650 0.0800 1\n O O58 1 0.9880 0.9524 0.7218 1\n O O59 1 0.1657 0.4346 0.4105 1\n O O60 1 0.6657 0.5654 0.0895 1\n O O61 1 0.7917 0.4350 0.4200 1\n O O62 1 0.9794 0.4711 0.3727 1\n O O63 1 0.4880 0.0476 0.7782 1\n O O64 1 0.1103 0.7820 0.9373 1\n O O65 1 0.3549 0.2691 0.5903 1\n O O66 1 0.8554 0.6310 0.1649 1\n O O67 1 0.3080 0.0362 0.8551 1\n O O68 1 0.6732 0.1694 0.7733 1\n O O69 1 0.5839 0.5989 0.2715 1\n O O70 1 0.0982 0.7871 0.1790 1\n O O71 1 0.1224 0.1886 0.7047 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4P16O48\n_chemical_formula_sum \"Li4 Fe4 P16 O48\"\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2005 0.9444 0.0269 1.0000\n Li Li2 1.0000 0.7005 0.0556 0.4731 1.0000\n Li Li3 1.0000 0.2995 0.9444 0.5269 1.0000\n Li Li4 1.0000 0.7995 0.0556 0.9731 1.0000\n Fe Fe1 1.0000 0.2904 0.5454 0.4378 1.0000\n Fe Fe2 1.0000 0.7904 0.4546 0.0622 1.0000\n Fe Fe3 1.0000 0.2096 0.5454 0.9378 1.0000\n Fe Fe4 1.0000 0.7096 0.4546 0.5622 1.0000\n P P1 1.0000 0.6183 0.8191 0.2596 1.0000\n P P2 1.0000 0.1303 0.4192 0.6933 1.0000\n P P3 1.0000 0.9120 0.4583 0.7075 1.0000\n P P4 1.0000 0.8997 0.0690 0.2220 1.0000\n P P5 1.0000 0.3997 0.9310 0.2780 1.0000\n P P6 1.0000 0.4120 0.5417 0.7925 1.0000\n P P7 1.0000 0.6303 0.5808 0.8067 1.0000\n P P8 1.0000 0.1183 0.1809 0.2404 1.0000\n P P9 1.0000 0.8817 0.8191 0.7596 1.0000\n P P10 1.0000 0.3697 0.4192 0.1933 1.0000\n P P11 1.0000 0.5880 0.4583 0.2075 1.0000\n P P12 1.0000 0.6003 0.0690 0.7220 1.0000\n P P13 1.0000 0.1003 0.9310 0.7780 1.0000\n P P14 1.0000 0.0880 0.5417 0.2925 1.0000\n P P15 1.0000 0.8697 0.5808 0.3067 1.0000\n P P16 1.0000 0.3817 0.1809 0.7404 1.0000\n O O1 1.0000 0.8776 0.8114 0.2953 1.0000\n O O2 1.0000 0.9018 0.2129 0.8210 1.0000\n O O3 1.0000 0.4161 0.4140 0.9577 1.0000\n O O4 1.0000 0.3268 0.8306 0.2267 1.0000\n O O5 1.0000 0.6920 0.9638 0.1449 1.0000\n O O6 1.0000 0.1446 0.3690 0.8351 1.0000\n O O7 1.0000 0.6451 0.7309 0.4097 1.0000\n O O8 1.0000 0.8897 0.2180 0.0627 1.0000\n O O9 1.0000 0.5120 0.9524 0.2218 1.0000\n O O10 1.0000 0.0206 0.5289 0.6273 1.0000\n O O11 1.0000 0.2083 0.5650 0.5800 1.0000\n O O12 1.0000 0.3343 0.7321 0.7299 1.0000\n O O13 1.0000 0.8343 0.5654 0.5895 1.0000\n O O14 1.0000 0.0120 0.0476 0.2782 1.0000\n O O15 1.0000 0.7083 0.4350 0.9200 1.0000\n O O16 1.0000 0.3897 0.7820 0.4373 1.0000\n O O17 1.0000 0.5206 0.6714 0.7485 1.0000\n O O18 1.0000 0.1451 0.2691 0.0903 1.0000\n O O19 1.0000 0.6446 0.6310 0.6649 1.0000\n O O20 1.0000 0.1920 0.0362 0.3551 1.0000\n O O21 1.0000 0.8268 0.1694 0.2733 1.0000\n O O22 1.0000 0.9161 0.5989 0.7715 1.0000\n O O23 1.0000 0.3776 0.1886 0.2047 1.0000\n O O24 1.0000 0.4018 0.3760 0.7588 1.0000\n O O25 1.0000 0.5982 0.2129 0.3210 1.0000\n O O26 1.0000 0.6224 0.8114 0.7953 1.0000\n O O27 1.0000 0.0839 0.4011 0.2285 1.0000\n O O28 1.0000 0.1732 0.8306 0.7267 1.0000\n O O29 1.0000 0.8080 0.9638 0.6449 1.0000\n O O30 1.0000 0.3554 0.3690 0.3351 1.0000\n O O31 1.0000 0.8549 0.7309 0.9097 1.0000\n O O32 1.0000 0.4794 0.5289 0.1273 1.0000\n O O33 1.0000 0.6103 0.2180 0.5627 1.0000\n O O34 1.0000 0.2917 0.5650 0.0800 1.0000\n O O35 1.0000 0.9880 0.9524 0.7218 1.0000\n O O36 1.0000 0.1657 0.4346 0.4105 1.0000\n O O37 1.0000 0.6657 0.5654 0.0895 1.0000\n O O38 1.0000 0.7917 0.4350 0.4200 1.0000\n O O39 1.0000 0.9794 0.4711 0.3727 1.0000\n O O40 1.0000 0.4880 0.0476 0.7782 1.0000\n O O41 1.0000 0.1103 0.7820 0.9373 1.0000\n O O42 1.0000 0.3549 0.2691 0.5903 1.0000\n O O43 1.0000 0.8554 0.6310 0.1649 1.0000\n O O44 1.0000 0.3080 0.0362 0.8551 1.0000\n O O45 1.0000 0.6732 0.1694 0.7733 1.0000\n O O46 1.0000 0.5839 0.5989 0.2715 1.0000\n O O47 1.0000 0.0982 0.7871 0.1790 1.0000\n O O48 1.0000 0.1224 0.1886 0.7047 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "98dd1546-7340-4be6-8acc-27e0f2b30bb8", "mp_id": "mp-758565", "action_prompt": "Rotate all surrounding atoms within 3.8662 angstrom of the center atom at index 21 by 192.6975 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Fe2(CO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe2(CO3)4\n_chemical_formula_sum 'Li6 Fe4 C8 O24'\n_cell_volume 552.7661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1825 0.3131 0.8129 1\n Li Li1 1 0.8925 0.2539 0.0906 1\n Li Li2 1 0.3925 0.7461 0.9094 1\n Li Li3 1 0.6825 0.6869 0.1871 1\n Li Li4 1 0.6060 0.7514 0.5932 1\n Li Li5 1 0.1060 0.2486 0.4068 1\n Fe Fe6 1 0.3692 0.2969 0.1884 1\n Fe Fe7 1 0.8692 0.7031 0.8116 1\n Fe Fe8 1 0.1327 0.7998 0.6762 1\n Fe Fe9 1 0.6327 0.2002 0.3238 1\n C C10 1 0.1119 0.4974 0.0322 1\n C C11 1 0.6119 0.5026 0.9678 1\n C C12 1 0.4839 0.5264 0.3931 1\n C C13 1 0.9839 0.4736 0.6069 1\n C C14 1 0.0141 0.0298 0.8845 1\n C C15 1 0.5141 0.9702 0.1155 1\n C C16 1 0.3853 0.9988 0.5321 1\n C C17 1 0.8853 0.0012 0.4679 1\n O O18 1 0.1581 0.3646 0.1670 1\n O O19 1 0.4805 0.4747 0.9856 1\n O O20 1 0.6982 0.4087 0.0846 1\n O O21 1 0.1982 0.5913 0.9154 1\n O O22 1 0.9805 0.5253 0.0144 1\n O O23 1 0.9755 0.3626 0.5204 1\n O O24 1 0.6581 0.6354 0.8330 1\n O O25 1 0.6071 0.4520 0.3716 1\n O O26 1 0.3786 0.4837 0.3162 1\n O O27 1 0.8786 0.5163 0.6838 1\n O O28 1 0.1071 0.5480 0.6284 1\n O O29 1 0.5221 0.8342 0.0489 1\n O O30 1 0.4755 0.6374 0.4796 1\n O O31 1 0.9048 0.9183 0.9036 1\n O O32 1 0.1190 0.0080 0.7946 1\n O O33 1 0.6190 0.9920 0.2054 1\n O O34 1 0.4048 0.0817 0.0964 1\n O O35 1 0.3412 0.8667 0.6688 1\n O O36 1 0.0221 0.1658 0.9511 1\n O O37 1 0.0172 0.9729 0.4859 1\n O O38 1 0.7993 0.9022 0.5809 1\n O O39 1 0.2993 0.0978 0.4191 1\n O O40 1 0.5172 0.0271 0.5141 1\n O O41 1 0.8412 0.1333 0.3312 1\n", "output": "data_image0\n_chemical_formula_structural Li6Fe4C8O24\n_chemical_formula_sum \"Li6 Fe4 C8 O24\"\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2650 0.9386 0.8129 1.0000\n Li Li2 1.0000 0.6282 0.7773 0.0906 1.0000\n Li Li3 1.0000 0.9842 0.5033 0.9094 1.0000\n Li Li4 1.0000 0.6825 0.6869 0.1871 1.0000\n Li Li5 1.0000 0.6060 0.7514 0.5932 1.0000\n Li Li6 1.0000 0.1060 0.2486 0.4068 1.0000\n Fe Fe1 1.0000 0.1255 0.5015 0.1884 1.0000\n Fe Fe2 1.0000 0.5323 0.7651 0.8116 1.0000\n Fe Fe3 1.0000 0.2439 0.5563 0.6762 1.0000\n Fe Fe4 1.0000 0.6327 0.2002 0.3238 1.0000\n C C1 1.0000 0.3543 0.3516 0.0322 1.0000\n C C2 1.0000 0.6119 0.5026 0.9678 1.0000\n C C3 1.0000 0.4839 0.5264 0.3931 1.0000\n C C4 1.0000 0.4706 0.1844 0.6069 1.0000\n C C5 1.0000 0.4703 0.1081 0.8845 1.0000\n C C6 1.0000 0.5141 0.9702 0.1155 1.0000\n C C7 1.0000 0.3853 0.9988 0.5321 1.0000\n C C8 1.0000 0.8853 0.0012 0.4679 1.0000\n O O1 1.0000 0.3219 0.3890 0.1670 1.0000\n O O2 1.0000 0.9372 0.7345 0.9856 1.0000\n O O3 1.0000 0.6982 0.4087 0.0846 1.0000\n O O4 1.0000 0.1982 0.5913 0.9154 1.0000\n O O5 1.0000 0.5035 0.5989 0.0144 1.0000\n O O6 1.0000 0.9755 0.3626 0.5204 1.0000\n O O7 1.0000 0.6581 0.6354 0.8330 1.0000\n O O8 1.0000 0.6071 0.4520 0.3716 1.0000\n O O9 1.0000 0.0781 0.2217 0.3162 1.0000\n O O10 1.0000 0.5615 0.0506 0.6838 1.0000\n O O11 1.0000 0.3125 0.8319 0.6284 1.0000\n O O12 1.0000 0.5221 0.8342 0.0489 1.0000\n O O13 1.0000 0.4755 0.6374 0.4796 1.0000\n O O14 1.0000 0.4570 0.4935 0.9036 1.0000\n O O15 1.0000 0.3772 0.2315 0.7946 1.0000\n O O16 1.0000 0.6190 0.9920 0.2054 1.0000\n O O17 1.0000 0.4048 0.0817 0.0964 1.0000\n O O18 1.0000 0.0303 0.5595 0.6688 1.0000\n O O19 1.0000 0.4364 0.9254 0.9511 1.0000\n O O20 1.0000 0.0172 0.9729 0.4859 1.0000\n O O21 1.0000 0.7993 0.9022 0.5809 1.0000\n O O22 1.0000 0.2993 0.0978 0.4191 1.0000\n O O23 1.0000 0.5172 0.0271 0.5141 1.0000\n O O24 1.0000 0.8412 0.1333 0.3312 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9b1b1b24-ea00-40ee-a386-36def8628ecf", "mp_id": "mp-758722", "action_prompt": "Rotate all surrounding atoms within 3.2713 angstrom of the center atom at index 1 by 271.8529 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2FeCu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeCu(PO4)2\n_chemical_formula_sum 'Li4 Fe2 Cu2 P4 O16'\n_cell_volume 287.3216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Fe Fe4 1 0.7500 0.4787 0.7811 1\n Fe Fe5 1 0.2500 0.5213 0.2189 1\n Cu Cu6 1 0.2500 0.9485 0.7154 1\n Cu Cu7 1 0.7500 0.0515 0.2846 1\n P P8 1 0.2500 0.4193 0.9031 1\n P P9 1 0.7500 0.9207 0.5931 1\n P P10 1 0.2500 0.0793 0.4069 1\n P P11 1 0.7500 0.5807 0.0969 1\n O O12 1 0.7500 0.7078 0.9536 1\n O O13 1 0.2500 0.7496 0.8984 1\n O O14 1 0.0415 0.2940 0.8350 1\n O O15 1 0.4585 0.2940 0.8350 1\n O O16 1 0.5484 0.7756 0.6656 1\n O O17 1 0.9516 0.7756 0.6656 1\n O O18 1 0.7500 0.2442 0.5963 1\n O O19 1 0.2500 0.1938 0.5515 1\n O O20 1 0.7500 0.8062 0.4485 1\n O O21 1 0.2500 0.7558 0.4037 1\n O O22 1 0.0484 0.2244 0.3344 1\n O O23 1 0.4516 0.2244 0.3344 1\n O O24 1 0.5415 0.7060 0.1650 1\n O O25 1 0.9585 0.7060 0.1650 1\n O O26 1 0.7500 0.2504 0.1016 1\n O O27 1 0.2500 0.2922 0.0464 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe2Cu2P4O16\n_chemical_formula_sum \"Li4 Fe2 Cu2 P4 O16\"\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4838 0.6413 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.4787 0.7811 1.0000\n Fe Fe2 1.0000 0.2500 0.5213 0.2189 1.0000\n Cu Cu1 1.0000 0.2573 0.3183 0.7154 1.0000\n Cu Cu2 1.0000 0.5587 0.6679 0.2846 1.0000\n P P1 1.0000 0.8520 0.2926 0.9031 1.0000\n P P2 1.0000 0.7500 0.9207 0.5931 1.0000\n P P3 1.0000 0.2500 0.0793 0.4069 1.0000\n P P4 1.0000 0.9639 0.6937 0.0969 1.0000\n O O1 1.0000 0.0948 0.6583 0.9536 1.0000\n O O2 1.0000 0.1091 0.3035 0.8984 1.0000\n O O3 1.0000 0.0415 0.2940 0.8350 1.0000\n O O4 1.0000 0.7586 0.0242 0.8350 1.0000\n O O5 1.0000 0.5484 0.7756 0.6656 1.0000\n O O6 1.0000 0.9516 0.7756 0.6656 1.0000\n O O7 1.0000 0.7500 0.2442 0.5963 1.0000\n O O8 1.0000 0.2500 0.1938 0.5515 1.0000\n O O9 1.0000 0.7500 0.8062 0.4485 1.0000\n O O10 1.0000 0.2500 0.7558 0.4037 1.0000\n O O11 1.0000 0.0484 0.2244 0.3344 1.0000\n O O12 1.0000 0.4516 0.2244 0.3344 1.0000\n O O13 1.0000 0.0574 0.9620 0.1650 1.0000\n O O14 1.0000 0.9585 0.7060 0.1650 1.0000\n O O15 1.0000 0.7069 0.6828 0.1016 1.0000\n O O16 1.0000 0.7212 0.3279 0.0464 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0dab0f99-b7df-4fb1-a64c-0a84de023304", "mp_id": "mp-758858", "action_prompt": "Rotate all surrounding atoms within 3.8506 angstrom of the center atom at index 0 by 113.7991 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 222.1654\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 0.2558 1.0000 1\n Li Li1 1 1.0000 0.7558 1.0000 1\n Li Li2 1 0.3333 0.3275 0.3333 1\n Li Li3 1 0.3333 0.8275 0.3334 1\n Li Li4 1 0.6665 0.1788 0.6670 1\n Li Li5 1 0.6665 0.6788 0.6670 1\n Li Li6 1 0.6669 0.4045 0.6663 1\n Li Li7 1 0.6669 0.9045 0.6663 1\n V V8 1 0.9963 0.9957 0.0074 1\n V V9 1 0.3371 0.5876 0.3259 1\n V V10 1 0.9963 0.4956 0.0075 1\n V V11 1 0.3371 0.0878 0.3259 1\n O O12 1 0.5004 0.1172 0.9992 1\n O O13 1 0.5004 0.6172 0.9992 1\n O O14 1 0.8330 0.4661 0.3342 1\n O O15 1 0.8330 0.9661 0.3341 1\n O O16 1 0.5038 0.3851 0.9924 1\n O O17 1 0.5038 0.8851 0.9924 1\n O O18 1 0.8296 0.1982 0.3410 1\n O O19 1 0.8295 0.6982 0.3410 1\n F F20 1 0.1666 0.0417 0.6666 1\n F F21 1 0.1666 0.5417 0.6666 1\n F F22 1 0.1666 0.2917 0.6667 1\n F F23 1 0.1666 0.7917 0.6667 1\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F4\n_chemical_formula_sum \"Li8 V4 O8 F4\"\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 0.2558 1.0000 1.0000\n Li Li2 1.0000 1.0000 0.7558 1.0000 1.0000\n Li Li3 1.0000 0.7474 0.1580 0.6955 1.0000\n Li Li4 1.0000 0.3333 0.8275 0.3334 1.0000\n Li Li5 1.0000 0.3744 0.0941 0.3477 1.0000\n Li Li6 1.0000 0.6665 0.6788 0.6670 1.0000\n Li Li7 1.0000 0.3729 0.3197 0.3479 1.0000\n Li Li8 1.0000 0.6669 0.9045 0.6663 1.0000\n V V1 1.0000 0.9468 0.7958 0.6137 1.0000\n V V2 1.0000 0.3371 0.5876 0.3259 1.0000\n V V3 1.0000 0.9470 0.2957 0.6137 1.0000\n V V4 1.0000 0.7313 0.9170 0.6986 1.0000\n O O1 1.0000 0.0934 0.0905 0.2136 1.0000\n O O2 1.0000 0.5004 0.6172 0.9992 1.0000\n O O3 1.0000 0.6540 0.3233 0.4819 1.0000\n O O4 1.0000 0.6538 0.8232 0.4819 1.0000\n O O5 1.0000 0.0787 0.3573 0.2163 1.0000\n O O6 1.0000 0.5038 0.8851 0.9924 1.0000\n O O7 1.0000 0.6688 0.0565 0.4792 1.0000\n O O8 1.0000 0.8295 0.6982 0.3410 1.0000\n F F1 1.0000 0.4689 0.9304 0.5611 1.0000\n F F2 1.0000 0.4688 0.4304 0.5611 1.0000\n F F3 1.0000 0.4689 0.1804 0.5611 1.0000\n F F4 1.0000 0.1666 0.7917 0.6667 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5ffc02ff-5ae3-45af-87fe-d3796745a0ba", "mp_id": "mp-759080", "action_prompt": "Rotate all surrounding atoms within 1.9755 angstrom of the center atom at index 7 by 296.7940 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe12 O12 F12'\n_cell_volume 418.0334\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.9899 0.0076 1\n Fe Fe1 1 0.0000 0.4942 0.0107 1\n Fe Fe2 1 0.5000 0.2424 0.1492 1\n Fe Fe3 1 0.5000 0.7448 0.1496 1\n Fe Fe4 1 0.0000 0.9897 0.3413 1\n Fe Fe5 1 0.0000 0.4931 0.3434 1\n Fe Fe6 1 0.5000 0.7439 0.4874 1\n Fe Fe7 1 0.5000 0.2746 0.5056 1\n Fe Fe8 1 0.0000 0.9947 0.6796 1\n Fe Fe9 1 0.0000 0.4863 0.6742 1\n Fe Fe10 1 0.5000 0.2455 0.8208 1\n Fe Fe11 1 0.5000 0.7743 0.8397 1\n O O12 1 0.5000 0.4018 0.0630 1\n O O13 1 0.5000 0.9042 0.0674 1\n O O14 1 0.0000 0.1480 0.1010 1\n O O15 1 0.0000 0.6516 0.0994 1\n O O16 1 0.5000 0.3975 0.3949 1\n O O17 1 0.5000 0.9060 0.3990 1\n O O18 1 0.0000 0.6511 0.4338 1\n O O19 1 0.0000 0.3527 0.5673 1\n O O20 1 0.5000 0.4092 0.7361 1\n O O21 1 0.5000 0.8993 0.7290 1\n O O22 1 0.0000 0.1539 0.7661 1\n O O23 1 0.0000 0.8523 0.9009 1\n F F24 1 0.0000 0.3463 0.2305 1\n F F25 1 0.0000 0.8493 0.2328 1\n F F26 1 0.5000 0.0983 0.2710 1\n F F27 1 0.5000 0.5983 0.2665 1\n F F28 1 0.0000 0.1542 0.4350 1\n F F29 1 0.0000 0.8484 0.5632 1\n F F30 1 0.5000 0.0951 0.5962 1\n F F31 1 0.5000 0.6060 0.6049 1\n F F32 1 0.0000 0.6555 0.7698 1\n F F33 1 0.0000 0.3480 0.8984 1\n F F34 1 0.5000 0.1051 0.9338 1\n F F35 1 0.5000 0.5943 0.9308 1\n", "output": "data_image0\n_chemical_formula_structural Fe12O12F12\n_chemical_formula_sum \"Fe12 O12 F12\"\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.9899 0.0076 1.0000\n Fe Fe2 1.0000 0.0000 0.4942 0.0107 1.0000\n Fe Fe3 1.0000 0.5000 0.2424 0.1492 1.0000\n Fe Fe4 1.0000 0.5000 0.7448 0.1496 1.0000\n Fe Fe5 1.0000 0.0000 0.9897 0.3413 1.0000\n Fe Fe6 1.0000 0.0000 0.4931 0.3434 1.0000\n Fe Fe7 1.0000 0.5000 0.7439 0.4874 1.0000\n Fe Fe8 1.0000 0.5000 0.2746 0.5056 1.0000\n Fe Fe9 1.0000 0.0000 0.9947 0.6796 1.0000\n Fe Fe10 1.0000 0.0000 0.4863 0.6742 1.0000\n Fe Fe11 1.0000 0.5000 0.2455 0.8208 1.0000\n Fe Fe12 1.0000 0.5000 0.7743 0.8397 1.0000\n O O1 1.0000 0.5000 0.4018 0.0630 1.0000\n O O2 1.0000 0.5000 0.9042 0.0674 1.0000\n O O3 1.0000 0.0000 0.1480 0.1010 1.0000\n O O4 1.0000 0.0000 0.6516 0.0994 1.0000\n O O5 1.0000 0.8344 0.3300 0.3949 1.0000\n O O6 1.0000 0.5000 0.9060 0.3990 1.0000\n O O7 1.0000 0.0000 0.6511 0.4338 1.0000\n O O8 1.0000 0.4872 0.4562 0.5673 1.0000\n O O9 1.0000 0.5000 0.4092 0.7361 1.0000\n O O10 1.0000 0.5000 0.8993 0.7290 1.0000\n O O11 1.0000 0.0000 0.1539 0.7661 1.0000\n O O12 1.0000 0.0000 0.8523 0.9009 1.0000\n F F1 1.0000 0.0000 0.3463 0.2305 1.0000\n F F2 1.0000 0.0000 0.8493 0.2328 1.0000\n F F3 1.0000 0.5000 0.0983 0.2710 1.0000\n F F4 1.0000 0.5000 0.5983 0.2665 1.0000\n F F5 1.0000 0.0000 0.1542 0.4350 1.0000\n F F6 1.0000 0.0000 0.8484 0.5632 1.0000\n F F7 1.0000 0.5000 0.0951 0.5962 1.0000\n F F8 1.0000 0.5000 0.6060 0.6049 1.0000\n F F9 1.0000 0.0000 0.6555 0.7698 1.0000\n F F10 1.0000 0.0000 0.3480 0.8984 1.0000\n F F11 1.0000 0.5000 0.1051 0.9338 1.0000\n F F12 1.0000 0.5000 0.5943 0.9308 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1805df21-0754-468e-acee-a010aad51838", "mp_id": "mp-759482", "action_prompt": "Rotate all surrounding atoms within 2.2605 angstrom of the center atom at index 22 by 248.8668 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 217.2603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5835 0.9149 0.7495 1\n Li Li1 1 0.0831 0.4191 0.2515 1\n Li Li2 1 0.8322 0.1669 0.4999 1\n Li Li3 1 0.3352 0.6661 0.9996 1\n Li Li4 1 0.7506 0.7499 0.2516 1\n Li Li5 1 0.2495 0.2497 0.7499 1\n Li Li6 1 0.4174 0.0828 0.2492 1\n Li Li7 1 0.9163 0.5839 0.7481 1\n V V8 1 0.6413 0.3243 0.9930 1\n V V9 1 0.0245 0.0080 0.0076 1\n V V10 1 0.1453 0.8282 0.4941 1\n V V11 1 0.5244 0.5073 0.5066 1\n O O12 1 0.8304 0.6659 0.4995 1\n O O13 1 0.3336 0.1682 0.9996 1\n O O14 1 0.0849 0.9140 0.2492 1\n O O15 1 0.5816 0.4172 0.7503 1\n O O16 1 0.9170 0.0780 0.7574 1\n O O17 1 0.4143 0.5805 0.2619 1\n O O18 1 0.2485 0.7547 0.7429 1\n O O19 1 0.7537 0.2523 0.2385 1\n F F20 1 0.4816 0.9959 0.4941 1\n F F21 1 0.9773 0.4925 0.9924 1\n F F22 1 0.1878 0.3386 0.5053 1\n F F23 1 0.6861 0.8412 0.0082 1\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F4\n_chemical_formula_sum \"Li8 V4 O8 F4\"\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5835 0.9149 0.7495 1.0000\n Li Li2 1.0000 0.9017 0.5808 0.7489 1.0000\n Li Li3 1.0000 0.1287 0.9987 0.9822 1.0000\n Li Li4 1.0000 0.3352 0.6661 0.9996 1.0000\n Li Li5 1.0000 0.7506 0.7499 0.2516 1.0000\n Li Li6 1.0000 0.4674 0.1044 0.3029 1.0000\n Li Li7 1.0000 0.8775 0.1584 0.4818 1.0000\n Li Li8 1.0000 0.3983 0.2595 0.7499 1.0000\n V V1 1.0000 0.6413 0.3243 0.9930 1.0000\n V V2 1.0000 0.0245 0.0080 0.0076 1.0000\n V V3 1.0000 0.1453 0.8282 0.4941 1.0000\n V V4 1.0000 0.1555 0.4157 0.2248 1.0000\n O O1 1.0000 0.8304 0.6659 0.4995 1.0000\n O O2 1.0000 0.3336 0.1682 0.9996 1.0000\n O O3 1.0000 0.0849 0.9140 0.2492 1.0000\n O O4 1.0000 0.5816 0.4172 0.7503 1.0000\n O O5 1.0000 0.9170 0.0780 0.7574 1.0000\n O O6 1.0000 0.4143 0.5805 0.2619 1.0000\n O O7 1.0000 0.2485 0.7547 0.7429 1.0000\n O O8 1.0000 0.7537 0.2523 0.2385 1.0000\n F F1 1.0000 0.4816 0.9959 0.4941 1.0000\n F F2 1.0000 0.9773 0.4925 0.9924 1.0000\n F F3 1.0000 0.1878 0.3386 0.5053 1.0000\n F F4 1.0000 0.6861 0.8412 0.0082 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f0cb8697-ded0-4235-84ac-c5dc915c0e54", "mp_id": "mp-759507", "action_prompt": "Rotate all surrounding atoms within 3.8503 angstrom of the center atom at index 23 by 247.1989 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3OF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF8\n_chemical_formula_sum 'Mn12 O4 F32'\n_cell_volume 603.6251\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1955 0.8430 0.8366 1\n Mn Mn1 1 0.1542 0.8412 0.5865 1\n Mn Mn2 1 0.1892 0.8479 0.0865 1\n Mn Mn3 1 0.1540 0.8489 0.3366 1\n Mn Mn4 1 0.8045 0.1570 0.1634 1\n Mn Mn5 1 0.8460 0.1511 0.6634 1\n Mn Mn6 1 0.8458 0.1588 0.4135 1\n Mn Mn7 1 0.8108 0.1521 0.9135 1\n Mn Mn8 1 0.4838 0.4977 0.2500 1\n Mn Mn9 1 0.5162 0.5023 0.7500 1\n Mn Mn10 1 0.5000 0.5000 0.0000 1\n Mn Mn11 1 0.5000 0.5000 0.5000 1\n O O12 1 0.8843 0.8813 0.6241 1\n O O13 1 0.1157 0.1187 0.3759 1\n O O14 1 0.5045 0.8829 0.8753 1\n O O15 1 0.4955 0.1171 0.1247 1\n F F16 1 0.8815 0.8855 0.1244 1\n F F17 1 0.7676 0.8403 0.9579 1\n F F18 1 0.7761 0.8413 0.4585 1\n F F19 1 0.1185 0.1145 0.8756 1\n F F20 1 0.1485 0.2219 0.2072 1\n F F21 1 0.1813 0.2295 0.7080 1\n F F22 1 0.5008 0.8911 0.3758 1\n F F23 1 0.4992 0.1089 0.6242 1\n F F24 1 0.1593 0.4289 0.9587 1\n F F25 1 0.1681 0.4412 0.4581 1\n F F26 1 0.1071 0.5005 0.1248 1\n F F27 1 0.1088 0.4962 0.6251 1\n F F28 1 0.4258 0.1648 0.2929 1\n F F29 1 0.4481 0.1726 0.7935 1\n F F30 1 0.5600 0.2289 0.9569 1\n F F31 1 0.5742 0.2379 0.4579 1\n F F32 1 0.7601 0.4261 0.2091 1\n F F33 1 0.7820 0.4224 0.7083 1\n F F34 1 0.8929 0.4995 0.8752 1\n F F35 1 0.8912 0.5038 0.3749 1\n F F36 1 0.2324 0.1597 0.0421 1\n F F37 1 0.2239 0.1587 0.5415 1\n F F38 1 0.8319 0.5588 0.5419 1\n F F39 1 0.8407 0.5711 0.0413 1\n F F40 1 0.8515 0.7781 0.7928 1\n F F41 1 0.8187 0.7705 0.2920 1\n F F42 1 0.2180 0.5776 0.2917 1\n F F43 1 0.2399 0.5739 0.7909 1\n F F44 1 0.5519 0.8274 0.2065 1\n F F45 1 0.5742 0.8352 0.7071 1\n F F46 1 0.4258 0.7621 0.5421 1\n F F47 1 0.4400 0.7711 0.0431 1\n", "output": "data_image0\n_chemical_formula_structural Mn12O4F32\n_chemical_formula_sum \"Mn12 O4 F32\"\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1955 0.8430 0.8366 1.0000\n Mn Mn2 1.0000 0.3166 0.8327 0.5144 1.0000\n Mn Mn3 1.0000 0.1892 0.8479 0.0865 1.0000\n Mn Mn4 1.0000 0.1540 0.8489 0.3366 1.0000\n Mn Mn5 1.0000 0.8045 0.1570 0.1634 1.0000\n Mn Mn6 1.0000 0.2053 0.1514 0.6661 1.0000\n Mn Mn7 1.0000 0.8458 0.1588 0.4135 1.0000\n Mn Mn8 1.0000 0.8108 0.1521 0.9135 1.0000\n Mn Mn9 1.0000 0.4838 0.4977 0.2500 1.0000\n Mn Mn10 1.0000 0.5162 0.5023 0.7500 1.0000\n Mn Mn11 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.8852 0.8813 0.6242 1.0000\n O O2 1.0000 0.1157 0.1187 0.3759 1.0000\n O O3 1.0000 0.5045 0.8829 0.8753 1.0000\n O O4 1.0000 0.4955 0.1171 0.1247 1.0000\n F F1 1.0000 0.8815 0.8855 0.1244 1.0000\n F F2 1.0000 0.7676 0.8403 0.9579 1.0000\n F F3 1.0000 0.7761 0.8413 0.4585 1.0000\n F F4 1.0000 0.1185 0.1145 0.8756 1.0000\n F F5 1.0000 0.1485 0.2219 0.2072 1.0000\n F F6 1.0000 0.2885 0.2081 0.5253 1.0000\n F F7 1.0000 0.5008 0.8911 0.3758 1.0000\n F F8 1.0000 0.4992 0.1089 0.6242 1.0000\n F F9 1.0000 0.1593 0.4289 0.9587 1.0000\n F F10 1.0000 0.1681 0.4412 0.4581 1.0000\n F F11 1.0000 0.1071 0.5005 0.1248 1.0000\n F F12 1.0000 0.9067 0.4840 0.5215 1.0000\n F F13 1.0000 0.4258 0.1648 0.2929 1.0000\n F F14 1.0000 0.4481 0.1726 0.7935 1.0000\n F F15 1.0000 0.5600 0.2289 0.9569 1.0000\n F F16 1.0000 0.5742 0.2379 0.4579 1.0000\n F F17 1.0000 0.7601 0.4261 0.2091 1.0000\n F F18 1.0000 0.1938 0.4112 0.6136 1.0000\n F F19 1.0000 0.8929 0.4995 0.8752 1.0000\n F F20 1.0000 0.8912 0.5038 0.3749 1.0000\n F F21 1.0000 0.2324 0.1597 0.0421 1.0000\n F F22 1.0000 0.0441 0.1660 0.6039 1.0000\n F F23 1.0000 0.0886 0.5744 0.6753 1.0000\n F F24 1.0000 0.8407 0.5711 0.0413 1.0000\n F F25 1.0000 0.8515 0.7781 0.7928 1.0000\n F F26 1.0000 0.8187 0.7705 0.2920 1.0000\n F F27 1.0000 0.2180 0.5776 0.2917 1.0000\n F F28 1.0000 0.2399 0.5739 0.7909 1.0000\n F F29 1.0000 0.5519 0.8274 0.2065 1.0000\n F F30 1.0000 0.5610 0.8157 0.5415 1.0000\n F F31 1.0000 0.3794 0.7672 0.5862 1.0000\n F F32 1.0000 0.4400 0.7711 0.0431 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "750c555f-4e95-4a5f-ac9a-5de0d5f87c53", "mp_id": "mp-759524", "action_prompt": "Rotate all surrounding atoms within 3.0263 angstrom of the center atom at index 24 by 95.2444 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 379.3496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0103 0.9852 0.0001 1\n V V1 1 0.5174 0.1085 0.3309 1\n V V2 1 0.9802 0.2767 0.6642 1\n V V3 1 0.5278 0.4562 0.9966 1\n V V4 1 0.9804 0.6096 0.3311 1\n V V5 1 0.5173 0.7757 0.6642 1\n O O6 1 0.7974 0.0267 0.6408 1\n O O7 1 0.7090 0.2068 0.9754 1\n O O8 1 0.7973 0.3597 0.3078 1\n O O9 1 0.6988 0.5269 0.6410 1\n O O10 1 0.6988 0.8597 0.3076 1\n F F11 1 0.2820 0.1478 0.6938 1\n F F12 1 0.9080 0.0553 0.1216 1\n F F13 1 0.5883 0.2301 0.4534 1\n F F14 1 0.9071 0.3970 0.7864 1\n F F15 1 0.4116 0.1501 0.2150 1\n F F16 1 0.0827 0.3182 0.5477 1\n F F17 1 0.4085 0.4751 0.8803 1\n F F18 1 0.7996 0.6892 0.9732 1\n F F19 1 0.2205 0.2995 0.0272 1\n F F20 1 0.2819 0.4808 0.3611 1\n F F21 1 0.2140 0.6458 0.6942 1\n F F22 1 0.5827 0.5660 0.1211 1\n F F23 1 0.9072 0.7309 0.4533 1\n F F24 1 0.5877 0.8976 0.7867 1\n F F25 1 0.0828 0.6497 0.2145 1\n F F26 1 0.4118 0.8162 0.5481 1\n F F27 1 0.0814 0.9759 0.8768 1\n F F28 1 0.2935 0.8039 0.0250 1\n F F29 1 0.2139 0.9789 0.3610 1\n", "output": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0103 0.9852 0.0001 1.0000\n V V2 1.0000 0.5174 0.1085 0.3309 1.0000\n V V3 1.0000 0.9802 0.2767 0.6642 1.0000\n V V4 1.0000 0.5278 0.4562 0.9966 1.0000\n V V5 1.0000 0.9804 0.6096 0.3311 1.0000\n V V6 1.0000 0.5247 0.9156 0.6642 1.0000\n O O1 1.0000 0.7309 0.7012 0.6408 1.0000\n O O2 1.0000 0.7715 0.9332 0.9754 1.0000\n O O3 1.0000 0.7973 0.3597 0.3078 1.0000\n O O4 1.0000 0.2596 0.7524 0.6410 1.0000\n O O5 1.0000 0.6988 0.8597 0.3076 1.0000\n F F1 1.0000 0.8819 0.2089 0.6938 1.0000\n F F2 1.0000 0.9080 0.0553 0.1216 1.0000\n F F3 1.0000 0.5883 0.2301 0.4534 1.0000\n F F4 1.0000 0.9071 0.3970 0.7864 1.0000\n F F5 1.0000 0.4116 0.1501 0.2150 1.0000\n F F6 1.0000 0.0827 0.3182 0.5477 1.0000\n F F7 1.0000 0.1231 0.1508 0.8803 1.0000\n F F8 1.0000 0.7996 0.6892 0.9732 1.0000\n F F9 1.0000 0.2205 0.2995 0.0272 1.0000\n F F10 1.0000 0.2819 0.4808 0.3611 1.0000\n F F11 1.0000 0.4053 0.2312 0.6942 1.0000\n F F12 1.0000 0.5827 0.5660 0.1211 1.0000\n F F13 1.0000 0.9072 0.7309 0.4533 1.0000\n F F14 1.0000 0.5877 0.8976 0.7867 1.0000\n F F15 1.0000 0.0828 0.6497 0.2145 1.0000\n F F16 1.0000 0.4118 0.8162 0.5481 1.0000\n F F17 1.0000 0.6762 0.4184 0.8768 1.0000\n F F18 1.0000 0.2935 0.8039 0.0250 1.0000\n F F19 1.0000 0.2139 0.9789 0.3610 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f5c13185-fb45-4ae1-a6b1-4c21364dad62", "mp_id": "mp-759607", "action_prompt": "Rotate all surrounding atoms within 1.9406 angstrom of the center atom at index 49 by 111.8026 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiSb4P7O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSb4P7O24\n_chemical_formula_sum 'Li2 Sb8 P14 O48'\n_cell_volume 1121.8702\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5881 0.2670 0.6277 1\n Li Li1 1 0.4119 0.7330 0.3723 1\n Sb Sb2 1 0.5011 0.9058 0.7468 1\n Sb Sb3 1 0.9871 0.3569 0.0700 1\n Sb Sb4 1 0.5234 0.6597 0.8897 1\n Sb Sb5 1 0.9827 0.8080 0.4020 1\n Sb Sb6 1 0.0173 0.1920 0.5980 1\n Sb Sb7 1 0.4766 0.3403 0.1103 1\n Sb Sb8 1 0.0129 0.6431 0.9300 1\n Sb Sb9 1 0.4989 0.0942 0.2532 1\n P P10 1 0.7856 0.7937 0.7638 1\n P P11 1 0.2023 0.6182 0.4261 1\n P P12 1 0.2119 0.9512 0.2785 1\n P P13 1 0.2607 0.0434 0.7647 1\n P P14 1 0.2558 0.3930 0.5150 1\n P P15 1 0.7398 0.1663 0.1241 1\n P P16 1 0.7400 0.5228 0.0504 1\n P P17 1 0.2600 0.4772 0.9496 1\n P P18 1 0.2602 0.8337 0.8759 1\n P P19 1 0.7442 0.6070 0.4850 1\n P P20 1 0.7393 0.9566 0.2353 1\n P P21 1 0.7881 0.0488 0.7215 1\n P P22 1 0.7977 0.3818 0.5739 1\n P P23 1 0.2144 0.2063 0.2362 1\n O O24 1 0.8434 0.1757 0.8593 1\n O O25 1 0.6199 0.9745 0.6423 1\n O O26 1 0.6537 0.0645 0.9679 1\n O O27 1 0.0890 0.2222 0.1394 1\n O O28 1 0.3619 0.7275 0.5079 1\n O O29 1 0.1655 0.5475 0.2727 1\n O O30 1 0.6648 0.5638 0.9328 1\n O O31 1 0.6666 0.7926 0.7990 1\n O O32 1 0.1906 0.5014 0.4826 1\n O O33 1 0.3720 0.0204 0.7191 1\n O O34 1 0.2959 0.3330 0.3939 1\n O O35 1 0.1497 0.0633 0.2416 1\n O O36 1 0.1580 0.9204 0.3725 1\n O O37 1 0.3975 0.4676 0.6517 1\n O O38 1 0.8401 0.4630 0.0131 1\n O O39 1 0.0994 0.6787 0.4505 1\n O O40 1 0.8711 0.2950 0.1630 1\n O O41 1 0.3320 0.1771 0.9021 1\n O O42 1 0.1909 0.9125 0.7894 1\n O O43 1 0.1364 0.2733 0.4953 1\n O O44 1 0.1319 0.0374 0.6453 1\n O O45 1 0.3526 0.7857 0.8168 1\n O O46 1 0.3824 0.5910 0.9571 1\n O O47 1 0.8270 0.6517 0.1967 1\n O O48 1 0.1730 0.3483 0.8033 1\n O O49 1 0.6176 0.4090 0.0429 1\n O O50 1 0.6474 0.2143 0.1832 1\n O O51 1 0.8681 0.9626 0.3547 1\n O O52 1 0.8636 0.7267 0.5047 1\n O O53 1 0.8091 0.0875 0.2106 1\n O O54 1 0.6680 0.8229 0.0979 1\n O O55 1 0.1289 0.7050 0.8370 1\n O O56 1 0.9006 0.3213 0.5495 1\n O O57 1 0.1599 0.5370 0.9869 1\n O O58 1 0.6025 0.5324 0.3483 1\n O O59 1 0.8419 0.0796 0.6275 1\n O O60 1 0.8503 0.9367 0.7584 1\n O O61 1 0.7041 0.6670 0.6061 1\n O O62 1 0.6280 0.9796 0.2809 1\n O O63 1 0.8094 0.4986 0.5174 1\n O O64 1 0.3334 0.2074 0.2010 1\n O O65 1 0.3352 0.4362 0.0672 1\n O O66 1 0.8345 0.4525 0.7273 1\n O O67 1 0.6381 0.2725 0.4921 1\n O O68 1 0.9110 0.7778 0.8606 1\n O O69 1 0.3463 0.9355 0.0321 1\n O O70 1 0.3801 0.0255 0.3577 1\n O O71 1 0.1566 0.8243 0.1407 1\n", "output": "data_image0\n_chemical_formula_structural Li2Sb8P14O48\n_chemical_formula_sum \"Li2 Sb8 P14 O48\"\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5881 0.2670 0.6277 1.0000\n Li Li2 1.0000 0.4119 0.7330 0.3723 1.0000\n Sb Sb1 1.0000 0.5011 0.9058 0.7468 1.0000\n Sb Sb2 1.0000 0.9871 0.3569 0.0700 1.0000\n Sb Sb3 1.0000 0.5234 0.6597 0.8897 1.0000\n Sb Sb4 1.0000 0.9827 0.8080 0.4020 1.0000\n Sb Sb5 1.0000 0.0173 0.1920 0.5980 1.0000\n Sb Sb6 1.0000 0.4766 0.3403 0.1103 1.0000\n Sb Sb7 1.0000 0.0129 0.6431 0.9300 1.0000\n Sb Sb8 1.0000 0.4989 0.0942 0.2532 1.0000\n P P1 1.0000 0.7856 0.7937 0.7638 1.0000\n P P2 1.0000 0.2023 0.6182 0.4261 1.0000\n P P3 1.0000 0.2119 0.9512 0.2785 1.0000\n P P4 1.0000 0.2607 0.0434 0.7647 1.0000\n P P5 1.0000 0.2558 0.3930 0.5150 1.0000\n P P6 1.0000 0.7398 0.1663 0.1241 1.0000\n P P7 1.0000 0.6392 0.3202 0.9252 1.0000\n P P8 1.0000 0.2600 0.4772 0.9496 1.0000\n P P9 1.0000 0.2602 0.8337 0.8759 1.0000\n P P10 1.0000 0.7442 0.6070 0.4850 1.0000\n P P11 1.0000 0.7393 0.9566 0.2353 1.0000\n P P12 1.0000 0.7881 0.0488 0.7215 1.0000\n P P13 1.0000 0.7977 0.3818 0.5739 1.0000\n P P14 1.0000 0.2144 0.2063 0.2362 1.0000\n O O1 1.0000 0.8434 0.1757 0.8593 1.0000\n O O2 1.0000 0.6199 0.9745 0.6423 1.0000\n O O3 1.0000 0.6537 0.0645 0.9679 1.0000\n O O4 1.0000 0.0890 0.2222 0.1394 1.0000\n O O5 1.0000 0.3619 0.7275 0.5079 1.0000\n O O6 1.0000 0.1655 0.5475 0.2727 1.0000\n O O7 1.0000 0.6648 0.5638 0.9328 1.0000\n O O8 1.0000 0.6666 0.7926 0.7990 1.0000\n O O9 1.0000 0.1906 0.5014 0.4826 1.0000\n O O10 1.0000 0.3720 0.0204 0.7191 1.0000\n O O11 1.0000 0.2959 0.3330 0.3939 1.0000\n O O12 1.0000 0.1497 0.0633 0.2416 1.0000\n O O13 1.0000 0.1580 0.9204 0.3725 1.0000\n O O14 1.0000 0.3975 0.4676 0.6517 1.0000\n O O15 1.0000 0.8401 0.4630 0.0131 1.0000\n O O16 1.0000 0.0994 0.6787 0.4505 1.0000\n O O17 1.0000 0.8711 0.2950 0.1630 1.0000\n O O18 1.0000 0.3320 0.1771 0.9021 1.0000\n O O19 1.0000 0.1909 0.9125 0.7894 1.0000\n O O20 1.0000 0.1364 0.2733 0.4953 1.0000\n O O21 1.0000 0.1319 0.0374 0.6453 1.0000\n O O22 1.0000 0.3526 0.7857 0.8168 1.0000\n O O23 1.0000 0.3824 0.5910 0.9571 1.0000\n O O24 1.0000 0.8270 0.6517 0.1967 1.0000\n O O25 1.0000 0.1730 0.3483 0.8033 1.0000\n O O26 1.0000 0.6176 0.4090 0.0429 1.0000\n O O27 1.0000 0.6474 0.2143 0.1832 1.0000\n O O28 1.0000 0.8681 0.9626 0.3547 1.0000\n O O29 1.0000 0.8636 0.7267 0.5047 1.0000\n O O30 1.0000 0.8091 0.0875 0.2106 1.0000\n O O31 1.0000 0.6680 0.8229 0.0979 1.0000\n O O32 1.0000 0.1289 0.7050 0.8370 1.0000\n O O33 1.0000 0.9006 0.3213 0.5495 1.0000\n O O34 1.0000 0.1599 0.5370 0.9869 1.0000\n O O35 1.0000 0.6025 0.5324 0.3483 1.0000\n O O36 1.0000 0.8420 0.0796 0.6275 1.0000\n O O37 1.0000 0.8503 0.9367 0.7584 1.0000\n O O38 1.0000 0.7041 0.6670 0.6061 1.0000\n O O39 1.0000 0.6280 0.9796 0.2809 1.0000\n O O40 1.0000 0.8094 0.4986 0.5174 1.0000\n O O41 1.0000 0.3334 0.2074 0.2010 1.0000\n O O42 1.0000 0.3352 0.4362 0.0672 1.0000\n O O43 1.0000 0.8345 0.4525 0.7273 1.0000\n O O44 1.0000 0.6381 0.2725 0.4921 1.0000\n O O45 1.0000 0.9110 0.7778 0.8606 1.0000\n O O46 1.0000 0.3463 0.9355 0.0321 1.0000\n O O47 1.0000 0.3801 0.0255 0.3577 1.0000\n O O48 1.0000 0.1566 0.8243 0.1407 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8a8d7db0-8f28-4d54-a32b-8ec1e76558a8", "mp_id": "mp-759656", "action_prompt": "Rotate all surrounding atoms within 2.9332 angstrom of the center atom at index 27 by 47.3760 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3MnP2HO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnP2HO8\n_chemical_formula_sum 'Li6 Mn2 P4 H2 O16'\n_cell_volume 315.3996\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7935 0.0809 0.6839 1\n Li Li1 1 0.6400 0.1352 0.3881 1\n Li Li2 1 0.1400 0.8648 0.6119 1\n Li Li3 1 0.2935 0.9191 0.3161 1\n Li Li4 1 0.8465 0.6099 0.9443 1\n Li Li5 1 0.3465 0.3901 0.0557 1\n Mn Mn6 1 0.4965 0.7505 0.7481 1\n Mn Mn7 1 0.9965 0.2495 0.2519 1\n P P8 1 0.6425 0.1157 0.0262 1\n P P9 1 0.1425 0.8843 0.9738 1\n P P10 1 0.8577 0.6227 0.5292 1\n P P11 1 0.3577 0.3773 0.4708 1\n H H12 1 0.4996 0.7030 0.2423 1\n H H13 1 0.9996 0.2970 0.7577 1\n O O14 1 0.4805 0.1742 0.5732 1\n O O15 1 0.7951 0.2412 0.0860 1\n O O16 1 0.1848 0.0865 0.0936 1\n O O17 1 0.5537 0.9603 0.1999 1\n O O18 1 0.9805 0.8258 0.4268 1\n O O19 1 0.7085 0.7822 0.5649 1\n O O20 1 0.0537 0.0397 0.8001 1\n O O21 1 0.6848 0.9135 0.9064 1\n O O22 1 0.3222 0.6270 0.5526 1\n O O23 1 0.9281 0.4935 0.7232 1\n O O24 1 0.2951 0.7588 0.9140 1\n O O25 1 0.0341 0.6514 0.0772 1\n O O26 1 0.4281 0.5065 0.2768 1\n O O27 1 0.8222 0.3730 0.4474 1\n O O28 1 0.2085 0.2178 0.4351 1\n O O29 1 0.5341 0.3486 0.9228 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2P4H2O16\n_chemical_formula_sum \"Li6 Mn2 P4 H2 O16\"\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8913 0.1111 0.6839 1.0000\n Li Li2 1.0000 0.8114 0.9915 0.3881 1.0000\n Li Li3 1.0000 0.1400 0.8648 0.6119 1.0000\n Li Li4 1.0000 0.2935 0.9191 0.3161 1.0000\n Li Li5 1.0000 0.8465 0.6099 0.9443 1.0000\n Li Li6 1.0000 0.3465 0.3901 0.0557 1.0000\n Mn Mn1 1.0000 0.4965 0.7505 0.7481 1.0000\n Mn Mn2 1.0000 0.0252 0.5307 0.2519 1.0000\n P P1 1.0000 0.6425 0.1157 0.0262 1.0000\n P P2 1.0000 0.1425 0.8843 0.9738 1.0000\n P P3 1.0000 0.7248 0.5766 0.5292 1.0000\n P P4 1.0000 0.3577 0.3773 0.4708 1.0000\n H H1 1.0000 0.4996 0.7030 0.2423 1.0000\n H H2 1.0000 0.9254 0.5061 0.7577 1.0000\n O O1 1.0000 0.4805 0.1742 0.5732 1.0000\n O O2 1.0000 0.7951 0.2412 0.0860 1.0000\n O O3 1.0000 0.1848 0.0865 0.0936 1.0000\n O O4 1.0000 0.5537 0.9603 0.1999 1.0000\n O O5 1.0000 0.7365 0.8800 0.4268 1.0000\n O O6 1.0000 0.5490 0.4940 0.5649 1.0000\n O O7 1.0000 0.0537 0.0397 0.8001 1.0000\n O O8 1.0000 0.6848 0.9135 0.9064 1.0000\n O O9 1.0000 0.3222 0.6270 0.5526 1.0000\n O O10 1.0000 0.7973 0.5540 0.7232 1.0000\n O O11 1.0000 0.2951 0.7588 0.9140 1.0000\n O O12 1.0000 0.0341 0.6514 0.0772 1.0000\n O O13 1.0000 0.4281 0.5065 0.2768 1.0000\n O O14 1.0000 0.8222 0.3730 0.4474 1.0000\n O O15 1.0000 0.2085 0.2178 0.4351 1.0000\n O O16 1.0000 0.5341 0.3486 0.9228 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "84bf5831-110e-4eff-8b29-7fa000b8cd77", "mp_id": "mp-759790", "action_prompt": "Rotate all surrounding atoms within 3.3403 angstrom of the center atom at index 6 by 102.8832 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ag2Hg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2Hg5\n_chemical_formula_sum 'Ag4 Hg10'\n_cell_volume 325.5149\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.6809 0.1809 0.5000 1\n Ag Ag1 1 0.1809 0.3191 0.5000 1\n Ag Ag2 1 0.8191 0.6809 0.5000 1\n Ag Ag3 1 0.3191 0.8191 0.5000 1\n Hg Hg4 1 0.5000 0.0000 0.0000 1\n Hg Hg5 1 0.2013 0.0629 0.0000 1\n Hg Hg6 1 0.9371 0.2013 0.0000 1\n Hg Hg7 1 0.4371 0.2987 0.0000 1\n Hg Hg8 1 0.7013 0.4371 0.0000 1\n Hg Hg9 1 0.0000 0.5000 0.0000 1\n Hg Hg10 1 0.2987 0.5629 0.0000 1\n Hg Hg11 1 0.5629 0.7013 0.0000 1\n Hg Hg12 1 0.0629 0.7987 0.0000 1\n Hg Hg13 1 0.7987 0.9371 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Ag4Hg10\n_chemical_formula_sum \"Ag4 Hg10\"\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.6809 0.3526 0.9547 1.0000\n Ag Ag2 1.0000 0.1809 0.3218 0.5071 1.0000\n Ag Ag3 1.0000 0.8191 0.6809 0.5000 1.0000\n Ag Ag4 1.0000 0.3191 0.8191 0.5000 1.0000\n Hg Hg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Hg Hg2 1.0000 0.2013 0.2322 0.4480 1.0000\n Hg Hg3 1.0000 0.9371 0.2013 0.0000 1.0000\n Hg Hg4 1.0000 0.4371 0.2987 0.0000 1.0000\n Hg Hg5 1.0000 0.7013 0.4371 0.0000 1.0000\n Hg Hg6 1.0000 0.0000 0.1347 0.0330 1.0000\n Hg Hg7 1.0000 0.2987 0.5629 0.0000 1.0000\n Hg Hg8 1.0000 0.5629 0.7013 0.0000 1.0000\n Hg Hg9 1.0000 0.0629 0.7987 0.0000 1.0000\n Hg Hg10 1.0000 0.7987 0.0372 0.6180 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4cf7840d-621c-4452-9192-4b61dcf279e2", "mp_id": "mp-759809", "action_prompt": "Rotate all surrounding atoms within 3.5814 angstrom of the center atom at index 25 by 132.5741 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 440.0253\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9512 0.9793 0.0042 1\n V V1 1 0.5072 0.8129 0.6671 1\n V V2 1 0.9751 0.7325 0.3362 1\n V V3 1 0.4494 0.5229 0.9957 1\n V V4 1 0.0281 0.2825 0.6643 1\n V V5 1 0.5207 0.2296 0.3353 1\n O O6 1 0.8069 0.9850 0.3596 1\n O O7 1 0.7346 0.7708 0.0174 1\n O O8 1 0.6935 0.4839 0.3579 1\n O O9 1 0.2337 0.7268 0.9828 1\n O O10 1 0.2060 0.0371 0.6451 1\n F F11 1 0.2752 0.8496 0.3072 1\n F F12 1 0.9526 0.9581 0.8861 1\n F F13 1 0.5673 0.8056 0.5517 1\n F F14 1 0.9031 0.6061 0.2234 1\n F F15 1 0.4071 0.8866 0.7799 1\n F F16 1 0.0749 0.6782 0.4425 1\n F F17 1 0.4537 0.5407 0.1136 1\n F F18 1 0.7846 0.6388 0.6898 1\n F F19 1 0.7728 0.2621 0.0200 1\n F F20 1 0.2986 0.5148 0.6422 1\n F F21 1 0.2260 0.3468 0.3058 1\n F F22 1 0.5800 0.4414 0.8868 1\n F F23 1 0.9166 0.3061 0.5566 1\n F F24 1 0.5973 0.0989 0.2235 1\n F F25 1 0.0773 0.4027 0.7789 1\n F F26 1 0.4236 0.1809 0.4426 1\n F F27 1 0.0838 0.0596 0.1129 1\n F F28 1 0.7265 0.1265 0.6910 1\n F F29 1 0.2727 0.2333 0.9797 1\n", "output": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9512 0.9793 0.0042 1.0000\n V V2 1.0000 0.5072 0.8129 0.6671 1.0000\n V V3 1.0000 0.9751 0.7325 0.3362 1.0000\n V V4 1.0000 0.4494 0.5229 0.9957 1.0000\n V V5 1.0000 0.0622 0.4241 0.6643 1.0000\n V V6 1.0000 0.5207 0.2296 0.3353 1.0000\n O O1 1.0000 0.8069 0.9850 0.3596 1.0000\n O O2 1.0000 0.7346 0.7708 0.0174 1.0000\n O O3 1.0000 0.6935 0.4839 0.3579 1.0000\n O O4 1.0000 0.1403 0.2416 0.9828 1.0000\n O O5 1.0000 0.7621 0.4443 0.6451 1.0000\n F F1 1.0000 0.2752 0.8496 0.3072 1.0000\n F F2 1.0000 0.8575 0.4910 0.8861 1.0000\n F F3 1.0000 0.5673 0.8056 0.5517 1.0000\n F F4 1.0000 0.9031 0.6061 0.2234 1.0000\n F F5 1.0000 0.2161 0.8435 0.7799 1.0000\n F F6 1.0000 0.0749 0.6782 0.4425 1.0000\n F F7 1.0000 0.4537 0.5407 0.1136 1.0000\n F F8 1.0000 0.8034 0.6635 0.6898 1.0000\n F F9 1.0000 0.7728 0.2621 0.0200 1.0000\n F F10 1.0000 0.0603 0.0564 0.6422 1.0000\n F F11 1.0000 0.2260 0.3468 0.3058 1.0000\n F F12 1.0000 0.7226 0.1044 0.8868 1.0000\n F F13 1.0000 0.5105 0.6812 0.5566 1.0000\n F F14 1.0000 0.5973 0.0989 0.2235 1.0000\n F F15 1.0000 0.0773 0.4027 0.7789 1.0000\n F F16 1.0000 0.4236 0.1809 0.4426 1.0000\n F F17 1.0000 0.0838 0.0596 0.1129 1.0000\n F F18 1.0000 0.4561 0.0483 0.6910 1.0000\n F F19 1.0000 0.7421 0.5406 0.9797 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "884a30e6-2cbe-4d4d-82ef-bc6d26a60980", "mp_id": "mp-760193", "action_prompt": "Rotate all surrounding atoms within 3.3059 angstrom of the center atom at index 55 by 50.1958 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_H9PbC3I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9PbC3I\n_chemical_formula_sum 'H36 Pb4 C12 I4'\n_cell_volume 819.3465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0569 0.0241 0.4451 1\n H H1 1 0.0775 0.2194 0.0211 1\n H H2 1 0.1217 0.3389 0.6799 1\n H H3 1 0.1361 0.2300 0.8000 1\n H H4 1 0.1898 0.1764 0.6545 1\n H H5 1 0.1950 0.8382 0.5853 1\n H H6 1 0.2144 0.8867 0.9329 1\n H H7 1 0.2386 0.9841 0.3350 1\n H H8 1 0.2422 0.3274 0.0956 1\n H H9 1 0.2578 0.6726 0.5956 1\n H H10 1 0.2614 0.0159 0.8350 1\n H H11 1 0.2856 0.1133 0.4329 1\n H H12 1 0.3050 0.1618 0.0853 1\n H H13 1 0.3102 0.8236 0.1545 1\n H H14 1 0.3639 0.7700 0.3000 1\n H H15 1 0.3783 0.6611 0.1799 1\n H H16 1 0.4225 0.7806 0.5211 1\n H H17 1 0.4431 0.9759 0.9451 1\n H H18 1 0.5569 0.4759 0.5549 1\n H H19 1 0.5775 0.2806 0.9789 1\n H H20 1 0.6217 0.1611 0.3201 1\n H H21 1 0.6361 0.2700 0.2000 1\n H H22 1 0.6898 0.3236 0.3455 1\n H H23 1 0.6950 0.6618 0.4147 1\n H H24 1 0.7144 0.6133 0.0671 1\n H H25 1 0.7386 0.5159 0.6650 1\n H H26 1 0.7422 0.1726 0.9044 1\n H H27 1 0.7578 0.8274 0.4044 1\n H H28 1 0.7614 0.4841 0.1650 1\n H H29 1 0.7856 0.3867 0.5671 1\n H H30 1 0.8050 0.3382 0.9147 1\n H H31 1 0.8102 0.6764 0.8455 1\n H H32 1 0.8639 0.7300 0.7000 1\n H H33 1 0.8783 0.8389 0.8201 1\n H H34 1 0.9225 0.7194 0.4789 1\n H H35 1 0.9431 0.5241 0.0549 1\n Pb Pb36 1 0.0214 0.1933 0.2607 1\n Pb Pb37 1 0.4786 0.8067 0.7607 1\n Pb Pb38 1 0.5214 0.3067 0.7393 1\n Pb Pb39 1 0.9786 0.6933 0.2393 1\n C C40 1 0.1714 0.0600 0.3859 1\n C C41 1 0.1842 0.2311 0.0922 1\n C C42 1 0.1968 0.2557 0.7151 1\n C C43 1 0.3032 0.7443 0.2151 1\n C C44 1 0.3158 0.7689 0.5922 1\n C C45 1 0.3286 0.9400 0.8859 1\n C C46 1 0.6714 0.4400 0.6141 1\n C C47 1 0.6842 0.2689 0.9078 1\n C C48 1 0.6968 0.2443 0.2849 1\n C C49 1 0.8032 0.7557 0.7849 1\n C C50 1 0.8158 0.7311 0.4078 1\n C C51 1 0.8286 0.5600 0.1141 1\n I I52 1 0.1789 0.4361 0.3793 1\n I I53 1 0.3211 0.5639 0.8793 1\n I I54 1 0.6789 0.0639 0.6207 1\n I I55 1 0.8211 0.9361 0.1207 1\n", "output": "data_image0\n_chemical_formula_structural H36Pb4C12I4\n_chemical_formula_sum \"H36 Pb4 C12 I4\"\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0569 0.0241 0.4451 1.0000\n H H2 1.0000 0.0775 0.2194 0.0211 1.0000\n H H3 1.0000 0.1217 0.3389 0.6799 1.0000\n H H4 1.0000 0.1361 0.2300 0.8000 1.0000\n H H5 1.0000 0.1898 0.1764 0.6545 1.0000\n H H6 1.0000 0.1950 0.8382 0.5853 1.0000\n H H7 1.0000 0.2144 0.8867 0.9329 1.0000\n H H8 1.0000 0.2386 0.9841 0.3350 1.0000\n H H9 1.0000 0.2422 0.3274 0.0956 1.0000\n H H10 1.0000 0.2578 0.6726 0.5956 1.0000\n H H11 1.0000 0.2614 0.0159 0.8350 1.0000\n H H12 1.0000 0.2856 0.1133 0.4329 1.0000\n H H13 1.0000 0.3050 0.1618 0.0853 1.0000\n H H14 1.0000 0.3102 0.8236 0.1545 1.0000\n H H15 1.0000 0.3639 0.7700 0.3000 1.0000\n H H16 1.0000 0.3783 0.6611 0.1799 1.0000\n H H17 1.0000 0.4225 0.7806 0.5211 1.0000\n H H18 1.0000 0.4883 0.9759 0.4799 1.0000\n H H19 1.0000 0.5569 0.4759 0.5549 1.0000\n H H20 1.0000 0.5775 0.2806 0.9789 1.0000\n H H21 1.0000 0.6217 0.1611 0.3201 1.0000\n H H22 1.0000 0.6361 0.2700 0.2000 1.0000\n H H23 1.0000 0.6898 0.3236 0.3455 1.0000\n H H24 1.0000 0.6950 0.6618 0.4147 1.0000\n H H25 1.0000 0.7144 0.6133 0.0671 1.0000\n H H26 1.0000 0.7386 0.5159 0.6650 1.0000\n H H27 1.0000 0.7422 0.1726 0.9044 1.0000\n H H28 1.0000 0.7578 0.8274 0.4044 1.0000\n H H29 1.0000 0.7614 0.4841 0.1650 1.0000\n H H30 1.0000 0.7856 0.3867 0.5671 1.0000\n H H31 1.0000 0.8050 0.3382 0.9147 1.0000\n H H32 1.0000 0.8102 0.6764 0.8455 1.0000\n H H33 1.0000 0.8639 0.7300 0.7000 1.0000\n H H34 1.0000 0.8783 0.8389 0.8201 1.0000\n H H35 1.0000 0.9225 0.7194 0.4789 1.0000\n H H36 1.0000 0.9431 0.5241 0.0549 1.0000\n Pb Pb1 1.0000 0.0214 0.1933 0.2607 1.0000\n Pb Pb2 1.0000 0.4786 0.8067 0.7607 1.0000\n Pb Pb3 1.0000 0.5214 0.3067 0.7393 1.0000\n Pb Pb4 1.0000 0.7649 0.6933 0.2669 1.0000\n C C1 1.0000 0.1714 0.0600 0.3859 1.0000\n C C2 1.0000 0.1842 0.2311 0.0922 1.0000\n C C3 1.0000 0.1968 0.2557 0.7151 1.0000\n C C4 1.0000 0.3032 0.7443 0.2151 1.0000\n C C5 1.0000 0.3158 0.7689 0.5922 1.0000\n C C6 1.0000 0.3286 0.9400 0.8859 1.0000\n C C7 1.0000 0.6714 0.4400 0.6141 1.0000\n C C8 1.0000 0.6842 0.2689 0.9078 1.0000\n C C9 1.0000 0.6968 0.2443 0.2849 1.0000\n C C10 1.0000 0.8032 0.7557 0.7849 1.0000\n C C11 1.0000 0.8158 0.7311 0.4078 1.0000\n C C12 1.0000 0.8286 0.5600 0.1141 1.0000\n I I1 1.0000 0.1789 0.4361 0.3793 1.0000\n I I2 1.0000 0.3211 0.5639 0.8793 1.0000\n I I3 1.0000 0.6789 0.0639 0.6207 1.0000\n I I4 1.0000 0.8211 0.9361 0.1207 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "debe4d19-b65e-4101-9685-e8d20fa04e5a", "mp_id": "mp-760300", "action_prompt": "Rotate all surrounding atoms within 3.3390 angstrom of the center atom at index 4 by 250.5137 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li3Co2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Co2O2F3\n_chemical_formula_sum 'Li3 Co2 O2 F3'\n_cell_volume 90.5221\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5965 0.5965 0.0000 1\n Li Li1 1 0.4035 0.4035 0.0000 1\n Li Li2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.2069 0.2069 0.0000 1\n Co Co4 1 0.7931 0.7931 0.0000 1\n O O5 1 0.6950 0.6950 0.0000 1\n O O6 1 0.3050 0.3050 0.0000 1\n F F7 1 0.0958 0.0958 0.0000 1\n F F8 1 0.9042 0.9042 0.0000 1\n F F9 1 0.5000 0.5000 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Li3Co2O2F3\n_chemical_formula_sum \"Li3 Co2 O2 F3\"\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5965 0.5965 0.0000 1.0000\n Li Li2 1.0000 0.6077 0.6088 0.4107 1.0000\n Li Li3 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.0097 0.5069 0.5999 1.0000\n Co Co2 1.0000 0.7931 0.7931 0.0000 1.0000\n O O1 1.0000 0.4945 0.2430 0.0960 1.0000\n O O2 1.0000 0.3082 0.0570 0.5038 1.0000\n F F1 1.0000 0.0958 0.0958 0.0000 1.0000\n F F2 1.0000 0.1311 0.4160 0.0237 1.0000\n F F3 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "fb8e7dee-37ff-4595-9d95-0ad04c312491", "mp_id": "mp-761082", "action_prompt": "Rotate all surrounding atoms within 3.1689 angstrom of the center atom at index 20 by 78.7155 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5MnCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5MnCr3O8\n_chemical_formula_sum 'Li20 Mn4 Cr12 O32'\n_cell_volume 632.8188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1978 0.0488 0.0568 1\n Li Li1 1 0.1472 0.8528 0.2500 1\n Li Li2 1 0.1330 0.6104 0.4830 1\n Li Li3 1 0.1104 0.3670 0.7330 1\n Li Li4 1 0.9512 0.8022 0.4432 1\n Li Li5 1 0.0488 0.1978 0.9432 1\n Li Li6 1 0.8896 0.6330 0.2330 1\n Li Li7 1 0.8670 0.3896 0.9830 1\n Li Li8 1 0.8528 0.1472 0.7500 1\n Li Li9 1 0.8022 0.9512 0.5568 1\n Li Li10 1 0.6978 0.4512 0.1932 1\n Li Li11 1 0.6104 0.1330 0.5170 1\n Li Li12 1 0.6330 0.8896 0.7670 1\n Li Li13 1 0.6472 0.6472 0.0000 1\n Li Li14 1 0.4512 0.6978 0.8068 1\n Li Li15 1 0.5488 0.3022 0.3068 1\n Li Li16 1 0.3528 0.3528 0.5000 1\n Li Li17 1 0.3670 0.1104 0.2670 1\n Li Li18 1 0.3896 0.8670 0.0170 1\n Li Li19 1 0.3022 0.5488 0.6932 1\n Mn Mn20 1 0.1191 0.1191 0.5000 1\n Mn Mn21 1 0.8809 0.8809 0.0000 1\n Mn Mn22 1 0.6191 0.3809 0.7500 1\n Mn Mn23 1 0.3809 0.6191 0.2500 1\n Cr Cr24 1 0.1291 0.8709 0.7500 1\n Cr Cr25 1 0.1210 0.3737 0.2473 1\n Cr Cr26 1 0.8790 0.6263 0.7473 1\n Cr Cr27 1 0.8709 0.1291 0.2500 1\n Cr Cr28 1 0.6210 0.1263 0.0027 1\n Cr Cr29 1 0.6291 0.6291 0.5000 1\n Cr Cr30 1 0.3709 0.3709 0.0000 1\n Cr Cr31 1 0.3790 0.8737 0.5027 1\n Cr Cr32 1 0.1263 0.6210 0.9973 1\n Cr Cr33 1 0.8737 0.3790 0.4973 1\n Cr Cr34 1 0.6263 0.8790 0.2527 1\n Cr Cr35 1 0.3737 0.1210 0.7527 1\n O O36 1 0.1222 0.6137 0.2403 1\n O O37 1 0.1373 0.1066 0.7597 1\n O O38 1 0.1334 0.3870 0.0047 1\n O O39 1 0.1457 0.8665 0.5060 1\n O O40 1 0.1130 0.6334 0.7547 1\n O O41 1 0.1066 0.1373 0.2403 1\n O O42 1 0.1137 0.3778 0.4903 1\n O O43 1 0.1335 0.8543 0.9940 1\n O O44 1 0.8665 0.1457 0.4940 1\n O O45 1 0.8863 0.6222 0.9903 1\n O O46 1 0.8934 0.8627 0.7403 1\n O O47 1 0.8870 0.3666 0.2547 1\n O O48 1 0.8543 0.1335 0.0060 1\n O O49 1 0.8666 0.6130 0.5047 1\n O O50 1 0.8627 0.8934 0.2597 1\n O O51 1 0.8778 0.3863 0.7403 1\n O O52 1 0.6222 0.8863 0.0097 1\n O O53 1 0.6373 0.3934 0.4903 1\n O O54 1 0.6457 0.6335 0.7440 1\n O O55 1 0.6334 0.1130 0.2453 1\n O O56 1 0.6066 0.3627 0.0097 1\n O O57 1 0.6130 0.8666 0.4953 1\n O O58 1 0.6137 0.1222 0.7597 1\n O O59 1 0.6335 0.6457 0.2560 1\n O O60 1 0.3665 0.3543 0.7560 1\n O O61 1 0.3863 0.8778 0.2597 1\n O O62 1 0.3870 0.1334 0.9953 1\n O O63 1 0.3934 0.6373 0.5097 1\n O O64 1 0.3666 0.8870 0.7453 1\n O O65 1 0.3543 0.3665 0.2440 1\n O O66 1 0.3627 0.6066 0.9903 1\n O O67 1 0.3778 0.1137 0.5097 1\n", "output": "data_image0\n_chemical_formula_structural Li20Mn4Cr12O32\n_chemical_formula_sum \"Li20 Mn4 Cr12 O32\"\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1978 0.0488 0.0568 1.0000\n Li Li2 1.0000 0.8876 0.8528 0.4226 1.0000\n Li Li3 1.0000 0.1330 0.6104 0.4830 1.0000\n Li Li4 1.0000 0.3384 0.3670 0.5545 1.0000\n Li Li5 1.0000 0.2281 0.8022 0.6451 1.0000\n Li Li6 1.0000 0.0488 0.1978 0.9432 1.0000\n Li Li7 1.0000 0.8896 0.6330 0.2330 1.0000\n Li Li8 1.0000 0.8670 0.3896 0.9830 1.0000\n Li Li9 1.0000 0.4998 0.1472 0.8049 1.0000\n Li Li10 1.0000 0.3067 0.9512 0.8184 1.0000\n Li Li11 1.0000 0.6978 0.4512 0.1932 1.0000\n Li Li12 1.0000 0.6104 0.1330 0.5170 1.0000\n Li Li13 1.0000 0.6330 0.8896 0.7670 1.0000\n Li Li14 1.0000 0.6472 0.6472 0.0000 1.0000\n Li Li15 1.0000 0.4512 0.6978 0.8068 1.0000\n Li Li16 1.0000 0.5488 0.3022 0.3068 1.0000\n Li Li17 1.0000 0.1649 0.3528 0.2630 1.0000\n Li Li18 1.0000 0.9467 0.1104 0.2031 1.0000\n Li Li19 1.0000 0.3896 0.8670 0.0170 1.0000\n Li Li20 1.0000 0.3022 0.5488 0.6932 1.0000\n Mn Mn1 1.0000 0.1191 0.1191 0.5000 1.0000\n Mn Mn2 1.0000 0.8809 0.8809 0.0000 1.0000\n Mn Mn3 1.0000 0.6191 0.3809 0.7500 1.0000\n Mn Mn4 1.0000 0.3809 0.6191 0.2500 1.0000\n Cr Cr1 1.0000 0.3582 0.8709 0.5389 1.0000\n Cr Cr2 1.0000 0.8799 0.3737 0.4487 1.0000\n Cr Cr3 1.0000 0.8790 0.6263 0.7473 1.0000\n Cr Cr4 1.0000 0.0292 0.1291 0.6886 1.0000\n Cr Cr5 1.0000 0.6210 0.1263 0.0027 1.0000\n Cr Cr6 1.0000 0.6291 0.6291 0.5000 1.0000\n Cr Cr7 1.0000 0.3709 0.3709 0.0000 1.0000\n Cr Cr8 1.0000 0.1726 0.8737 0.2370 1.0000\n Cr Cr9 1.0000 0.1263 0.6210 0.9973 1.0000\n Cr Cr10 1.0000 0.2642 0.3790 0.7343 1.0000\n Cr Cr11 1.0000 0.6263 0.8790 0.2527 1.0000\n Cr Cr12 1.0000 0.4086 0.1210 0.2913 1.0000\n O O1 1.0000 0.1222 0.6137 0.2403 1.0000\n O O2 1.0000 0.3689 0.1066 0.5324 1.0000\n O O3 1.0000 0.1334 0.3870 0.0047 1.0000\n O O4 1.0000 0.1300 0.8665 0.4743 1.0000\n O O5 1.0000 0.1130 0.6334 0.7547 1.0000\n O O6 1.0000 0.8704 0.1373 0.4619 1.0000\n O O7 1.0000 0.1089 0.3778 0.5036 1.0000\n O O8 1.0000 0.1335 0.8543 0.9940 1.0000\n O O9 1.0000 0.2597 0.1457 0.7409 1.0000\n O O10 1.0000 0.8863 0.6222 0.9903 1.0000\n O O11 1.0000 0.8934 0.8627 0.7403 1.0000\n O O12 1.0000 0.8870 0.3666 0.2547 1.0000\n O O13 1.0000 0.8543 0.1335 0.0060 1.0000\n O O14 1.0000 0.8666 0.6130 0.5047 1.0000\n O O15 1.0000 0.8627 0.8934 0.2597 1.0000\n O O16 1.0000 0.8778 0.3863 0.7403 1.0000\n O O17 1.0000 0.6222 0.8863 0.0097 1.0000\n O O18 1.0000 0.6373 0.3934 0.4903 1.0000\n O O19 1.0000 0.6457 0.6335 0.7440 1.0000\n O O20 1.0000 0.6334 0.1130 0.2453 1.0000\n O O21 1.0000 0.6066 0.3627 0.0097 1.0000\n O O22 1.0000 0.6130 0.8666 0.4953 1.0000\n O O23 1.0000 0.6137 0.1222 0.7597 1.0000\n O O24 1.0000 0.6335 0.6457 0.2560 1.0000\n O O25 1.0000 0.3665 0.3543 0.7560 1.0000\n O O26 1.0000 0.3863 0.8778 0.2597 1.0000\n O O27 1.0000 0.3870 0.1334 0.9953 1.0000\n O O28 1.0000 0.3934 0.6373 0.5097 1.0000\n O O29 1.0000 0.3666 0.8870 0.7453 1.0000\n O O30 1.0000 0.3543 0.3665 0.2440 1.0000\n O O31 1.0000 0.3627 0.6066 0.9903 1.0000\n O O32 1.0000 0.1790 0.1137 0.2396 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ad448727-8137-4f7d-b345-ff3f36bee46a", "mp_id": "mp-761112", "action_prompt": "Rotate all surrounding atoms within 3.7558 angstrom of the center atom at index 29 by 75.8203 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2VCr(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr(P2O7)2\n_chemical_formula_sum 'Li4 V2 Cr2 P8 O28'\n_cell_volume 532.8174\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8630 0.6768 0.6615 1\n Li Li1 1 0.3630 0.3232 0.3385 1\n Li Li2 1 0.8628 0.6764 0.1617 1\n Li Li3 1 0.3628 0.3236 0.8383 1\n V V4 1 0.4995 0.7293 0.6419 1\n V V5 1 0.9995 0.2707 0.3581 1\n Cr Cr6 1 0.5002 0.7273 0.1426 1\n Cr Cr7 1 0.0002 0.2727 0.8574 1\n P P8 1 0.1798 0.5216 0.5504 1\n P P9 1 0.7846 0.0865 0.6449 1\n P P10 1 0.2846 0.9135 0.3551 1\n P P11 1 0.6798 0.4784 0.4496 1\n P P12 1 0.1806 0.5228 0.0496 1\n P P13 1 0.7831 0.0848 0.1430 1\n P P14 1 0.2831 0.9152 0.8570 1\n P P15 1 0.6806 0.4772 0.9504 1\n O O16 1 0.3223 0.8534 0.7245 1\n O O17 1 0.6969 0.8851 0.6850 1\n O O18 1 0.0365 0.4818 0.6567 1\n O O19 1 0.3440 0.5043 0.6269 1\n O O20 1 0.6783 0.6059 0.5515 1\n O O21 1 0.4349 0.9173 0.4483 1\n O O22 1 0.1524 0.7532 0.4528 1\n O O23 1 0.6524 0.2468 0.5472 1\n O O24 1 0.9349 0.0827 0.5517 1\n O O25 1 0.1783 0.3941 0.4485 1\n O O26 1 0.8440 0.4957 0.3731 1\n O O27 1 0.5365 0.5182 0.3433 1\n O O28 1 0.3242 0.8524 0.2230 1\n O O29 1 0.6933 0.8833 0.1842 1\n O O30 1 0.1969 0.1149 0.3150 1\n O O31 1 0.8223 0.1466 0.2755 1\n O O32 1 0.0383 0.4819 0.1570 1\n O O33 1 0.3460 0.5094 0.1256 1\n O O34 1 0.6797 0.6061 0.0506 1\n O O35 1 0.4336 0.9176 0.9493 1\n O O36 1 0.1514 0.7540 0.9528 1\n O O37 1 0.6514 0.2460 0.0472 1\n O O38 1 0.9336 0.0824 0.0507 1\n O O39 1 0.1797 0.3939 0.9494 1\n O O40 1 0.8460 0.4906 0.8744 1\n O O41 1 0.5383 0.5181 0.8430 1\n O O42 1 0.1933 0.1167 0.8158 1\n O O43 1 0.8242 0.1476 0.7770 1\n", "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P8O28\n_chemical_formula_sum \"Li4 V2 Cr2 P8 O28\"\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8630 0.6768 0.6615 1.0000\n Li Li2 1.0000 0.3630 0.3232 0.3385 1.0000\n Li Li3 1.0000 0.7593 0.6033 0.3254 1.0000\n Li Li4 1.0000 0.3628 0.3236 0.8383 1.0000\n V V1 1.0000 0.4995 0.7293 0.6419 1.0000\n V V2 1.0000 0.9995 0.2707 0.3581 1.0000\n Cr Cr1 1.0000 0.6912 0.7879 0.0069 1.0000\n Cr Cr2 1.0000 0.0002 0.2727 0.8574 1.0000\n P P1 1.0000 0.1798 0.5216 0.5504 1.0000\n P P2 1.0000 0.7846 0.0865 0.6449 1.0000\n P P3 1.0000 0.2846 0.9135 0.3551 1.0000\n P P4 1.0000 0.4018 0.5730 0.2375 1.0000\n P P5 1.0000 0.1806 0.5228 0.0496 1.0000\n P P6 1.0000 0.7601 0.0362 0.2519 1.0000\n P P7 1.0000 0.2831 0.9152 0.8570 1.0000\n P P8 1.0000 0.6806 0.4772 0.9504 1.0000\n O O1 1.0000 0.3223 0.8534 0.7245 1.0000\n O O2 1.0000 0.6969 0.8851 0.6850 1.0000\n O O3 1.0000 0.0365 0.4818 0.6567 1.0000\n O O4 1.0000 0.3440 0.5043 0.6269 1.0000\n O O5 1.0000 0.2908 0.7354 0.2611 1.0000\n O O6 1.0000 0.3432 0.1060 0.0252 1.0000\n O O7 1.0000 0.1524 0.7532 0.4528 1.0000\n O O8 1.0000 0.6524 0.2468 0.5472 1.0000\n O O9 1.0000 0.9349 0.0827 0.5517 1.0000\n O O10 1.0000 0.1783 0.3941 0.4485 1.0000\n O O11 1.0000 0.5251 0.5011 0.3610 1.0000\n O O12 1.0000 0.4822 0.6324 0.0875 1.0000\n O O13 1.0000 0.5609 0.0080 0.8741 1.0000\n O O14 1.0000 0.6933 0.8833 0.1842 1.0000\n O O15 1.0000 0.1969 0.1149 0.3150 1.0000\n O O16 1.0000 0.6258 0.1275 0.3182 1.0000\n O O17 1.0000 0.0383 0.4819 0.1570 1.0000\n O O18 1.0000 0.3460 0.5094 0.1256 1.0000\n O O19 1.0000 0.8351 0.5663 0.1397 1.0000\n O O20 1.0000 0.7989 0.2756 0.1468 1.0000\n O O21 1.0000 0.1514 0.7540 0.9528 1.0000\n O O22 1.0000 0.8319 0.2160 0.1143 1.0000\n O O23 1.0000 0.8972 0.9446 0.3595 1.0000\n O O24 1.0000 0.1797 0.3939 0.9494 1.0000\n O O25 1.0000 0.8460 0.4906 0.8744 1.0000\n O O26 1.0000 0.5383 0.5181 0.8430 1.0000\n O O27 1.0000 0.1933 0.1167 0.8158 1.0000\n O O28 1.0000 0.8242 0.1476 0.7770 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "27c82b5c-7705-42ab-9cdb-9cdfad4a469b", "mp_id": "mp-7614", "action_prompt": "Rotate all surrounding atoms within 3.4176 angstrom of the center atom at index 37 by 298.3912 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Si(Ag4S3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si(Ag4S3)2\n_chemical_formula_sum 'Si4 Ag32 S24'\n_cell_volume 1190.1726\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2646 0.0318 0.3766 1\n Si Si1 1 0.7354 0.5318 0.6234 1\n Si Si2 1 0.2354 0.0318 0.8766 1\n Si Si3 1 0.7646 0.5318 0.1234 1\n Ag Ag4 1 0.0739 0.3628 0.9318 1\n Ag Ag5 1 0.1323 0.4771 0.7598 1\n Ag Ag6 1 0.8677 0.9771 0.2402 1\n Ag Ag7 1 0.3677 0.4771 0.2598 1\n Ag Ag8 1 0.2633 0.5451 0.0630 1\n Ag Ag9 1 0.7367 0.0451 0.9370 1\n Ag Ag10 1 0.2367 0.5451 0.5630 1\n Ag Ag11 1 0.7633 0.0451 0.4370 1\n Ag Ag12 1 0.3866 0.6903 0.4117 1\n Ag Ag13 1 0.6134 0.1903 0.5883 1\n Ag Ag14 1 0.1134 0.6903 0.9117 1\n Ag Ag15 1 0.8866 0.1903 0.0883 1\n Ag Ag16 1 0.4929 0.7947 0.2256 1\n Ag Ag17 1 0.5071 0.2947 0.7744 1\n Ag Ag18 1 0.0071 0.7947 0.7256 1\n Ag Ag19 1 0.9929 0.2947 0.2744 1\n Ag Ag20 1 0.9261 0.8628 0.0682 1\n Ag Ag21 1 0.6323 0.9771 0.7402 1\n Ag Ag22 1 0.5739 0.8628 0.5682 1\n Ag Ag23 1 0.4261 0.3628 0.4318 1\n Ag Ag24 1 0.1200 0.6903 0.2685 1\n Ag Ag25 1 0.8800 0.1903 0.7315 1\n Ag Ag26 1 0.3800 0.6903 0.7685 1\n Ag Ag27 1 0.6200 0.1903 0.2315 1\n Ag Ag28 1 0.4831 0.7696 0.0137 1\n Ag Ag29 1 0.5169 0.2696 0.9863 1\n Ag Ag30 1 0.0169 0.7696 0.5137 1\n Ag Ag31 1 0.9831 0.2696 0.4863 1\n Ag Ag32 1 0.7286 0.5134 0.3684 1\n Ag Ag33 1 0.2714 0.0134 0.6316 1\n Ag Ag34 1 0.7714 0.5134 0.8684 1\n Ag Ag35 1 0.2286 0.0134 0.1316 1\n S S36 1 0.9942 0.4107 0.1215 1\n S S37 1 0.0058 0.9107 0.8785 1\n S S38 1 0.5058 0.4107 0.6215 1\n S S39 1 0.4942 0.9107 0.3785 1\n S S40 1 0.7704 0.6485 0.0079 1\n S S41 1 0.2296 0.1485 0.9921 1\n S S42 1 0.7296 0.6485 0.5079 1\n S S43 1 0.2704 0.1485 0.4921 1\n S S44 1 0.7695 0.6524 0.2364 1\n S S45 1 0.2305 0.1524 0.7636 1\n S S46 1 0.7305 0.6524 0.7364 1\n S S47 1 0.2695 0.1524 0.2636 1\n S S48 1 0.1741 0.5136 0.3871 1\n S S49 1 0.8259 0.0136 0.6129 1\n S S50 1 0.3259 0.5136 0.8871 1\n S S51 1 0.6741 0.0136 0.1129 1\n S S52 1 0.2288 0.7763 0.1208 1\n S S53 1 0.7712 0.2763 0.8792 1\n S S54 1 0.2712 0.7763 0.6208 1\n S S55 1 0.7288 0.2763 0.3792 1\n S S56 1 0.0328 0.9116 0.3727 1\n S S57 1 0.9672 0.4116 0.6273 1\n S S58 1 0.4672 0.9116 0.8727 1\n S S59 1 0.5328 0.4116 0.1273 1\n", "output": "data_image0\n_chemical_formula_structural Si4Ag32S24\n_chemical_formula_sum \"Si4 Ag32 S24\"\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2646 0.0318 0.3766 1.0000\n Si Si2 1.0000 0.7354 0.5318 0.6234 1.0000\n Si Si3 1.0000 0.2096 0.6355 0.8766 1.0000\n Si Si4 1.0000 0.7646 0.5318 0.1234 1.0000\n Ag Ag1 1.0000 0.0739 0.3628 0.9318 1.0000\n Ag Ag2 1.0000 0.1323 0.4771 0.7598 1.0000\n Ag Ag3 1.0000 0.8677 0.9771 0.2402 1.0000\n Ag Ag4 1.0000 0.3677 0.4771 0.2598 1.0000\n Ag Ag5 1.0000 0.2633 0.5451 0.0630 1.0000\n Ag Ag6 1.0000 0.4314 0.9533 0.9370 1.0000\n Ag Ag7 1.0000 0.2367 0.5451 0.5630 1.0000\n Ag Ag8 1.0000 0.7633 0.0451 0.4370 1.0000\n Ag Ag9 1.0000 0.3866 0.6903 0.4117 1.0000\n Ag Ag10 1.0000 0.6134 0.1903 0.5883 1.0000\n Ag Ag11 1.0000 0.3314 0.8727 0.9117 1.0000\n Ag Ag12 1.0000 0.8866 0.1903 0.0883 1.0000\n Ag Ag13 1.0000 0.4929 0.7947 0.2256 1.0000\n Ag Ag14 1.0000 0.5071 0.2947 0.7744 1.0000\n Ag Ag15 1.0000 0.1508 0.8564 0.7256 1.0000\n Ag Ag16 1.0000 0.9929 0.2947 0.2744 1.0000\n Ag Ag17 1.0000 0.5030 0.4598 0.0682 1.0000\n Ag Ag18 1.0000 0.6323 0.9771 0.7402 1.0000\n Ag Ag19 1.0000 0.5739 0.8628 0.5682 1.0000\n Ag Ag20 1.0000 0.4261 0.3628 0.4318 1.0000\n Ag Ag21 1.0000 0.1200 0.6903 0.2685 1.0000\n Ag Ag22 1.0000 0.8800 0.1903 0.7315 1.0000\n Ag Ag23 1.0000 0.3800 0.6903 0.7685 1.0000\n Ag Ag24 1.0000 0.6200 0.1903 0.2315 1.0000\n Ag Ag25 1.0000 0.4831 0.7696 0.0137 1.0000\n Ag Ag26 1.0000 0.5169 0.2696 0.9863 1.0000\n Ag Ag27 1.0000 0.0169 0.7696 0.5137 1.0000\n Ag Ag28 1.0000 0.9831 0.2696 0.4863 1.0000\n Ag Ag29 1.0000 0.7286 0.5134 0.3684 1.0000\n Ag Ag30 1.0000 0.2714 0.0134 0.6316 1.0000\n Ag Ag31 1.0000 0.7714 0.5134 0.8684 1.0000\n Ag Ag32 1.0000 0.2286 0.0134 0.1316 1.0000\n S S1 1.0000 0.9942 0.4107 0.1215 1.0000\n S S2 1.0000 0.0058 0.9107 0.8785 1.0000\n S S3 1.0000 0.5058 0.4107 0.6215 1.0000\n S S4 1.0000 0.4942 0.9107 0.3785 1.0000\n S S5 1.0000 0.7704 0.6485 0.0079 1.0000\n S S6 1.0000 0.2296 0.1485 0.9921 1.0000\n S S7 1.0000 0.7296 0.6485 0.5079 1.0000\n S S8 1.0000 0.2704 0.1485 0.4921 1.0000\n S S9 1.0000 0.7695 0.6524 0.2364 1.0000\n S S10 1.0000 0.2305 0.1524 0.7636 1.0000\n S S11 1.0000 0.7305 0.6524 0.7364 1.0000\n S S12 1.0000 0.2695 0.1524 0.2636 1.0000\n S S13 1.0000 0.1741 0.5136 0.3871 1.0000\n S S14 1.0000 0.8259 0.0136 0.6129 1.0000\n S S15 1.0000 0.3259 0.5136 0.8871 1.0000\n S S16 1.0000 0.6741 0.0136 0.1129 1.0000\n S S17 1.0000 0.2288 0.7763 0.1208 1.0000\n S S18 1.0000 0.7712 0.2763 0.8792 1.0000\n S S19 1.0000 0.2712 0.7763 0.6208 1.0000\n S S20 1.0000 0.7288 0.2763 0.3792 1.0000\n S S21 1.0000 0.0328 0.9116 0.3727 1.0000\n S S22 1.0000 0.9672 0.4116 0.6273 1.0000\n S S23 1.0000 0.4672 0.9116 0.8727 1.0000\n S S24 1.0000 0.5328 0.4116 0.1273 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1c243d58-a88e-4c03-8e6c-62c70a29b0ac", "mp_id": "mp-762304", "action_prompt": "Rotate all surrounding atoms within 2.6933 angstrom of the center atom at index 1 by 55.9223 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BiOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOF\n_chemical_formula_sum 'Bi4 O4 F4'\n_cell_volume 199.6091\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2431 0.4560 0.6960 1\n Bi Bi1 1 0.2431 0.0440 0.1960 1\n Bi Bi2 1 0.7569 0.9560 0.8040 1\n Bi Bi3 1 0.7569 0.5440 0.3040 1\n O O4 1 0.0751 0.1702 0.8714 1\n O O5 1 0.0751 0.3298 0.3714 1\n O O6 1 0.9249 0.6702 0.6286 1\n O O7 1 0.9249 0.8298 0.1286 1\n F F8 1 0.4407 0.7595 0.9788 1\n F F9 1 0.4407 0.7405 0.4788 1\n F F10 1 0.5593 0.2595 0.5212 1\n F F11 1 0.5593 0.2405 0.0212 1\n", "output": "data_image0\n_chemical_formula_structural Bi4O4F4\n_chemical_formula_sum \"Bi4 O4 F4\"\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2431 0.4560 0.6960 1.0000\n Bi Bi2 1.0000 0.2431 0.0440 0.1960 1.0000\n Bi Bi3 1.0000 0.7569 0.9560 0.8040 1.0000\n Bi Bi4 1.0000 0.7569 0.5440 0.3040 1.0000\n O O1 1.0000 0.7480 0.1702 0.7695 1.0000\n O O2 1.0000 0.3156 0.3298 0.4448 1.0000\n O O3 1.0000 0.9249 0.6702 0.6286 1.0000\n O O4 1.0000 0.5060 0.8298 0.6050 1.0000\n F F1 1.0000 0.0131 0.7595 0.5458 1.0000\n F F2 1.0000 0.5807 0.7405 0.2211 1.0000\n F F3 1.0000 0.5593 0.2595 0.5212 1.0000\n F F4 1.0000 0.2409 0.2405 0.8287 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "683c9732-1bc4-4854-9a43-9bce6557e73d", "mp_id": "mp-7625", "action_prompt": "Rotate all surrounding atoms within 3.8501 angstrom of the center atom at index 21 by 167.1702 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y3ReB7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3ReB7\n_chemical_formula_sum 'Y6 Re2 B14'\n_cell_volume 262.1010\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.8953 0.1047 0.9402 1\n Y Y1 1 0.1047 0.8953 0.0598 1\n Y Y2 1 0.7583 0.2417 0.2500 1\n Y Y3 1 0.2417 0.7583 0.7500 1\n Y Y4 1 0.8953 0.1047 0.5598 1\n Y Y5 1 0.1047 0.8953 0.4402 1\n Re Re6 1 0.0533 0.9467 0.7500 1\n Re Re7 1 0.9467 0.0533 0.2500 1\n B B8 1 0.5424 0.4576 0.2500 1\n B B9 1 0.4576 0.5424 0.7500 1\n B B10 1 0.5207 0.4793 0.9039 1\n B B11 1 0.4793 0.5207 0.0961 1\n B B12 1 0.4793 0.5207 0.4039 1\n B B13 1 0.5207 0.4793 0.5961 1\n B B14 1 0.6315 0.3685 0.8492 1\n B B15 1 0.3685 0.6315 0.1508 1\n B B16 1 0.7270 0.2730 0.9658 1\n B B17 1 0.2730 0.7270 0.0342 1\n B B18 1 0.2730 0.7270 0.4658 1\n B B19 1 0.7270 0.2730 0.5342 1\n B B20 1 0.6315 0.3685 0.6508 1\n B B21 1 0.3685 0.6315 0.3492 1\n", "output": "data_image0\n_chemical_formula_structural Y6Re2B14\n_chemical_formula_sum \"Y6 Re2 B14\"\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.8953 0.1047 0.9402 1.0000\n Y Y2 1.0000 0.1047 0.8953 0.0598 1.0000\n Y Y3 1.0000 0.4005 0.9520 0.4778 1.0000\n Y Y4 1.0000 0.2417 0.7583 0.7500 1.0000\n Y Y5 1.0000 0.9505 0.2716 0.1870 1.0000\n Y Y6 1.0000 0.1047 0.8953 0.4402 1.0000\n Re Re1 1.0000 0.0533 0.9467 0.7500 1.0000\n Re Re2 1.0000 0.9254 0.1357 0.4933 1.0000\n B B1 1.0000 0.7991 0.7415 0.4601 1.0000\n B B2 1.0000 0.4576 0.5424 0.7500 1.0000\n B B3 1.0000 0.5207 0.4793 0.9039 1.0000\n B B4 1.0000 0.5396 0.5875 0.6049 1.0000\n B B5 1.0000 0.7067 0.7723 0.3049 1.0000\n B B6 1.0000 0.9267 0.9282 0.1208 1.0000\n B B7 1.0000 0.6315 0.3685 0.8492 1.0000\n B B8 1.0000 0.2608 0.5124 0.5425 1.0000\n B B9 1.0000 0.7270 0.2730 0.9658 1.0000\n B B10 1.0000 0.9315 0.3492 0.6485 1.0000\n B B11 1.0000 0.1659 0.6084 0.2275 1.0000\n B B12 1.0000 0.4675 0.0921 0.1982 1.0000\n B B13 1.0000 0.6315 0.3685 0.6508 1.0000\n B B14 1.0000 0.3685 0.6315 0.3492 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "56db731a-53a5-4b58-aace-1e28910f3ba4", "mp_id": "mp-762521", "action_prompt": "Rotate all surrounding atoms within 3.5499 angstrom of the center atom at index 34 by 60.6806 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiMn3Al2(HO2)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3Al2(HO2)6\n_chemical_formula_sum 'Li2 Mn6 Al4 H12 O24'\n_cell_volume 437.7313\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7581 0.0110 0.4992 1\n Li Li1 1 0.0753 0.3225 0.5009 1\n Mn Mn2 1 0.9954 0.9978 0.9961 1\n Mn Mn3 1 0.4959 0.9988 0.9975 1\n Mn Mn4 1 0.3344 0.3358 0.0027 1\n Mn Mn5 1 0.1676 0.6670 0.0008 1\n Mn Mn6 1 0.8382 0.3362 0.0048 1\n Mn Mn7 1 0.6656 0.6642 0.9967 1\n Al Al8 1 0.2468 0.0047 0.4973 1\n Al Al9 1 0.5863 0.3284 0.5023 1\n Al Al10 1 0.9172 0.6666 0.5001 1\n Al Al11 1 0.4164 0.6668 0.5003 1\n H H12 1 0.3889 0.0254 0.2899 1\n H H13 1 0.9109 0.3249 0.7099 1\n H H14 1 0.9211 0.0089 0.2898 1\n H H15 1 0.7715 0.6501 0.7132 1\n H H16 1 0.4469 0.3054 0.7102 1\n H H17 1 0.7208 0.3627 0.2955 1\n H H18 1 0.2612 0.6603 0.7048 1\n H H19 1 0.5684 0.6752 0.2958 1\n H H20 1 0.2561 0.3612 0.3006 1\n H H21 1 0.1137 0.9707 0.7047 1\n H H22 1 0.0672 0.6782 0.2866 1\n H H23 1 0.5762 0.9754 0.6997 1\n O O24 1 0.2171 0.0688 0.8995 1\n O O25 1 0.4482 0.0750 0.3939 1\n O O26 1 0.8533 0.2859 0.6072 1\n O O27 1 0.0514 0.3989 0.9006 1\n O O28 1 0.7021 0.0747 0.8946 1\n O O29 1 0.9797 0.0472 0.3924 1\n O O30 1 0.1226 0.2808 0.1063 1\n O O31 1 0.7033 0.6099 0.6079 1\n O O32 1 0.5524 0.3939 0.9004 1\n O O33 1 0.3847 0.2589 0.6063 1\n O O34 1 0.6172 0.2693 0.1050 1\n O O35 1 0.7840 0.4101 0.3994 1\n O O36 1 0.2029 0.6171 0.6004 1\n O O37 1 0.3582 0.7407 0.8902 1\n O O38 1 0.4498 0.6018 0.1015 1\n O O39 1 0.3233 0.4099 0.4045 1\n O O40 1 0.6306 0.7158 0.3996 1\n O O41 1 0.0495 0.9235 0.6009 1\n O O42 1 0.8826 0.7128 0.8927 1\n O O43 1 0.2943 0.9273 0.1043 1\n O O44 1 0.9741 0.5962 0.1111 1\n O O45 1 0.1303 0.7243 0.3926 1\n O O46 1 0.5105 0.9235 0.5957 1\n O O47 1 0.7777 0.9357 0.0944 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mn6Al4H12O24\n_chemical_formula_sum \"Li2 Mn6 Al4 H12 O24\"\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7581 0.0110 0.4992 1.0000\n Li Li2 1.0000 0.0753 0.3225 0.5009 1.0000\n Mn Mn1 1.0000 0.9954 0.9978 0.9961 1.0000\n Mn Mn2 1.0000 0.0931 0.9783 0.9514 1.0000\n Mn Mn3 1.0000 0.4347 0.4200 0.1925 1.0000\n Mn Mn4 1.0000 0.1676 0.6670 0.0008 1.0000\n Mn Mn5 1.0000 0.5193 0.2981 0.9190 1.0000\n Mn Mn6 1.0000 0.6656 0.6642 0.9967 1.0000\n Al Al1 1.0000 0.2468 0.0047 0.4973 1.0000\n Al Al2 1.0000 0.5863 0.3284 0.5023 1.0000\n Al Al3 1.0000 0.9172 0.6666 0.5001 1.0000\n Al Al4 1.0000 0.4164 0.6668 0.5003 1.0000\n H H1 1.0000 0.7994 0.0441 0.3321 1.0000\n H H2 1.0000 0.9109 0.3249 0.7099 1.0000\n H H3 1.0000 0.9211 0.0089 0.2898 1.0000\n H H4 1.0000 0.7715 0.6501 0.7132 1.0000\n H H5 1.0000 0.4469 0.3054 0.7102 1.0000\n H H6 1.0000 0.9388 0.3228 0.2056 1.0000\n H H7 1.0000 0.2612 0.6603 0.7048 1.0000\n H H8 1.0000 0.9865 0.6930 0.3358 1.0000\n H H9 1.0000 0.8711 0.4333 0.4629 1.0000\n H H10 1.0000 0.1137 0.9707 0.7047 1.0000\n H H11 1.0000 0.8928 0.8188 0.6032 1.0000\n H H12 1.0000 0.5762 0.9754 0.6997 1.0000\n O O1 1.0000 0.6883 0.0649 0.8906 1.0000\n O O2 1.0000 0.4482 0.0750 0.3939 1.0000\n O O3 1.0000 0.8533 0.2859 0.6072 1.0000\n O O4 1.0000 0.0514 0.3989 0.9006 1.0000\n O O5 1.0000 0.7606 0.9541 0.6230 1.0000\n O O6 1.0000 0.9797 0.0472 0.3924 1.0000\n O O7 1.0000 0.5420 0.4014 0.3778 1.0000\n O O8 1.0000 0.7033 0.6099 0.6079 1.0000\n O O9 1.0000 0.8185 0.3302 0.7569 1.0000\n O O10 1.0000 0.3847 0.2589 0.6063 1.0000\n O O11 1.0000 0.6172 0.2693 0.1050 1.0000\n O O12 1.0000 0.1145 0.3465 0.2563 1.0000\n O O13 1.0000 0.2029 0.6171 0.6004 1.0000\n O O14 1.0000 0.3582 0.7407 0.8902 1.0000\n O O15 1.0000 0.6615 0.6648 0.2436 1.0000\n O O16 1.0000 0.3233 0.4099 0.4045 1.0000\n O O17 1.0000 0.6306 0.7158 0.3996 1.0000\n O O18 1.0000 0.0495 0.9235 0.6009 1.0000\n O O19 1.0000 0.8826 0.7128 0.8927 1.0000\n O O20 1.0000 0.7155 0.0494 0.3794 1.0000\n O O21 1.0000 0.7592 0.5307 0.9637 1.0000\n O O22 1.0000 0.1303 0.7243 0.3926 1.0000\n O O23 1.0000 0.5105 0.9235 0.5957 1.0000\n O O24 1.0000 0.7807 0.9422 0.1092 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "606495c0-f8bf-40f1-b3bd-6474bba0bf8a", "mp_id": "mp-763259", "action_prompt": "Rotate all surrounding atoms within 3.4515 angstrom of the center atom at index 23 by 95.5866 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(PO4)2\n_chemical_formula_sum 'Mn6 P4 O16'\n_cell_volume 346.1563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.5001 1\n Mn Mn1 1 0.4135 0.1423 0.6215 1\n Mn Mn2 1 0.5866 0.8578 0.3784 1\n Mn Mn3 1 -0.0000 -0.0000 0.0000 1\n Mn Mn4 1 0.0866 0.6422 0.8784 1\n Mn Mn5 1 0.9134 0.3578 0.1216 1\n P P6 1 0.0331 0.6939 0.2983 1\n P P7 1 0.4669 0.1939 0.2017 1\n P P8 1 0.5331 0.8061 0.7983 1\n P P9 1 0.9669 0.3061 0.7017 1\n O O10 1 0.0411 0.5815 0.1429 1\n O O11 1 0.4589 0.0815 0.3571 1\n O O12 1 0.5411 0.9185 0.6429 1\n O O13 1 0.9589 0.4185 0.8571 1\n O O14 1 0.0489 0.1430 0.7612 1\n O O15 1 0.4511 0.6430 0.7388 1\n O O16 1 0.5489 0.3570 0.2612 1\n O O17 1 0.9511 0.8570 0.2388 1\n O O18 1 0.2006 0.1950 0.1269 1\n O O19 1 0.2994 0.6950 0.3731 1\n O O20 1 0.7006 0.3050 0.6269 1\n O O21 1 0.7994 0.8050 0.8731 1\n O O22 1 0.1763 0.3559 0.5649 1\n O O23 1 0.3237 0.8559 0.9351 1\n O O24 1 0.6763 0.1441 0.0649 1\n O O25 1 0.8237 0.6441 0.4351 1\n", "output": "data_image0\n_chemical_formula_structural Mn6P4O16\n_chemical_formula_sum \"Mn6 P4 O16\"\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.5001 1.0000\n Mn Mn2 1.0000 0.4135 0.1423 0.6215 1.0000\n Mn Mn3 1.0000 0.5866 0.8578 0.3784 1.0000\n Mn Mn4 1.0000 0.1061 0.2001 0.0000 1.0000\n Mn Mn5 1.0000 0.7050 0.7316 0.8784 1.0000\n Mn Mn6 1.0000 0.9134 0.3578 0.1216 1.0000\n P P1 1.0000 0.6784 0.6652 0.2983 1.0000\n P P2 1.0000 0.4669 0.1939 0.2017 1.0000\n P P3 1.0000 0.3981 0.9793 0.7983 1.0000\n P P4 1.0000 0.9669 0.3061 0.7017 1.0000\n O O1 1.0000 0.8777 0.6731 0.1429 1.0000\n O O2 1.0000 0.4589 0.0815 0.3571 1.0000\n O O3 1.0000 0.2261 0.9653 0.6429 1.0000\n O O4 1.0000 0.9589 0.4185 0.8571 1.0000\n O O5 1.0000 0.5443 0.7517 0.7612 1.0000\n O O6 1.0000 0.6811 0.9431 0.7388 1.0000\n O O7 1.0000 0.5489 0.3570 0.2612 1.0000\n O O8 1.0000 0.3251 0.1967 0.2388 1.0000\n O O9 1.0000 0.5022 0.8056 0.1269 1.0000\n O O10 1.0000 0.2994 0.6950 0.3731 1.0000\n O O11 1.0000 0.7006 0.3050 0.6269 1.0000\n O O12 1.0000 0.3672 0.1429 0.8731 1.0000\n O O13 1.0000 0.1763 0.3559 0.5649 1.0000\n O O14 1.0000 0.3237 0.8559 0.9351 1.0000\n O O15 1.0000 0.5457 0.0926 0.0649 1.0000\n O O16 1.0000 0.8237 0.6441 0.4351 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6bc1e908-853c-4791-925b-4cadf3d160f8", "mp_id": "mp-763484", "action_prompt": "Rotate all surrounding atoms within 2.8409 angstrom of the center atom at index 1 by 217.2446 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe4OF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4OF7\n_chemical_formula_sum 'Fe8 O2 F14'\n_cell_volume 301.9170\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5143 0.1329 0.3746 1\n Fe Fe1 1 0.4875 0.6267 0.8680 1\n Fe Fe2 1 0.4810 0.3963 0.6306 1\n Fe Fe3 1 0.5031 0.8779 0.1239 1\n Fe Fe4 1 0.9875 0.3733 0.1320 1\n Fe Fe5 1 0.9810 0.6037 0.3694 1\n Fe Fe6 1 0.0143 0.8671 0.6254 1\n Fe Fe7 1 0.0031 0.1221 0.8761 1\n O O8 1 0.8094 0.3622 0.3087 1\n O O9 1 0.3094 0.6378 0.6913 1\n F F10 1 0.7944 0.5946 0.5391 1\n F F11 1 0.8045 0.8482 0.8003 1\n F F12 1 0.8004 0.0999 0.0491 1\n F F13 1 0.7004 0.6049 0.0461 1\n F F14 1 0.7092 0.8477 0.3013 1\n F F15 1 0.7025 0.3407 0.7901 1\n F F16 1 0.6932 0.1136 0.5622 1\n F F17 1 0.3004 0.9001 0.9509 1\n F F18 1 0.2944 0.4054 0.4609 1\n F F19 1 0.3045 0.1518 0.1997 1\n F F20 1 0.2092 0.1523 0.6987 1\n F F21 1 0.2004 0.3951 0.9539 1\n F F22 1 0.2025 0.6593 0.2099 1\n F F23 1 0.1932 0.8864 0.4378 1\n", "output": "data_image0\n_chemical_formula_structural Fe8O2F14\n_chemical_formula_sum \"Fe8 O2 F14\"\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5143 0.1329 0.3746 1.0000\n Fe Fe2 1.0000 0.4875 0.6267 0.8680 1.0000\n Fe Fe3 1.0000 0.4810 0.3963 0.6306 1.0000\n Fe Fe4 1.0000 0.5031 0.8779 0.1239 1.0000\n Fe Fe5 1.0000 0.9875 0.3733 0.1320 1.0000\n Fe Fe6 1.0000 0.9810 0.6037 0.3694 1.0000\n Fe Fe7 1.0000 0.0143 0.8671 0.6254 1.0000\n Fe Fe8 1.0000 0.0031 0.1221 0.8761 1.0000\n O O1 1.0000 0.8094 0.3622 0.3087 1.0000\n O O2 1.0000 0.3890 0.5423 0.0566 1.0000\n F F1 1.0000 0.7944 0.5946 0.5391 1.0000\n F F2 1.0000 0.1431 0.8387 0.8366 1.0000\n F F3 1.0000 0.8004 0.0999 0.0491 1.0000\n F F4 1.0000 0.1997 0.2338 0.4650 1.0000\n F F5 1.0000 0.7092 0.8477 0.3013 1.0000\n F F6 1.0000 0.2104 0.3192 0.8722 1.0000\n F F7 1.0000 0.6932 0.1136 0.5622 1.0000\n F F8 1.0000 0.7493 0.9258 0.8524 1.0000\n F F9 1.0000 0.2944 0.4054 0.4609 1.0000\n F F10 1.0000 0.3045 0.1518 0.1997 1.0000\n F F11 1.0000 0.2092 0.1523 0.6987 1.0000\n F F12 1.0000 0.8329 0.4152 0.8770 1.0000\n F F13 1.0000 0.2025 0.6593 0.2099 1.0000\n F F14 1.0000 0.1932 0.8864 0.4378 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9561a0a2-ddb3-4f24-858f-4841af955cfa", "mp_id": "mp-763920", "action_prompt": "Rotate all surrounding atoms within 3.5938 angstrom of the center atom at index 3 by 306.6569 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6Fe5CoO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Fe5CoO12\n_chemical_formula_sum 'Li6 Fe5 Co1 O12'\n_cell_volume 224.5518\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7343 0.0581 0.7580 1\n Li Li1 1 0.0581 0.7343 0.7580 1\n Li Li2 1 0.6198 0.6198 0.2417 1\n Li Li3 1 0.3802 0.3802 0.7583 1\n Li Li4 1 0.9419 0.2657 0.2420 1\n Li Li5 1 0.2657 0.9419 0.2420 1\n Fe Fe6 1 0.5000 0.5000 0.5000 1\n Fe Fe7 1 0.3334 0.6666 0.0000 1\n Fe Fe8 1 0.6666 0.3334 0.0000 1\n Fe Fe9 1 0.8328 0.1672 0.5000 1\n Fe Fe10 1 0.1672 0.8328 0.5000 1\n Co Co11 1 0.0000 0.0000 0.0000 1\n O O12 1 0.8707 0.8707 0.3851 1\n O O13 1 0.7088 0.7088 0.8907 1\n O O14 1 0.7964 0.4631 0.6155 1\n O O15 1 0.4631 0.7964 0.6155 1\n O O16 1 0.0301 0.3525 0.8904 1\n O O17 1 0.3525 0.0301 0.8904 1\n O O18 1 0.6475 0.9699 0.1096 1\n O O19 1 0.9699 0.6475 0.1096 1\n O O20 1 0.5369 0.2036 0.3845 1\n O O21 1 0.2036 0.5369 0.3845 1\n O O22 1 0.2912 0.2912 0.1093 1\n O O23 1 0.1293 0.1293 0.6149 1\n", "output": "data_image0\n_chemical_formula_structural Li6Fe5CoO12\n_chemical_formula_sum \"Li6 Fe5 Co1 O12\"\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7662 0.1543 0.8721 1.0000\n Li Li2 1.0000 0.0225 0.6274 0.6329 1.0000\n Li Li3 1.0000 0.6198 0.6198 0.2417 1.0000\n Li Li4 1.0000 0.3802 0.3802 0.7583 1.0000\n Li Li5 1.0000 0.9419 0.2657 0.2420 1.0000\n Li Li6 1.0000 0.2657 0.9419 0.2420 1.0000\n Fe Fe1 1.0000 0.2295 0.9865 0.5882 1.0000\n Fe Fe2 1.0000 0.5459 0.1787 0.2820 1.0000\n Fe Fe3 1.0000 0.9124 0.9455 0.3999 1.0000\n Fe Fe4 1.0000 0.8328 0.1672 0.5000 1.0000\n Fe Fe5 1.0000 0.1672 0.8328 0.5000 1.0000\n Co Co1 1.0000 0.2790 0.7123 0.5178 1.0000\n O O1 1.0000 0.8707 0.8707 0.3851 1.0000\n O O2 1.0000 0.8086 0.8549 0.7075 1.0000\n O O3 1.0000 0.6452 0.1742 0.6584 1.0000\n O O4 1.0000 0.2786 0.4073 0.5404 1.0000\n O O5 1.0000 0.1651 0.6050 0.8334 1.0000\n O O6 1.0000 0.5196 0.3795 0.9475 1.0000\n O O7 1.0000 0.6475 0.9699 0.1096 1.0000\n O O8 1.0000 0.9699 0.6475 0.1096 1.0000\n O O9 1.0000 0.5369 0.2036 0.3845 1.0000\n O O10 1.0000 0.2036 0.5369 0.3845 1.0000\n O O11 1.0000 0.6505 0.1180 0.4688 1.0000\n O O12 1.0000 0.0108 0.9396 0.7762 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "23334dc4-810e-4839-b769-d2a36da8b114", "mp_id": "mp-765709", "action_prompt": "Rotate all surrounding atoms within 3.2213 angstrom of the center atom at index 16 by 252.9856 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Ti2Fe3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Fe3O10\n_chemical_formula_sum 'Li5 Ti2 Fe3 O10'\n_cell_volume 190.3992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4948 0.7799 0.4050 1\n Li Li1 1 0.5137 0.6004 0.7901 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5052 0.2201 0.5950 1\n Li Li4 1 0.4863 0.3996 0.2099 1\n Ti Ti5 1 0.0218 0.9042 0.6942 1\n Ti Ti6 1 0.9782 0.0958 0.3058 1\n Fe Fe7 1 0.5000 0.0000 0.0000 1\n Fe Fe8 1 0.0009 0.6874 0.1061 1\n Fe Fe9 1 0.9991 0.3126 0.8939 1\n O O10 1 0.2452 0.9512 0.8458 1\n O O11 1 0.7815 0.8658 0.5399 1\n O O12 1 0.7497 0.6846 0.9330 1\n O O13 1 0.2528 0.7841 0.2401 1\n O O14 1 0.2289 0.5769 0.6603 1\n O O15 1 0.7711 0.4231 0.3397 1\n O O16 1 0.7472 0.2159 0.7599 1\n O O17 1 0.2503 0.3154 0.0670 1\n O O18 1 0.2185 0.1342 0.4601 1\n O O19 1 0.7548 0.0488 0.1542 1\n", "output": "data_image0\n_chemical_formula_structural Li5Ti2Fe3O10\n_chemical_formula_sum \"Li5 Ti2 Fe3 O10\"\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4948 0.7799 0.4050 1.0000\n Li Li2 1.0000 0.1520 0.2332 0.7901 1.0000\n Li Li3 1.0000 0.1444 0.0541 0.5000 1.0000\n Li Li4 1.0000 0.7969 0.6065 0.5950 1.0000\n Li Li5 1.0000 0.4863 0.3996 0.2099 1.0000\n Ti Ti1 1.0000 0.5215 0.6580 0.6942 1.0000\n Ti Ti2 1.0000 0.9782 0.0958 0.3058 1.0000\n Fe Fe1 1.0000 0.6359 0.2926 0.0000 1.0000\n Fe Fe2 1.0000 0.0009 0.6874 0.1061 1.0000\n Fe Fe3 1.0000 0.7984 0.7995 0.8939 1.0000\n O O1 1.0000 0.5258 0.2746 0.8458 1.0000\n O O2 1.0000 0.4028 0.0985 0.5399 1.0000\n O O3 1.0000 0.1922 0.8290 0.9330 1.0000\n O O4 1.0000 0.2528 0.7841 0.2401 1.0000\n O O5 1.0000 0.1767 0.6433 0.6603 1.0000\n O O6 1.0000 0.9869 0.5072 0.3397 1.0000\n O O7 1.0000 0.7472 0.2159 0.7599 1.0000\n O O8 1.0000 0.9714 0.3215 0.0670 1.0000\n O O9 1.0000 0.7608 0.0520 0.4601 1.0000\n O O10 1.0000 0.6378 0.8759 0.1542 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "28bcaff8-b535-41ee-9197-b42f6b49dca4", "mp_id": "mp-766040", "action_prompt": "Rotate all surrounding atoms within 2.0828 angstrom of the center atom at index 40 by 119.0134 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4V2SiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V2SiO8\n_chemical_formula_sum 'Li16 V8 Si4 O32'\n_cell_volume 729.4606\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6689 0.3995 0.0963 1\n Li Li1 1 0.1663 0.3371 0.1625 1\n Li Li2 1 0.3368 0.8566 0.1573 1\n Li Li3 1 0.4216 0.5352 0.2190 1\n Li Li4 1 0.9216 0.4648 0.2810 1\n Li Li5 1 0.8368 0.1434 0.3427 1\n Li Li6 1 0.6663 0.6629 0.3375 1\n Li Li7 1 0.1689 0.6005 0.4037 1\n Li Li8 1 0.8311 0.3995 0.5963 1\n Li Li9 1 0.3337 0.3371 0.6625 1\n Li Li10 1 0.1632 0.8566 0.6573 1\n Li Li11 1 0.0784 0.5352 0.7190 1\n Li Li12 1 0.5784 0.4648 0.7810 1\n Li Li13 1 0.6632 0.1434 0.8427 1\n Li Li14 1 0.8337 0.6629 0.8375 1\n Li Li15 1 0.3311 0.6005 0.9037 1\n V V16 1 0.4107 0.2356 0.0419 1\n V V17 1 0.0869 0.7122 0.0310 1\n V V18 1 0.5869 0.2878 0.4690 1\n V V19 1 0.0893 0.2356 0.5419 1\n V V20 1 0.9107 0.7644 0.4581 1\n V V21 1 0.4130 0.7122 0.5310 1\n V V22 1 0.9131 0.2878 0.9690 1\n V V23 1 0.5893 0.7644 0.9581 1\n Si Si24 1 0.8341 0.9103 0.0862 1\n Si Si25 1 0.3341 0.0897 0.4138 1\n Si Si26 1 0.6659 0.9103 0.5862 1\n Si Si27 1 0.1659 0.0897 0.9138 1\n O O28 1 0.0814 0.2206 0.9914 1\n O O29 1 0.3339 0.4032 0.0907 1\n O O30 1 0.3858 0.0579 0.2363 1\n O O31 1 0.4369 0.7419 0.0205 1\n O O32 1 0.8428 0.3351 0.1425 1\n O O33 1 0.1728 0.9088 0.0486 1\n O O34 1 0.6953 0.8310 0.1169 1\n O O35 1 0.0885 0.5455 0.2079 1\n O O36 1 0.5885 0.4545 0.2921 1\n O O37 1 0.1953 0.1690 0.3831 1\n O O38 1 0.6728 0.0912 0.4514 1\n O O39 1 0.3428 0.6649 0.3575 1\n O O40 1 0.9369 0.2581 0.4795 1\n O O41 1 0.8858 0.9421 0.2637 1\n O O42 1 0.4186 0.2206 0.4914 1\n O O43 1 0.8339 0.5968 0.4093 1\n O O44 1 0.1661 0.4032 0.5907 1\n O O45 1 0.5814 0.7794 0.5086 1\n O O46 1 0.1142 0.0579 0.7363 1\n O O47 1 0.0631 0.7419 0.5205 1\n O O48 1 0.6572 0.3351 0.6425 1\n O O49 1 0.3272 0.9088 0.5486 1\n O O50 1 0.8047 0.8310 0.6169 1\n O O51 1 0.4115 0.5455 0.7079 1\n O O52 1 0.9115 0.4545 0.7921 1\n O O53 1 0.3047 0.1690 0.8831 1\n O O54 1 0.8272 0.0912 0.9514 1\n O O55 1 0.1572 0.6649 0.8575 1\n O O56 1 0.5631 0.2581 0.9795 1\n O O57 1 0.6142 0.9421 0.7637 1\n O O58 1 0.6661 0.5968 0.9093 1\n O O59 1 0.9186 0.7794 0.0086 1\n", "output": "data_image0\n_chemical_formula_structural Li16V8Si4O32\n_chemical_formula_sum \"Li16 V8 Si4 O32\"\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6689 0.3995 0.0963 1.0000\n Li Li2 1.0000 0.1663 0.3371 0.1625 1.0000\n Li Li3 1.0000 0.3368 0.8566 0.1573 1.0000\n Li Li4 1.0000 0.4216 0.5352 0.2190 1.0000\n Li Li5 1.0000 0.9216 0.4648 0.2810 1.0000\n Li Li6 1.0000 0.8368 0.1676 0.6767 1.0000\n Li Li7 1.0000 0.6663 0.6629 0.3375 1.0000\n Li Li8 1.0000 0.1689 0.6005 0.4037 1.0000\n Li Li9 1.0000 0.8311 0.3233 0.2722 1.0000\n Li Li10 1.0000 0.3337 0.3371 0.6625 1.0000\n Li Li11 1.0000 0.1632 0.8566 0.6573 1.0000\n Li Li12 1.0000 0.0784 0.5352 0.7190 1.0000\n Li Li13 1.0000 0.5784 0.4648 0.7810 1.0000\n Li Li14 1.0000 0.6632 0.1434 0.8427 1.0000\n Li Li15 1.0000 0.8337 0.6629 0.8375 1.0000\n Li Li16 1.0000 0.3311 0.6005 0.9037 1.0000\n V V1 1.0000 0.4107 0.2356 0.0419 1.0000\n V V2 1.0000 0.0869 0.7122 0.0310 1.0000\n V V3 1.0000 0.5869 0.2878 0.4690 1.0000\n V V4 1.0000 0.0893 0.3205 0.4568 1.0000\n V V5 1.0000 0.9107 0.7644 0.4581 1.0000\n V V6 1.0000 0.4130 0.7122 0.5310 1.0000\n V V7 1.0000 0.9131 0.2878 0.9690 1.0000\n V V8 1.0000 0.5893 0.7644 0.9581 1.0000\n Si Si1 1.0000 0.8341 0.9103 0.0862 1.0000\n Si Si2 1.0000 0.3341 0.0897 0.4138 1.0000\n Si Si3 1.0000 0.6659 0.9103 0.5862 1.0000\n Si Si4 1.0000 0.1659 0.0897 0.9138 1.0000\n O O1 1.0000 0.0814 0.2206 0.9914 1.0000\n O O2 1.0000 0.3339 0.4032 0.0907 1.0000\n O O3 1.0000 0.3858 0.0579 0.2363 1.0000\n O O4 1.0000 0.4369 0.7419 0.0205 1.0000\n O O5 1.0000 0.8428 0.3351 0.1425 1.0000\n O O6 1.0000 0.1728 0.9088 0.0486 1.0000\n O O7 1.0000 0.6953 0.8310 0.1169 1.0000\n O O8 1.0000 0.0885 0.5455 0.2079 1.0000\n O O9 1.0000 0.5885 0.4545 0.2921 1.0000\n O O10 1.0000 0.1953 0.1690 0.3831 1.0000\n O O11 1.0000 0.6728 0.0912 0.4514 1.0000\n O O12 1.0000 0.3428 0.6649 0.3575 1.0000\n O O13 1.0000 0.9369 0.2581 0.4795 1.0000\n O O14 1.0000 0.8858 0.9421 0.2637 1.0000\n O O15 1.0000 0.4186 0.2206 0.4914 1.0000\n O O16 1.0000 0.8339 0.5968 0.4093 1.0000\n O O17 1.0000 0.1661 0.4032 0.5907 1.0000\n O O18 1.0000 0.5814 0.7794 0.5086 1.0000\n O O19 1.0000 0.1142 0.0579 0.7363 1.0000\n O O20 1.0000 0.0631 0.7419 0.5205 1.0000\n O O21 1.0000 0.6572 0.3351 0.6425 1.0000\n O O22 1.0000 0.3272 0.9088 0.5486 1.0000\n O O23 1.0000 0.8047 0.8310 0.6169 1.0000\n O O24 1.0000 0.4115 0.5455 0.7079 1.0000\n O O25 1.0000 0.9115 0.4545 0.7921 1.0000\n O O26 1.0000 0.3047 0.1690 0.8831 1.0000\n O O27 1.0000 0.8272 0.0912 0.9514 1.0000\n O O28 1.0000 0.1572 0.6649 0.8575 1.0000\n O O29 1.0000 0.5631 0.2581 0.9795 1.0000\n O O30 1.0000 0.6142 0.9421 0.7637 1.0000\n O O31 1.0000 0.6661 0.5968 0.9093 1.0000\n O O32 1.0000 0.9186 0.7794 0.0086 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "00a25521-af98-4820-9817-1ff6ded5d52e", "mp_id": "mp-766051", "action_prompt": "Rotate all surrounding atoms within 3.7947 angstrom of the center atom at index 12 by 63.8481 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiVSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVSiO4\n_chemical_formula_sum 'Li4 V4 Si4 O16'\n_cell_volume 350.6128\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5853 0.8419 0.7423 1\n Li Li1 1 0.4409 0.6642 0.3278 1\n Li Li2 1 0.5591 0.3358 0.6722 1\n Li Li3 1 0.4147 0.1581 0.2577 1\n V V4 1 0.9887 0.9299 0.2921 1\n V V5 1 0.8113 0.6431 0.0741 1\n V V6 1 0.1887 0.3569 0.9259 1\n V V7 1 0.0113 0.0701 0.7079 1\n Si Si8 1 0.1492 0.7112 0.6179 1\n Si Si9 1 0.2832 0.8253 0.0012 1\n Si Si10 1 0.7168 0.1747 0.9988 1\n Si Si11 1 0.8508 0.2888 0.3821 1\n O O12 1 0.5468 0.7320 0.9517 1\n O O13 1 0.3009 0.8838 0.6466 1\n O O14 1 0.8945 0.8228 0.6741 1\n O O15 1 0.8087 0.9425 0.1131 1\n O O16 1 0.1152 0.6552 0.9808 1\n O O17 1 0.1602 0.7028 0.4471 1\n O O18 1 0.2773 0.8394 0.1688 1\n O O19 1 0.7588 0.5340 0.2833 1\n O O20 1 0.2412 0.4660 0.7167 1\n O O21 1 0.7227 0.1606 0.8312 1\n O O22 1 0.8398 0.2972 0.5529 1\n O O23 1 0.8848 0.3448 0.0192 1\n O O24 1 0.1913 0.0575 0.8869 1\n O O25 1 0.1055 0.1772 0.3259 1\n O O26 1 0.6991 0.1162 0.3534 1\n O O27 1 0.4532 0.2680 0.0483 1\n", "output": "data_image0\n_chemical_formula_structural Li4V4Si4O16\n_chemical_formula_sum \"Li4 V4 Si4 O16\"\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6431 0.5193 0.8367 1.0000\n Li Li2 1.0000 0.5592 0.8367 0.8569 1.0000\n Li Li3 1.0000 0.5591 0.3358 0.6722 1.0000\n Li Li4 1.0000 0.4147 0.1581 0.2577 1.0000\n V V1 1.0000 0.9887 0.9299 0.2921 1.0000\n V V2 1.0000 0.9786 0.4768 0.8143 1.0000\n V V3 1.0000 0.1429 0.4487 0.1811 1.0000\n V V4 1.0000 0.0113 0.0701 0.7079 1.0000\n Si Si1 1.0000 0.1492 0.7112 0.6179 1.0000\n Si Si2 1.0000 0.4903 0.4980 0.6841 1.0000\n Si Si3 1.0000 0.6313 0.4276 0.3114 1.0000\n Si Si4 1.0000 0.8508 0.2888 0.3821 1.0000\n O O1 1.0000 0.5468 0.7320 0.9517 1.0000\n O O2 1.0000 0.3839 0.4165 0.7894 1.0000\n O O3 1.0000 0.9636 0.4136 0.8337 1.0000\n O O4 1.0000 0.0088 0.7281 0.6353 1.0000\n O O5 1.0000 0.0988 0.7209 0.0063 1.0000\n O O6 1.0000 0.1602 0.7028 0.4471 1.0000\n O O7 1.0000 0.4520 0.7358 0.7121 1.0000\n O O8 1.0000 0.8685 0.6898 0.9288 1.0000\n O O9 1.0000 0.2412 0.4660 0.7167 1.0000\n O O10 1.0000 0.6695 0.1897 0.2834 1.0000\n O O11 1.0000 0.8398 0.2972 0.5529 1.0000\n O O12 1.0000 0.0227 0.2047 0.9892 1.0000\n O O13 1.0000 0.1127 0.1975 0.3602 1.0000\n O O14 1.0000 0.1055 0.1772 0.3259 1.0000\n O O15 1.0000 0.6991 0.1162 0.3534 1.0000\n O O16 1.0000 0.5747 0.1935 0.0438 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "21c15582-1017-4f9a-9c80-df15950b137c", "mp_id": "mp-766137", "action_prompt": "Rotate all surrounding atoms within 2.3073 angstrom of the center atom at index 15 by 86.4095 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8MnO5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnO5F\n_chemical_formula_sum 'Li16 Mn2 O10 F2'\n_cell_volume 299.2003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3154 0.9734 0.7716 1\n Li Li1 1 0.3593 0.0190 0.1236 1\n Li Li2 1 0.6445 0.9793 0.6216 1\n Li Li3 1 0.6884 0.0251 0.2714 1\n Li Li4 1 0.3374 0.3275 0.4123 1\n Li Li5 1 0.3288 0.3343 0.9235 1\n Li Li6 1 0.7094 0.3119 0.7732 1\n Li Li7 1 0.6130 0.3684 0.1220 1\n Li Li8 1 0.3857 0.6311 0.6228 1\n Li Li9 1 0.0185 0.2908 0.2722 1\n Li Li10 1 0.2880 0.6868 0.2735 1\n Li Li11 1 0.9772 0.3841 0.6225 1\n Li Li12 1 0.6652 0.6666 0.9123 1\n Li Li13 1 0.6647 0.6687 0.4237 1\n Li Li14 1 0.0226 0.6194 0.1222 1\n Li Li15 1 0.9787 0.7137 0.7716 1\n Mn Mn16 1 0.9934 0.0065 0.9818 1\n Mn Mn17 1 0.0116 0.9972 0.4820 1\n O O18 1 0.3311 0.9889 0.9481 1\n O O19 1 0.6785 0.0016 0.4457 1\n O O20 1 0.3315 0.3338 0.2139 1\n O O21 1 0.0040 0.0030 0.6754 1\n O O22 1 0.0003 0.0006 0.1758 1\n O O23 1 0.6664 0.3297 0.9492 1\n O O24 1 0.9812 0.3373 0.4480 1\n O O25 1 0.3243 0.6637 0.4504 1\n O O26 1 0.6685 0.6664 0.7137 1\n O O27 1 0.0120 0.6719 0.9463 1\n F F28 1 0.3363 0.3303 0.7108 1\n F F29 1 0.6640 0.6692 0.2105 1\n", "output": "data_image0\n_chemical_formula_structural Li16Mn2O10F2\n_chemical_formula_sum \"Li16 Mn2 O10 F2\"\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3154 0.9734 0.7716 1.0000\n Li Li2 1.0000 0.3593 0.0190 0.1236 1.0000\n Li Li3 1.0000 0.6445 0.9793 0.6216 1.0000\n Li Li4 1.0000 0.6884 0.0251 0.2714 1.0000\n Li Li5 1.0000 0.3374 0.3275 0.4123 1.0000\n Li Li6 1.0000 0.3288 0.3343 0.9235 1.0000\n Li Li7 1.0000 0.7094 0.3119 0.7732 1.0000\n Li Li8 1.0000 0.6130 0.3684 0.1220 1.0000\n Li Li9 1.0000 0.3857 0.6311 0.6228 1.0000\n Li Li10 1.0000 0.0185 0.2908 0.2722 1.0000\n Li Li11 1.0000 0.2880 0.6868 0.2735 1.0000\n Li Li12 1.0000 0.9772 0.3841 0.6225 1.0000\n Li Li13 1.0000 0.6652 0.6666 0.9123 1.0000\n Li Li14 1.0000 0.6647 0.6687 0.4237 1.0000\n Li Li15 1.0000 0.0226 0.6194 0.1222 1.0000\n Li Li16 1.0000 0.9787 0.7137 0.7716 1.0000\n Mn Mn1 1.0000 0.9934 0.0065 0.9818 1.0000\n Mn Mn2 1.0000 0.0116 0.9972 0.4820 1.0000\n O O1 1.0000 0.3311 0.9889 0.9481 1.0000\n O O2 1.0000 0.6785 0.0016 0.4457 1.0000\n O O3 1.0000 0.3315 0.3338 0.2139 1.0000\n O O4 1.0000 0.5841 0.1438 0.6754 1.0000\n O O5 1.0000 0.0003 0.0006 0.1758 1.0000\n O O6 1.0000 0.6664 0.3297 0.9492 1.0000\n O O7 1.0000 0.9812 0.3373 0.4480 1.0000\n O O8 1.0000 0.3243 0.6637 0.4504 1.0000\n O O9 1.0000 0.7390 0.0853 0.7137 1.0000\n O O10 1.0000 0.3560 0.8123 0.9463 1.0000\n F F1 1.0000 0.1567 0.6162 0.7108 1.0000\n F F2 1.0000 0.6640 0.6692 0.2105 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b5a2adf5-8f8a-49ac-b1fb-3348cda8ce31", "mp_id": "mp-766408", "action_prompt": "Rotate all surrounding atoms within 3.9394 angstrom of the center atom at index 18 by 245.7806 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2V(Si2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2V(Si2O5)2\n_chemical_formula_sum 'Li4 V2 Si8 O20'\n_cell_volume 427.8054\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3878 0.2545 0.0562 1\n Li Li1 1 0.2180 0.6817 0.5720 1\n Li Li2 1 0.7820 0.3183 0.4280 1\n Li Li3 1 0.6122 0.7455 0.9438 1\n V V4 1 0.2409 0.3002 0.4257 1\n V V5 1 0.7591 0.6998 0.5743 1\n Si Si6 1 0.2475 0.9496 0.1872 1\n Si Si7 1 0.3890 0.6380 0.2571 1\n Si Si8 1 0.8110 0.6149 0.2394 1\n Si Si9 1 0.8953 0.2762 0.1420 1\n Si Si10 1 0.1047 0.7238 0.8580 1\n Si Si11 1 0.1890 0.3851 0.7606 1\n Si Si12 1 0.6110 0.3620 0.7429 1\n Si Si13 1 0.7525 0.0504 0.8128 1\n O O14 1 0.2226 0.9222 0.0091 1\n O O15 1 0.1438 0.4503 0.1377 1\n O O16 1 0.4096 0.8629 0.2605 1\n O O17 1 0.5744 0.6226 0.1818 1\n O O18 1 0.9931 0.8070 0.1964 1\n O O19 1 0.7362 0.3881 0.1239 1\n O O20 1 0.4280 0.6157 0.4216 1\n O O21 1 0.3536 0.1923 0.2576 1\n O O22 1 0.0884 0.7885 0.7103 1\n O O23 1 0.1066 0.3805 0.5924 1\n O O24 1 0.8934 0.6195 0.4076 1\n O O25 1 0.9116 0.2115 0.2897 1\n O O26 1 0.6464 0.8077 0.7424 1\n O O27 1 0.5720 0.3843 0.5784 1\n O O28 1 0.2638 0.6119 0.8761 1\n O O29 1 0.0069 0.1930 0.8036 1\n O O30 1 0.4256 0.3774 0.8182 1\n O O31 1 0.5904 0.1371 0.7395 1\n O O32 1 0.8562 0.5497 0.8623 1\n O O33 1 0.7774 0.0778 0.9909 1\n", "output": "data_image0\n_chemical_formula_structural Li4V2Si8O20\n_chemical_formula_sum \"Li4 V2 Si8 O20\"\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3878 0.2545 0.0562 1.0000\n Li Li2 1.0000 0.2180 0.6817 0.5720 1.0000\n Li Li3 1.0000 0.7820 0.3183 0.4280 1.0000\n Li Li4 1.0000 0.7989 0.1311 0.4850 1.0000\n V V1 1.0000 0.4088 0.9945 0.6998 1.0000\n V V2 1.0000 0.7591 0.6998 0.5743 1.0000\n Si Si1 1.0000 0.1210 0.7146 0.6293 1.0000\n Si Si2 1.0000 0.8420 0.4423 0.7924 1.0000\n Si Si3 1.0000 0.8357 0.5595 0.1079 1.0000\n Si Si4 1.0000 0.8105 0.3615 0.3443 1.0000\n Si Si5 1.0000 0.9505 0.0210 0.1893 1.0000\n Si Si6 1.0000 0.1890 0.3851 0.7606 1.0000\n Si Si7 1.0000 0.6110 0.3620 0.7429 1.0000\n Si Si8 1.0000 0.7525 0.0504 0.8128 1.0000\n O O1 1.0000 0.3901 0.8055 0.7320 1.0000\n O O2 1.0000 0.9473 0.2908 0.7591 1.0000\n O O3 1.0000 0.9516 0.6384 0.7273 1.0000\n O O4 1.0000 0.9433 0.5354 0.9748 1.0000\n O O5 1.0000 0.9931 0.8070 0.1964 1.0000\n O O6 1.0000 0.9054 0.4224 0.2052 1.0000\n O O7 1.0000 0.4280 0.6157 0.4216 1.0000\n O O8 1.0000 0.6131 0.0504 0.9207 1.0000\n O O9 1.0000 0.0884 0.7885 0.7103 1.0000\n O O10 1.0000 0.1066 0.3805 0.5924 1.0000\n O O11 1.0000 0.5673 0.4728 0.0595 1.0000\n O O12 1.0000 0.5425 0.2100 0.2861 1.0000\n O O13 1.0000 0.6464 0.8077 0.7424 1.0000\n O O14 1.0000 0.5720 0.3843 0.5784 1.0000\n O O15 1.0000 0.2638 0.6119 0.8761 1.0000\n O O16 1.0000 0.0069 0.1930 0.8036 1.0000\n O O17 1.0000 0.4256 0.3774 0.8182 1.0000\n O O18 1.0000 0.5904 0.1371 0.7395 1.0000\n O O19 1.0000 0.8137 0.0916 0.7745 1.0000\n O O20 1.0000 0.3709 0.5769 0.8016 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f850b33b-ce81-47a2-bdda-4ee9ba7620b1", "mp_id": "mp-766447", "action_prompt": "Rotate all surrounding atoms within 2.8347 angstrom of the center atom at index 28 by 309.3237 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Cu4S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cu4S3\n_chemical_formula_sum 'Li8 Cu16 S12'\n_cell_volume 579.3707\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.6103 0.0251 0.7500 1\n Li Li3 1 0.1103 0.4749 0.2500 1\n Li Li4 1 0.5000 0.5000 0.0000 1\n Li Li5 1 0.5000 0.5000 0.5000 1\n Li Li6 1 0.8897 0.5251 0.7500 1\n Li Li7 1 0.3897 0.9749 0.2500 1\n Cu Cu8 1 0.6276 0.1699 0.0852 1\n Cu Cu9 1 0.6276 0.1699 0.4148 1\n Cu Cu10 1 0.9861 0.1407 0.7500 1\n Cu Cu11 1 0.0602 0.1628 0.2500 1\n Cu Cu12 1 0.5602 0.3372 0.7500 1\n Cu Cu13 1 0.4861 0.3593 0.2500 1\n Cu Cu14 1 0.1276 0.3301 0.5852 1\n Cu Cu15 1 0.1276 0.3301 0.9148 1\n Cu Cu16 1 0.8724 0.6699 0.0852 1\n Cu Cu17 1 0.8724 0.6699 0.4148 1\n Cu Cu18 1 0.5139 0.6407 0.7500 1\n Cu Cu19 1 0.4398 0.6628 0.2500 1\n Cu Cu20 1 0.9398 0.8372 0.7500 1\n Cu Cu21 1 0.0139 0.8593 0.2500 1\n Cu Cu22 1 0.3724 0.8301 0.5852 1\n Cu Cu23 1 0.3724 0.8301 0.9148 1\n S S24 1 0.7547 0.0373 0.2500 1\n S S25 1 0.7774 0.2512 0.5913 1\n S S26 1 0.7774 0.2512 0.9087 1\n S S27 1 0.2774 0.2488 0.0913 1\n S S28 1 0.2774 0.2488 0.4087 1\n S S29 1 0.2547 0.4627 0.7500 1\n S S30 1 0.7453 0.5373 0.2500 1\n S S31 1 0.7226 0.7512 0.5913 1\n S S32 1 0.7226 0.7512 0.9087 1\n S S33 1 0.2226 0.7488 0.0913 1\n S S34 1 0.2226 0.7488 0.4087 1\n S S35 1 0.2453 0.9627 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Li8Cu16S12\n_chemical_formula_sum \"Li8 Cu16 S12\"\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li3 1.0000 0.6103 0.0251 0.7500 1.0000\n Li Li4 1.0000 0.4039 0.4894 0.2500 1.0000\n Li Li5 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li6 1.0000 0.6766 0.2784 0.5000 1.0000\n Li Li7 1.0000 0.8897 0.5251 0.7500 1.0000\n Li Li8 1.0000 0.3897 0.9749 0.2500 1.0000\n Cu Cu1 1.0000 0.6276 0.1699 0.0852 1.0000\n Cu Cu2 1.0000 0.4181 0.9949 0.4148 1.0000\n Cu Cu3 1.0000 0.9861 0.1407 0.7500 1.0000\n Cu Cu4 1.0000 0.0514 0.3208 0.2500 1.0000\n Cu Cu5 1.0000 0.5602 0.3372 0.7500 1.0000\n Cu Cu6 1.0000 0.5231 0.1973 0.2500 1.0000\n Cu Cu7 1.0000 0.2660 0.3876 0.5852 1.0000\n Cu Cu8 1.0000 0.1276 0.3301 0.9148 1.0000\n Cu Cu9 1.0000 0.8724 0.6699 0.0852 1.0000\n Cu Cu10 1.0000 0.8724 0.6699 0.4148 1.0000\n Cu Cu11 1.0000 0.5139 0.6407 0.7500 1.0000\n Cu Cu12 1.0000 0.4398 0.6628 0.2500 1.0000\n Cu Cu13 1.0000 0.9398 0.8372 0.7500 1.0000\n Cu Cu14 1.0000 0.0139 0.8593 0.2500 1.0000\n Cu Cu15 1.0000 0.3724 0.8301 0.5852 1.0000\n Cu Cu16 1.0000 0.3724 0.8301 0.9148 1.0000\n S S1 1.0000 0.7547 0.0373 0.2500 1.0000\n S S2 1.0000 0.7774 0.2512 0.5913 1.0000\n S S3 1.0000 0.7774 0.2512 0.9087 1.0000\n S S4 1.0000 0.2774 0.2488 0.0913 1.0000\n S S5 1.0000 0.2774 0.2488 0.4087 1.0000\n S S6 1.0000 0.2547 0.4627 0.7500 1.0000\n S S7 1.0000 0.7453 0.5373 0.2500 1.0000\n S S8 1.0000 0.7226 0.7512 0.5913 1.0000\n S S9 1.0000 0.7226 0.7512 0.9087 1.0000\n S S10 1.0000 0.2226 0.7488 0.0913 1.0000\n S S11 1.0000 0.2226 0.7488 0.4087 1.0000\n S S12 1.0000 0.2453 0.9627 0.7500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d4f02f35-01bd-47b8-86ef-b0fd3173bb3c", "mp_id": "mp-766539", "action_prompt": "Rotate all surrounding atoms within 2.7446 angstrom of the center atom at index 19 by 314.3526 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li12FeNi3P4(CO7)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li12FeNi3P4(CO7)4\n_chemical_formula_sum 'Li12 Fe1 Ni3 P4 C4 O28'\n_cell_volume 535.2340\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.9017 0.6186 1\n Li Li1 1 0.0000 0.9049 0.1178 1\n Li Li2 1 0.2294 0.7236 0.8765 1\n Li Li3 1 0.7706 0.7236 0.8765 1\n Li Li4 1 0.2300 0.7247 0.3771 1\n Li Li5 1 0.7700 0.7247 0.3771 1\n Li Li6 1 0.7287 0.2766 0.6234 1\n Li Li7 1 0.2713 0.2766 0.6234 1\n Li Li8 1 0.7276 0.2765 0.1222 1\n Li Li9 1 0.2724 0.2765 0.1222 1\n Li Li10 1 0.5000 0.0969 0.8822 1\n Li Li11 1 0.5000 0.0971 0.3828 1\n Fe Fe12 1 0.0000 0.3373 0.3904 1\n Ni Ni13 1 0.5000 0.6673 0.6044 1\n Ni Ni14 1 0.5000 0.6678 0.1033 1\n Ni Ni15 1 0.0000 0.3327 0.8969 1\n P P16 1 0.0000 0.5858 0.6413 1\n P P17 1 0.0000 0.5884 0.1383 1\n P P18 1 0.5000 0.4150 0.8606 1\n P P19 1 0.5000 0.4142 0.3605 1\n C C20 1 0.5000 0.9608 0.6484 1\n C C21 1 0.5000 0.9610 0.1485 1\n C C22 1 0.0000 0.0394 0.8515 1\n C C23 1 0.0000 0.0335 0.3523 1\n O O24 1 0.5000 0.9234 0.5244 1\n O O25 1 0.0000 0.8919 0.8210 1\n O O26 1 0.5000 0.9242 0.0244 1\n O O27 1 0.5000 0.8443 0.7435 1\n O O28 1 0.0000 0.8866 0.3209 1\n O O29 1 0.5000 0.8444 0.2436 1\n O O30 1 0.1871 0.6905 0.5893 1\n O O31 1 0.8129 0.6905 0.5893 1\n O O32 1 0.1874 0.6920 0.0858 1\n O O33 1 0.8126 0.6920 0.0858 1\n O O34 1 0.5000 0.5823 0.9148 1\n O O35 1 0.0000 0.5631 0.7989 1\n O O36 1 0.5000 0.5816 0.4155 1\n O O37 1 0.0000 0.5699 0.2958 1\n O O38 1 0.5000 0.4376 0.7029 1\n O O39 1 0.0000 0.4182 0.5865 1\n O O40 1 0.5000 0.4374 0.2029 1\n O O41 1 0.0000 0.4178 0.0882 1\n O O42 1 0.3129 0.3093 0.9121 1\n O O43 1 0.6871 0.3093 0.9121 1\n O O44 1 0.6857 0.3087 0.4122 1\n O O45 1 0.3143 0.3087 0.4122 1\n O O46 1 0.0000 0.1561 0.7563 1\n O O47 1 0.5000 0.1084 0.6791 1\n O O48 1 0.0000 0.1495 0.2560 1\n O O49 1 0.0000 0.0773 0.9754 1\n O O50 1 0.5000 0.1087 0.1795 1\n O O51 1 0.0000 0.0703 0.4759 1\n", "output": "data_image0\n_chemical_formula_structural Li12FeNi3P4C4O28\n_chemical_formula_sum \"Li12 Fe1 Ni3 P4 C4 O28\"\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.9017 0.6186 1.0000\n Li Li2 1.0000 0.0000 0.9049 0.1178 1.0000\n Li Li3 1.0000 0.2294 0.7236 0.8765 1.0000\n Li Li4 1.0000 0.7706 0.7236 0.8765 1.0000\n Li Li5 1.0000 0.2300 0.7247 0.3771 1.0000\n Li Li6 1.0000 0.7700 0.7247 0.3771 1.0000\n Li Li7 1.0000 0.7287 0.2766 0.6234 1.0000\n Li Li8 1.0000 0.2713 0.2766 0.6234 1.0000\n Li Li9 1.0000 0.7276 0.2765 0.1222 1.0000\n Li Li10 1.0000 0.2724 0.2765 0.1222 1.0000\n Li Li11 1.0000 0.5000 0.0969 0.8822 1.0000\n Li Li12 1.0000 0.7927 0.1919 0.3828 1.0000\n Fe Fe1 1.0000 0.0000 0.3373 0.3904 1.0000\n Ni Ni1 1.0000 0.5000 0.6673 0.6044 1.0000\n Ni Ni2 1.0000 0.5000 0.6678 0.1033 1.0000\n Ni Ni3 1.0000 0.0000 0.3327 0.8969 1.0000\n P P1 1.0000 0.0000 0.5858 0.6413 1.0000\n P P2 1.0000 0.0000 0.5884 0.1383 1.0000\n P P3 1.0000 0.5000 0.4150 0.8606 1.0000\n P P4 1.0000 0.5000 0.4142 0.3605 1.0000\n C C1 1.0000 0.5000 0.9608 0.6484 1.0000\n C C2 1.0000 0.5000 0.9610 0.1485 1.0000\n C C3 1.0000 0.0000 0.0394 0.8515 1.0000\n C C4 1.0000 0.0000 0.0335 0.3523 1.0000\n O O1 1.0000 0.5000 0.9234 0.5244 1.0000\n O O2 1.0000 0.0000 0.8919 0.8210 1.0000\n O O3 1.0000 0.5000 0.9242 0.0244 1.0000\n O O4 1.0000 0.5000 0.8443 0.7435 1.0000\n O O5 1.0000 0.0000 0.8866 0.3209 1.0000\n O O6 1.0000 0.5000 0.8444 0.2436 1.0000\n O O7 1.0000 0.1871 0.6905 0.5893 1.0000\n O O8 1.0000 0.8129 0.6905 0.5893 1.0000\n O O9 1.0000 0.1874 0.6920 0.0858 1.0000\n O O10 1.0000 0.8126 0.6920 0.0858 1.0000\n O O11 1.0000 0.5000 0.5823 0.9148 1.0000\n O O12 1.0000 0.0000 0.5631 0.7989 1.0000\n O O13 1.0000 0.3396 0.5297 0.4155 1.0000\n O O14 1.0000 0.0000 0.5699 0.2958 1.0000\n O O15 1.0000 0.5000 0.4376 0.7029 1.0000\n O O16 1.0000 0.0000 0.4182 0.5865 1.0000\n O O17 1.0000 0.4923 0.4349 0.2029 1.0000\n O O18 1.0000 0.0000 0.4178 0.0882 1.0000\n O O19 1.0000 0.3129 0.3093 0.9121 1.0000\n O O20 1.0000 0.6871 0.3093 0.9121 1.0000\n O O21 1.0000 0.7233 0.4412 0.4122 1.0000\n O O22 1.0000 0.4637 0.2368 0.4122 1.0000\n O O23 1.0000 0.0000 0.1561 0.7563 1.0000\n O O24 1.0000 0.5000 0.1084 0.6791 1.0000\n O O25 1.0000 0.0000 0.1495 0.2560 1.0000\n O O26 1.0000 0.0000 0.0773 0.9754 1.0000\n O O27 1.0000 0.5000 0.1087 0.1795 1.0000\n O O28 1.0000 0.0000 0.0703 0.4759 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8f2eea18-f595-43ae-90d3-325d473776e5", "mp_id": "mp-768276", "action_prompt": "Rotate all surrounding atoms within 3.5980 angstrom of the center atom at index 38 by 294.0126 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_InFe17O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFe17O24\n_chemical_formula_sum 'In1 Fe17 O24'\n_cell_volume 468.1515\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8703 0.0000 0.8703 1\n Fe Fe1 1 0.7549 0.2518 0.5031 1\n Fe Fe2 1 0.9213 0.4175 0.5038 1\n Fe Fe3 1 0.9650 0.8352 0.1298 1\n Fe Fe4 1 0.9158 0.9154 0.4948 1\n Fe Fe5 1 0.9158 0.4209 0.0004 1\n Fe Fe6 1 0.1999 0.3344 0.8655 1\n Fe Fe7 1 0.0862 0.5825 0.5038 1\n Fe Fe8 1 0.2514 0.7482 0.5031 1\n Fe Fe9 1 0.4071 0.9155 0.4916 1\n Fe Fe10 1 0.2946 0.1648 0.1298 1\n Fe Fe11 1 0.2522 0.2548 0.5071 1\n Fe Fe12 1 0.2522 0.7452 0.9974 1\n Fe Fe13 1 0.5794 0.5791 0.4948 1\n Fe Fe14 1 0.5794 0.0846 0.0004 1\n Fe Fe15 1 0.5311 0.6656 0.8655 1\n Fe Fe16 1 0.5761 0.0845 0.4916 1\n Fe Fe17 1 0.6357 0.5000 0.1357 1\n O O18 1 0.8372 0.1054 0.2707 1\n O O19 1 0.8372 0.5666 0.7319 1\n O O20 1 0.9869 0.2507 0.7362 1\n O O21 1 0.8195 0.0916 0.7279 1\n O O22 1 0.1513 0.4191 0.7323 1\n O O23 1 0.1805 0.9215 0.2590 1\n O O24 1 0.0077 0.7487 0.2590 1\n O O25 1 0.8570 0.5833 0.2737 1\n O O26 1 0.1653 0.8946 0.7319 1\n O O27 1 0.1653 0.4334 0.2707 1\n O O28 1 0.3265 0.5980 0.2594 1\n O O29 1 0.0104 0.7145 0.7249 1\n O O30 1 0.0104 0.2855 0.2959 1\n O O31 1 0.3265 0.0671 0.7285 1\n O O32 1 0.3132 0.5809 0.7323 1\n O O33 1 0.4855 0.7493 0.7362 1\n O O34 1 0.6362 0.9084 0.7279 1\n O O35 1 0.3375 0.0785 0.2590 1\n O O36 1 0.5103 0.2513 0.2590 1\n O O37 1 0.6904 0.4167 0.2737 1\n O O38 1 0.4975 0.2376 0.7351 1\n O O39 1 0.4975 0.7624 0.2600 1\n O O40 1 0.6614 0.9329 0.2594 1\n O O41 1 0.6614 0.4020 0.7285 1\n", "output": "data_image0\n_chemical_formula_structural InFe17O24\n_chemical_formula_sum \"In1 Fe17 O24\"\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8947 0.5801 0.3437 1.0000\n Fe Fe1 1.0000 0.7549 0.2518 0.5031 1.0000\n Fe Fe2 1.0000 0.9213 0.4175 0.5038 1.0000\n Fe Fe3 1.0000 0.9650 0.8352 0.1298 1.0000\n Fe Fe4 1.0000 0.9158 0.9154 0.4948 1.0000\n Fe Fe5 1.0000 0.9158 0.4209 0.0004 1.0000\n Fe Fe6 1.0000 0.1401 0.3312 0.7729 1.0000\n Fe Fe7 1.0000 0.0862 0.5825 0.5038 1.0000\n Fe Fe8 1.0000 0.2514 0.7482 0.5031 1.0000\n Fe Fe9 1.0000 0.2992 0.4388 0.2175 1.0000\n Fe Fe10 1.0000 0.2946 0.1648 0.1298 1.0000\n Fe Fe11 1.0000 0.3092 0.9383 0.3548 1.0000\n Fe Fe12 1.0000 0.2522 0.7452 0.9974 1.0000\n Fe Fe13 1.0000 0.5794 0.5791 0.4948 1.0000\n Fe Fe14 1.0000 0.5794 0.0846 0.0004 1.0000\n Fe Fe15 1.0000 0.3865 0.0906 0.2147 1.0000\n Fe Fe16 1.0000 0.6808 0.0426 0.6180 1.0000\n Fe Fe17 1.0000 0.7299 0.2932 0.3696 1.0000\n O O1 1.0000 0.8372 0.1054 0.2707 1.0000\n O O2 1.0000 0.8372 0.5666 0.7319 1.0000\n O O3 1.0000 0.9869 0.2507 0.7362 1.0000\n O O4 1.0000 0.8588 0.3345 0.9699 1.0000\n O O5 1.0000 0.1057 0.1021 0.4249 1.0000\n O O6 1.0000 0.1337 0.1420 0.8492 1.0000\n O O7 1.0000 0.0077 0.7487 0.2590 1.0000\n O O8 1.0000 0.8927 0.4062 0.4418 1.0000\n O O9 1.0000 0.1653 0.8946 0.7319 1.0000\n O O10 1.0000 0.1653 0.4334 0.2707 1.0000\n O O11 1.0000 0.3265 0.5980 0.2594 1.0000\n O O12 1.0000 0.0104 0.7145 0.7249 1.0000\n O O13 1.0000 0.0104 0.2855 0.2959 1.0000\n O O14 1.0000 0.3719 0.3531 0.0122 1.0000\n O O15 1.0000 0.2261 0.9845 0.1521 1.0000\n O O16 1.0000 0.4855 0.7493 0.7362 1.0000\n O O17 1.0000 0.4666 0.7412 0.5936 1.0000\n O O18 1.0000 0.5064 0.7545 0.2699 1.0000\n O O19 1.0000 0.5103 0.2513 0.2590 1.0000\n O O20 1.0000 0.7688 0.5272 0.7225 1.0000\n O O21 1.0000 0.4975 0.2376 0.7351 1.0000\n O O22 1.0000 0.4912 0.2588 0.1188 1.0000\n O O23 1.0000 0.6614 0.9329 0.2594 1.0000\n O O24 1.0000 0.6211 0.1098 0.4478 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7f74c076-399f-4f08-a57a-4349fa820f5c", "mp_id": "mp-768373", "action_prompt": "Rotate all surrounding atoms within 3.4970 angstrom of the center atom at index 32 by 308.2103 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba2YBr7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YBr7\n_chemical_formula_sum 'Ba8 Y4 Br28'\n_cell_volume 1445.1061\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5443 0.7692 0.7440 1\n Ba Ba1 1 0.1363 0.7351 0.6247 1\n Ba Ba2 1 0.7855 0.7474 0.1251 1\n Ba Ba3 1 0.3690 0.7017 0.2332 1\n Ba Ba4 1 0.8690 0.2983 0.7668 1\n Ba Ba5 1 0.2855 0.2526 0.8749 1\n Ba Ba6 1 0.6363 0.2649 0.3753 1\n Ba Ba7 1 0.0443 0.2308 0.2560 1\n Y Y8 1 0.8449 0.8132 0.5471 1\n Y Y9 1 0.0761 0.7953 0.0444 1\n Y Y10 1 0.5761 0.2047 0.9556 1\n Y Y11 1 0.3449 0.1868 0.4529 1\n Br Br12 1 0.7060 0.9623 0.8902 1\n Br Br13 1 0.4372 0.9411 0.9837 1\n Br Br14 1 0.4972 0.9581 0.5023 1\n Br Br15 1 0.1514 0.8841 0.8556 1\n Br Br16 1 0.2332 0.9102 0.3943 1\n Br Br17 1 0.7713 0.8927 0.3560 1\n Br Br18 1 0.9148 0.7912 0.7443 1\n Br Br19 1 0.0105 0.7722 0.2446 1\n Br Br20 1 0.3361 0.6162 0.7273 1\n Br Br21 1 0.5871 0.6228 0.2245 1\n Br Br22 1 0.7015 0.5703 0.6073 1\n Br Br23 1 0.7052 0.4795 0.9027 1\n Br Br24 1 0.9546 0.5185 0.5296 1\n Br Br25 1 0.4507 0.4652 0.9890 1\n Br Br26 1 0.9507 0.5348 0.0110 1\n Br Br27 1 0.4546 0.4815 0.4704 1\n Br Br28 1 0.2052 0.5205 0.0973 1\n Br Br29 1 0.2015 0.4297 0.3927 1\n Br Br30 1 0.0871 0.3772 0.7755 1\n Br Br31 1 0.8361 0.3838 0.2727 1\n Br Br32 1 0.5105 0.2278 0.7554 1\n Br Br33 1 0.4148 0.2088 0.2557 1\n Br Br34 1 0.2713 0.1073 0.6440 1\n Br Br35 1 0.7332 0.0898 0.6057 1\n Br Br36 1 0.6514 0.1159 0.1444 1\n Br Br37 1 0.9972 0.0419 0.4977 1\n Br Br38 1 0.9372 0.0589 0.0163 1\n Br Br39 1 0.2060 0.0377 0.1098 1\n", "output": "data_image0\n_chemical_formula_structural Ba8Y4Br28\n_chemical_formula_sum \"Ba8 Y4 Br28\"\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5443 0.7692 0.7440 1.0000\n Ba Ba2 1.0000 0.1363 0.7351 0.6247 1.0000\n Ba Ba3 1.0000 0.7855 0.7474 0.1251 1.0000\n Ba Ba4 1.0000 0.3690 0.7017 0.2332 1.0000\n Ba Ba5 1.0000 0.8690 0.2983 0.7668 1.0000\n Ba Ba6 1.0000 0.2855 0.2526 0.8749 1.0000\n Ba Ba7 1.0000 0.6363 0.2649 0.3753 1.0000\n Ba Ba8 1.0000 0.0443 0.2308 0.2560 1.0000\n Y Y1 1.0000 0.8450 0.8132 0.5471 1.0000\n Y Y2 1.0000 0.0761 0.7953 0.0444 1.0000\n Y Y3 1.0000 0.4074 0.2088 0.9357 1.0000\n Y Y4 1.0000 0.3449 0.1868 0.4529 1.0000\n Br Br1 1.0000 0.7060 0.9623 0.8902 1.0000\n Br Br2 1.0000 0.4372 0.9411 0.9837 1.0000\n Br Br3 1.0000 0.4972 0.9581 0.5023 1.0000\n Br Br4 1.0000 0.1514 0.8841 0.8556 1.0000\n Br Br5 1.0000 0.2332 0.9102 0.3943 1.0000\n Br Br6 1.0000 0.7713 0.8927 0.3560 1.0000\n Br Br7 1.0000 0.9148 0.7912 0.7443 1.0000\n Br Br8 1.0000 0.0105 0.7722 0.2446 1.0000\n Br Br9 1.0000 0.3361 0.6162 0.7273 1.0000\n Br Br10 1.0000 0.5871 0.6228 0.2245 1.0000\n Br Br11 1.0000 0.7015 0.5703 0.6073 1.0000\n Br Br12 1.0000 0.7052 0.4795 0.9027 1.0000\n Br Br13 1.0000 0.9546 0.5185 0.5296 1.0000\n Br Br14 1.0000 0.4507 0.4652 0.9890 1.0000\n Br Br15 1.0000 0.9507 0.5348 0.0110 1.0000\n Br Br16 1.0000 0.4546 0.4815 0.4704 1.0000\n Br Br17 1.0000 0.2052 0.5205 0.0973 1.0000\n Br Br18 1.0000 0.2015 0.4297 0.3927 1.0000\n Br Br19 1.0000 0.0871 0.3772 0.7755 1.0000\n Br Br20 1.0000 0.8361 0.3838 0.2727 1.0000\n Br Br21 1.0000 0.5105 0.2278 0.7554 1.0000\n Br Br22 1.0000 0.4148 0.2088 0.2557 1.0000\n Br Br23 1.0000 0.2713 0.1073 0.6440 1.0000\n Br Br24 1.0000 0.7332 0.0898 0.6057 1.0000\n Br Br25 1.0000 0.6514 0.1159 0.1444 1.0000\n Br Br26 1.0000 0.9972 0.0419 0.4977 1.0000\n Br Br27 1.0000 0.9372 0.0589 0.0163 1.0000\n Br Br28 1.0000 0.2060 0.0377 0.1098 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7cc2af63-ff6f-483c-af5a-c17d9786bc76", "mp_id": "mp-768854", "action_prompt": "Rotate all surrounding atoms within 3.6759 angstrom of the center atom at index 39 by 104.4527 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9050 0.8659 1\n Li Li1 1 0.9831 0.7460 0.6134 1\n Li Li2 1 0.5169 0.7460 0.6134 1\n Li Li3 1 0.9769 0.7416 0.1302 1\n Li Li4 1 0.5231 0.7416 0.1302 1\n Li Li5 1 0.4831 0.2540 0.3866 1\n Li Li6 1 0.0169 0.2540 0.3866 1\n Li Li7 1 0.4769 0.2584 0.8698 1\n Li Li8 1 0.0231 0.2584 0.8698 1\n Li Li9 1 0.2500 0.0950 0.1341 1\n Mn Mn10 1 0.2500 0.6576 0.3551 1\n Mn Mn11 1 0.2500 0.6642 0.8537 1\n Mn Mn12 1 0.7500 0.3424 0.6449 1\n Mn Mn13 1 0.7500 0.3358 0.1463 1\n P P14 1 0.7500 0.5823 0.3879 1\n P P15 1 0.7500 0.5853 0.8897 1\n P P16 1 0.2500 0.4177 0.6121 1\n P P17 1 0.2500 0.4147 0.1103 1\n C C18 1 0.2500 0.9586 0.3885 1\n C C19 1 0.2500 0.9592 0.8983 1\n C C20 1 0.7500 0.0414 0.6115 1\n C C21 1 0.7500 0.0408 0.1017 1\n O O22 1 0.2500 0.9202 0.2668 1\n O O23 1 0.7500 0.8985 0.5804 1\n O O24 1 0.2500 0.9236 0.7784 1\n O O25 1 0.2500 0.8406 0.4812 1\n O O26 1 0.7500 0.8964 0.0656 1\n O O27 1 0.2500 0.8439 0.9939 1\n O O28 1 0.9406 0.6743 0.3306 1\n O O29 1 0.5594 0.6743 0.3306 1\n O O30 1 0.9360 0.6878 0.8363 1\n O O31 1 0.5640 0.6878 0.8363 1\n O O32 1 0.2500 0.5899 0.6559 1\n O O33 1 0.7500 0.5744 0.5423 1\n O O34 1 0.2500 0.5816 0.1617 1\n O O35 1 0.7500 0.5687 0.0438 1\n O O36 1 0.2500 0.4256 0.4577 1\n O O37 1 0.7500 0.4101 0.3441 1\n O O38 1 0.2500 0.4313 0.9562 1\n O O39 1 0.7500 0.4184 0.8383 1\n O O40 1 0.0594 0.3257 0.6694 1\n O O41 1 0.4406 0.3257 0.6694 1\n O O42 1 0.4360 0.3122 0.1637 1\n O O43 1 0.0640 0.3122 0.1637 1\n O O44 1 0.7500 0.1594 0.5188 1\n O O45 1 0.2500 0.1015 0.4196 1\n O O46 1 0.7500 0.1561 0.0061 1\n O O47 1 0.7500 0.0798 0.7332 1\n O O48 1 0.2500 0.1036 0.9344 1\n O O49 1 0.7500 0.0764 0.2216 1\n", "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O28\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O28\"\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.9050 0.8659 1.0000\n Li Li2 1.0000 0.9831 0.7460 0.6134 1.0000\n Li Li3 1.0000 0.5169 0.7460 0.6134 1.0000\n Li Li4 1.0000 0.9769 0.7416 0.1302 1.0000\n Li Li5 1.0000 0.5231 0.7416 0.1302 1.0000\n Li Li6 1.0000 0.4831 0.2540 0.3866 1.0000\n Li Li7 1.0000 0.0169 0.2540 0.3866 1.0000\n Li Li8 1.0000 0.4769 0.4839 0.9591 1.0000\n Li Li9 1.0000 0.0231 0.4839 0.9591 1.0000\n Li Li10 1.0000 0.2500 0.0950 0.1341 1.0000\n Mn Mn1 1.0000 0.2500 0.6576 0.3551 1.0000\n Mn Mn2 1.0000 0.2500 0.6642 0.8537 1.0000\n Mn Mn3 1.0000 0.7500 0.2094 0.9616 1.0000\n Mn Mn4 1.0000 0.7500 0.6358 0.1249 1.0000\n P P1 1.0000 0.7500 0.5823 0.3879 1.0000\n P P2 1.0000 0.7500 0.4472 0.6856 1.0000\n P P3 1.0000 0.2500 0.4177 0.6121 1.0000\n P P4 1.0000 0.2500 0.4147 0.1103 1.0000\n C C1 1.0000 0.2500 0.9586 0.3885 1.0000\n C C2 1.0000 0.2500 0.9592 0.8983 1.0000\n C C3 1.0000 0.7500 0.0414 0.6115 1.0000\n C C4 1.0000 0.7500 0.0408 0.1017 1.0000\n O O1 1.0000 0.2500 0.9202 0.2668 1.0000\n O O2 1.0000 0.7500 0.8985 0.5804 1.0000\n O O3 1.0000 0.2500 0.9236 0.7784 1.0000\n O O4 1.0000 0.2500 0.8406 0.4812 1.0000\n O O5 1.0000 0.7500 0.8964 0.0656 1.0000\n O O6 1.0000 0.2500 0.8439 0.9939 1.0000\n O O7 1.0000 0.9406 0.6743 0.3306 1.0000\n O O8 1.0000 0.5594 0.6743 0.3306 1.0000\n O O9 1.0000 0.9360 0.3670 0.6187 1.0000\n O O10 1.0000 0.5640 0.3670 0.6187 1.0000\n O O11 1.0000 0.2500 0.5899 0.6559 1.0000\n O O12 1.0000 0.7500 0.0488 0.8044 1.0000\n O O13 1.0000 0.2500 0.5816 0.1617 1.0000\n O O14 1.0000 0.7500 0.4752 0.9669 1.0000\n O O15 1.0000 0.2500 0.4256 0.4577 1.0000\n O O16 1.0000 0.7500 0.4101 0.3441 1.0000\n O O17 1.0000 0.2500 0.5520 0.7904 1.0000\n O O18 1.0000 0.7500 0.4184 0.8383 1.0000\n O O19 1.0000 0.0594 0.2406 0.9675 1.0000\n O O20 1.0000 0.4406 0.2406 0.9675 1.0000\n O O21 1.0000 0.4360 0.3122 0.1637 1.0000\n O O22 1.0000 0.0640 0.3122 0.1637 1.0000\n O O23 1.0000 0.7500 0.1594 0.5188 1.0000\n O O24 1.0000 0.2500 0.1015 0.4196 1.0000\n O O25 1.0000 0.7500 0.5071 0.3161 1.0000\n O O26 1.0000 0.7500 0.3591 0.1483 1.0000\n O O27 1.0000 0.2500 0.1036 0.9344 1.0000\n O O28 1.0000 0.7500 0.0764 0.2216 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "762e22f4-c9ee-46ff-a0ad-9f0c6d3d72f6", "mp_id": "mp-768859", "action_prompt": "Rotate all surrounding atoms within 3.8909 angstrom of the center atom at index 44 by 199.7716 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.1851\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9030 0.6171 1\n Li Li1 1 0.9799 0.7523 0.8807 1\n Li Li2 1 0.5201 0.7523 0.8807 1\n Li Li3 1 0.9793 0.7383 0.3640 1\n Li Li4 1 0.5207 0.7383 0.3640 1\n Li Li5 1 0.4793 0.2617 0.6360 1\n Li Li6 1 0.0207 0.2617 0.6360 1\n Li Li7 1 0.4799 0.2477 0.1193 1\n Li Li8 1 0.0201 0.2477 0.1193 1\n Li Li9 1 0.2500 0.0970 0.3829 1\n Mn Mn10 1 0.2500 0.6613 0.6074 1\n Mn Mn11 1 0.2500 0.6588 0.1014 1\n Mn Mn12 1 0.7500 0.3412 0.8986 1\n Mn Mn13 1 0.7500 0.3387 0.3926 1\n P P14 1 0.7500 0.5857 0.6389 1\n P P15 1 0.7500 0.5816 0.1367 1\n P P16 1 0.2500 0.4184 0.8633 1\n P P17 1 0.2500 0.4143 0.3611 1\n C C18 1 0.2500 0.9642 0.6394 1\n C C19 1 0.2500 0.9535 0.1463 1\n C C20 1 0.7500 0.0465 0.8537 1\n C C21 1 0.7500 0.0358 0.3606 1\n O O22 1 0.2500 0.9241 0.5168 1\n O O23 1 0.7500 0.9039 0.8148 1\n O O24 1 0.2500 0.9198 0.0255 1\n O O25 1 0.2500 0.8480 0.7328 1\n O O26 1 0.7500 0.8928 0.3318 1\n O O27 1 0.2500 0.8350 0.2401 1\n O O28 1 0.9363 0.6880 0.5856 1\n O O29 1 0.5637 0.6880 0.5856 1\n O O30 1 0.9401 0.6736 0.0793 1\n O O31 1 0.5599 0.6736 0.0793 1\n O O32 1 0.2500 0.5915 0.9052 1\n O O33 1 0.7500 0.5702 0.7930 1\n O O34 1 0.2500 0.5807 0.4137 1\n O O35 1 0.7500 0.5728 0.2919 1\n O O36 1 0.2500 0.4272 0.7081 1\n O O37 1 0.7500 0.4193 0.5863 1\n O O38 1 0.2500 0.4298 0.2070 1\n O O39 1 0.7500 0.4085 0.0948 1\n O O40 1 0.0599 0.3264 0.9207 1\n O O41 1 0.4401 0.3264 0.9207 1\n O O42 1 0.4363 0.3120 0.4144 1\n O O43 1 0.0637 0.3120 0.4144 1\n O O44 1 0.7500 0.1650 0.7599 1\n O O45 1 0.2500 0.1072 0.6682 1\n O O46 1 0.7500 0.1520 0.2672 1\n O O47 1 0.7500 0.0802 0.9745 1\n O O48 1 0.2500 0.0961 0.1852 1\n O O49 1 0.7500 0.0759 0.4832 1\n", "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O28\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O28\"\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.4302 0.6864 1.0000\n Li Li2 1.0000 0.9799 0.7523 0.8807 1.0000\n Li Li3 1.0000 0.5201 0.7523 0.8807 1.0000\n Li Li4 1.0000 0.9793 0.7383 0.3640 1.0000\n Li Li5 1.0000 0.5207 0.7383 0.3640 1.0000\n Li Li6 1.0000 0.4793 0.0265 0.8517 1.0000\n Li Li7 1.0000 0.0207 0.0265 0.8517 1.0000\n Li Li8 1.0000 0.4799 0.2477 0.1193 1.0000\n Li Li9 1.0000 0.0201 0.2477 0.1193 1.0000\n Li Li10 1.0000 0.2500 0.0970 0.3829 1.0000\n Mn Mn1 1.0000 0.2500 0.6613 0.6074 1.0000\n Mn Mn2 1.0000 0.2500 0.6588 0.1014 1.0000\n Mn Mn3 1.0000 0.7500 0.0590 0.5757 1.0000\n Mn Mn4 1.0000 0.7500 0.3387 0.3926 1.0000\n P P1 1.0000 0.7500 0.7302 0.7562 1.0000\n P P2 1.0000 0.7500 0.5816 0.1367 1.0000\n P P3 1.0000 0.2500 0.4184 0.8633 1.0000\n P P4 1.0000 0.2500 0.4143 0.3611 1.0000\n C C1 1.0000 0.2500 0.3830 0.6474 1.0000\n C C2 1.0000 0.2500 0.9535 0.1463 1.0000\n C C3 1.0000 0.7500 0.3115 0.7033 1.0000\n C C4 1.0000 0.7500 0.0358 0.3606 1.0000\n O O1 1.0000 0.2500 0.9241 0.5168 1.0000\n O O2 1.0000 0.7500 0.5089 0.4955 1.0000\n O O3 1.0000 0.2500 0.9198 0.0255 1.0000\n O O4 1.0000 0.2500 0.8480 0.7328 1.0000\n O O5 1.0000 0.7500 0.8928 0.3318 1.0000\n O O6 1.0000 0.2500 0.8350 0.2401 1.0000\n O O7 1.0000 0.9363 0.6880 0.5856 1.0000\n O O8 1.0000 0.5637 0.6880 0.5856 1.0000\n O O9 1.0000 0.9401 0.6736 0.0793 1.0000\n O O10 1.0000 0.5599 0.6736 0.0793 1.0000\n O O11 1.0000 0.2500 0.5915 0.9052 1.0000\n O O12 1.0000 0.7500 0.8063 0.6121 1.0000\n O O13 1.0000 0.2500 0.5807 0.4137 1.0000\n O O14 1.0000 0.7500 0.5728 0.2919 1.0000\n O O15 1.0000 0.2500 0.4272 0.7081 1.0000\n O O16 1.0000 0.7500 0.8618 0.8545 1.0000\n O O17 1.0000 0.2500 0.4298 0.2070 1.0000\n O O18 1.0000 0.7500 0.4085 0.0948 1.0000\n O O19 1.0000 0.0599 0.0815 0.5586 1.0000\n O O20 1.0000 0.4401 0.0815 0.5586 1.0000\n O O21 1.0000 0.4363 0.3120 0.4144 1.0000\n O O22 1.0000 0.0637 0.3120 0.4144 1.0000\n O O23 1.0000 0.7500 0.1650 0.7599 1.0000\n O O24 1.0000 0.2500 0.1813 0.8648 1.0000\n O O25 1.0000 0.7500 0.1520 0.2672 1.0000\n O O26 1.0000 0.7500 0.3291 0.5773 1.0000\n O O27 1.0000 0.2500 0.0961 0.1852 1.0000\n O O28 1.0000 0.7500 0.1356 0.0522 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "66527e9e-dded-4334-9491-50237f754462", "mp_id": "mp-769049", "action_prompt": "Rotate all surrounding atoms within 3.9206 angstrom of the center atom at index 19 by 196.9823 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaLaCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaCl5\n_chemical_formula_sum 'Ba4 La4 Cl20'\n_cell_volume 832.3733\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7817 0.2500 0.0564 1\n Ba Ba1 1 0.2817 0.7500 0.4436 1\n Ba Ba2 1 0.7183 0.2500 0.5564 1\n Ba Ba3 1 0.2183 0.7500 0.9436 1\n La La4 1 0.4332 0.7500 0.1787 1\n La La5 1 0.9332 0.2500 0.3213 1\n La La6 1 0.0668 0.7500 0.6787 1\n La La7 1 0.5668 0.2500 0.8213 1\n Cl Cl8 1 0.7230 0.7500 0.0630 1\n Cl Cl9 1 0.2430 0.4936 0.0860 1\n Cl Cl10 1 0.2430 0.0064 0.0860 1\n Cl Cl11 1 0.7635 0.4774 0.2074 1\n Cl Cl12 1 0.7635 0.0226 0.2074 1\n Cl Cl13 1 0.2635 0.9774 0.2926 1\n Cl Cl14 1 0.2635 0.5226 0.2926 1\n Cl Cl15 1 0.7430 0.9936 0.4140 1\n Cl Cl16 1 0.7430 0.5064 0.4140 1\n Cl Cl17 1 0.2230 0.2500 0.4370 1\n Cl Cl18 1 0.7770 0.7500 0.5630 1\n Cl Cl19 1 0.2570 0.4936 0.5860 1\n Cl Cl20 1 0.2570 0.0064 0.5860 1\n Cl Cl21 1 0.7365 0.4774 0.7074 1\n Cl Cl22 1 0.7365 0.0226 0.7074 1\n Cl Cl23 1 0.2365 0.9774 0.7926 1\n Cl Cl24 1 0.2365 0.5226 0.7926 1\n Cl Cl25 1 0.7570 0.9936 0.9140 1\n Cl Cl26 1 0.7570 0.5064 0.9140 1\n Cl Cl27 1 0.2770 0.2500 0.9370 1\n", "output": "data_image0\n_chemical_formula_structural Ba4La4Cl20\n_chemical_formula_sum \"Ba4 La4 Cl20\"\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7817 0.2500 0.0564 1.0000\n Ba Ba2 1.0000 0.2817 0.3572 0.7508 1.0000\n Ba Ba3 1.0000 0.7183 0.7491 0.5870 1.0000\n Ba Ba4 1.0000 0.2183 0.7500 0.9436 1.0000\n La La1 1.0000 0.4332 0.7500 0.1787 1.0000\n La La2 1.0000 0.9332 0.2500 0.3213 1.0000\n La La3 1.0000 0.0668 0.1775 0.5259 1.0000\n La La4 1.0000 0.5668 0.2500 0.8213 1.0000\n Cl Cl1 1.0000 0.7230 0.7500 0.0630 1.0000\n Cl Cl2 1.0000 0.2430 0.4936 0.0860 1.0000\n Cl Cl3 1.0000 0.2430 0.0064 0.0860 1.0000\n Cl Cl4 1.0000 0.7635 0.4774 0.2074 1.0000\n Cl Cl5 1.0000 0.7635 0.0226 0.2074 1.0000\n Cl Cl6 1.0000 0.2635 0.9774 0.2926 1.0000\n Cl Cl7 1.0000 0.2635 0.5226 0.2926 1.0000\n Cl Cl8 1.0000 0.7430 0.9936 0.4140 1.0000\n Cl Cl9 1.0000 0.7430 0.5064 0.4140 1.0000\n Cl Cl10 1.0000 0.2230 0.8404 0.7012 1.0000\n Cl Cl11 1.0000 0.7770 0.2659 0.6366 1.0000\n Cl Cl12 1.0000 0.2570 0.4936 0.5860 1.0000\n Cl Cl13 1.0000 0.2570 0.9595 0.5316 1.0000\n Cl Cl14 1.0000 0.7365 0.4163 0.4681 1.0000\n Cl Cl15 1.0000 0.7365 0.0226 0.7074 1.0000\n Cl Cl16 1.0000 0.2365 0.9774 0.7926 1.0000\n Cl Cl17 1.0000 0.2365 0.5226 0.7926 1.0000\n Cl Cl18 1.0000 0.7570 0.9936 0.9140 1.0000\n Cl Cl19 1.0000 0.7570 0.5064 0.9140 1.0000\n Cl Cl20 1.0000 0.2770 0.2500 0.9370 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b685a90c-eb12-4d67-900f-4b62dafc623b", "mp_id": "mp-769346", "action_prompt": "Rotate all surrounding atoms within 1.9600 angstrom of the center atom at index 33 by 80.4399 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Y2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ge2O7\n_chemical_formula_sum 'Y8 Ge8 O28'\n_cell_volume 580.7274\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6853 0.1684 0.8811 1\n Y Y1 1 0.9544 0.6681 0.8874 1\n Y Y2 1 0.3663 0.2300 0.6307 1\n Y Y3 1 0.8890 0.9192 0.6436 1\n Y Y4 1 0.1110 0.0808 0.3564 1\n Y Y5 1 0.6337 0.7700 0.3693 1\n Y Y6 1 0.0456 0.3319 0.1126 1\n Y Y7 1 0.3147 0.8316 0.1189 1\n Ge Ge8 1 0.1685 0.1470 0.8864 1\n Ge Ge9 1 0.4860 0.6677 0.8362 1\n Ge Ge10 1 0.8553 0.3858 0.6223 1\n Ge Ge11 1 0.3899 0.7351 0.6028 1\n Ge Ge12 1 0.6101 0.2649 0.3972 1\n Ge Ge13 1 0.1447 0.6142 0.3777 1\n Ge Ge14 1 0.5140 0.3323 0.1638 1\n Ge Ge15 1 0.8315 0.8530 0.1136 1\n O O16 1 0.7554 0.9035 0.9818 1\n O O17 1 0.0010 0.3363 0.9176 1\n O O18 1 0.2915 0.7168 0.9185 1\n O O19 1 0.6589 0.5078 0.8826 1\n O O20 1 0.3664 0.2113 0.8123 1\n O O21 1 0.9919 0.9797 0.8167 1\n O O22 1 0.6006 0.8688 0.7767 1\n O O23 1 0.3909 0.5539 0.7006 1\n O O24 1 0.7064 0.2132 0.6887 1\n O O25 1 0.9296 0.6042 0.6967 1\n O O26 1 0.2251 0.9190 0.6225 1\n O O27 1 0.0386 0.2250 0.5823 1\n O O28 1 0.6026 0.8365 0.5490 1\n O O29 1 0.7043 0.4404 0.5070 1\n O O30 1 0.2957 0.5596 0.4930 1\n O O31 1 0.3974 0.1635 0.4510 1\n O O32 1 0.9614 0.7750 0.4177 1\n O O33 1 0.7749 0.0810 0.3775 1\n O O34 1 0.0704 0.3958 0.3033 1\n O O35 1 0.2936 0.7868 0.3113 1\n O O36 1 0.6091 0.4461 0.2994 1\n O O37 1 0.3994 0.1312 0.2233 1\n O O38 1 0.0081 0.0203 0.1833 1\n O O39 1 0.6336 0.7887 0.1877 1\n O O40 1 0.3411 0.4922 0.1174 1\n O O41 1 0.7085 0.2832 0.0815 1\n O O42 1 0.9990 0.6636 0.0824 1\n O O43 1 0.2446 0.0965 0.0182 1\n", "output": "data_image0\n_chemical_formula_structural Y8Ge8O28\n_chemical_formula_sum \"Y8 Ge8 O28\"\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6853 0.1684 0.8811 1.0000\n Y Y2 1.0000 0.9544 0.6681 0.8874 1.0000\n Y Y3 1.0000 0.3663 0.2300 0.6307 1.0000\n Y Y4 1.0000 0.8890 0.9192 0.6436 1.0000\n Y Y5 1.0000 0.1110 0.0808 0.3564 1.0000\n Y Y6 1.0000 0.6337 0.7700 0.3693 1.0000\n Y Y7 1.0000 0.0456 0.3319 0.1126 1.0000\n Y Y8 1.0000 0.3147 0.8316 0.1189 1.0000\n Ge Ge1 1.0000 0.1685 0.1470 0.8864 1.0000\n Ge Ge2 1.0000 0.4860 0.6677 0.8362 1.0000\n Ge Ge3 1.0000 0.8553 0.3858 0.6223 1.0000\n Ge Ge4 1.0000 0.3899 0.7351 0.6028 1.0000\n Ge Ge5 1.0000 0.5933 0.1341 0.2815 1.0000\n Ge Ge6 1.0000 0.1447 0.6142 0.3777 1.0000\n Ge Ge7 1.0000 0.5140 0.3323 0.1638 1.0000\n Ge Ge8 1.0000 0.8315 0.8530 0.1136 1.0000\n O O1 1.0000 0.7554 0.9035 0.9818 1.0000\n O O2 1.0000 0.0010 0.3363 0.9176 1.0000\n O O3 1.0000 0.2915 0.7168 0.9185 1.0000\n O O4 1.0000 0.6589 0.5078 0.8826 1.0000\n O O5 1.0000 0.3664 0.2113 0.8123 1.0000\n O O6 1.0000 0.9919 0.9797 0.8167 1.0000\n O O7 1.0000 0.6006 0.8688 0.7767 1.0000\n O O8 1.0000 0.3909 0.5539 0.7006 1.0000\n O O9 1.0000 0.7064 0.2132 0.6887 1.0000\n O O10 1.0000 0.9296 0.6042 0.6967 1.0000\n O O11 1.0000 0.2251 0.9190 0.6225 1.0000\n O O12 1.0000 0.0386 0.2250 0.5823 1.0000\n O O13 1.0000 0.6026 0.8365 0.5490 1.0000\n O O14 1.0000 0.7043 0.4404 0.5070 1.0000\n O O15 1.0000 0.2957 0.5596 0.4930 1.0000\n O O16 1.0000 0.3974 0.1635 0.4510 1.0000\n O O17 1.0000 0.9614 0.7750 0.4177 1.0000\n O O18 1.0000 0.7749 0.0810 0.3775 1.0000\n O O19 1.0000 0.0704 0.3958 0.3033 1.0000\n O O20 1.0000 0.2936 0.7868 0.3113 1.0000\n O O21 1.0000 0.6091 0.4461 0.2994 1.0000\n O O22 1.0000 0.3994 0.1312 0.2233 1.0000\n O O23 1.0000 0.0081 0.0203 0.1833 1.0000\n O O24 1.0000 0.6336 0.7887 0.1877 1.0000\n O O25 1.0000 0.3411 0.4922 0.1174 1.0000\n O O26 1.0000 0.7085 0.2832 0.0815 1.0000\n O O27 1.0000 0.9990 0.6637 0.0824 1.0000\n O O28 1.0000 0.2446 0.0965 0.0182 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1706c238-be15-481f-8db1-32a1bda495b5", "mp_id": "mp-769383", "action_prompt": "Rotate all surrounding atoms within 2.9703 angstrom of the center atom at index 29 by 56.9924 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbB3Te2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbB3Te2O9\n_chemical_formula_sum 'Rb2 B6 Te4 O18'\n_cell_volume 467.5639\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6759 0.0000 0.7500 1\n Rb Rb1 1 0.3241 0.0000 0.2500 1\n B B2 1 0.1569 0.8009 0.9423 1\n B B3 1 0.8431 0.8009 0.4423 1\n B B4 1 0.1607 0.5000 0.7500 1\n B B5 1 0.8393 0.5000 0.2500 1\n B B6 1 0.1569 0.1991 0.5577 1\n B B7 1 0.8431 0.1991 0.0577 1\n Te Te8 1 0.2948 0.7027 0.5646 1\n Te Te9 1 0.7052 0.7027 0.0646 1\n Te Te10 1 0.2948 0.2973 0.9354 1\n Te Te11 1 0.7052 0.2973 0.4354 1\n O O12 1 0.3002 0.9794 0.9047 1\n O O13 1 0.6998 0.9794 0.4047 1\n O O14 1 0.9137 0.8360 0.9498 1\n O O15 1 0.0863 0.8360 0.4498 1\n O O16 1 0.7420 0.5956 0.4702 1\n O O17 1 0.2580 0.5956 0.9702 1\n O O18 1 0.0362 0.6198 0.6648 1\n O O19 1 0.9638 0.6198 0.1648 1\n O O20 1 0.3985 0.5000 0.7500 1\n O O21 1 0.6015 0.5000 0.2500 1\n O O22 1 0.0362 0.3802 0.8352 1\n O O23 1 0.9638 0.3802 0.3352 1\n O O24 1 0.7420 0.4044 0.0298 1\n O O25 1 0.2580 0.4044 0.5298 1\n O O26 1 0.9137 0.1640 0.5502 1\n O O27 1 0.0863 0.1640 0.0502 1\n O O28 1 0.3002 0.0206 0.5953 1\n O O29 1 0.6998 0.0206 0.0953 1\n", "output": "data_image0\n_chemical_formula_structural Rb2B6Te4O18\n_chemical_formula_sum \"Rb2 B6 Te4 O18\"\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6759 0.0000 0.7500 1.0000\n Rb Rb2 1.0000 0.3241 0.0000 0.2500 1.0000\n B B1 1.0000 0.1569 0.8009 0.9423 1.0000\n B B2 1.0000 0.8431 0.8009 0.4423 1.0000\n B B3 1.0000 0.1607 0.5000 0.7500 1.0000\n B B4 1.0000 0.8393 0.5000 0.2500 1.0000\n B B5 1.0000 0.1569 0.1991 0.5577 1.0000\n B B6 1.0000 0.6322 0.2366 0.0577 1.0000\n Te Te1 1.0000 0.2948 0.7027 0.5646 1.0000\n Te Te2 1.0000 0.0906 0.4038 0.0646 1.0000\n Te Te3 1.0000 0.2948 0.2973 0.9354 1.0000\n Te Te4 1.0000 0.7052 0.2973 0.4354 1.0000\n O O1 1.0000 0.3002 0.9794 0.9047 1.0000\n O O2 1.0000 0.6998 0.9794 0.4047 1.0000\n O O3 1.0000 0.6447 0.4197 0.9498 1.0000\n O O4 1.0000 0.0863 0.8360 0.4498 1.0000\n O O5 1.0000 0.7420 0.5956 0.4702 1.0000\n O O6 1.0000 0.2580 0.5956 0.9702 1.0000\n O O7 1.0000 0.0362 0.6198 0.6648 1.0000\n O O8 1.0000 0.2583 0.5319 0.1648 1.0000\n O O9 1.0000 0.3985 0.5000 0.7500 1.0000\n O O10 1.0000 0.6015 0.5000 0.2500 1.0000\n O O11 1.0000 0.0362 0.3802 0.8352 1.0000\n O O12 1.0000 0.9638 0.3802 0.3352 1.0000\n O O13 1.0000 0.4022 0.2779 0.0298 1.0000\n O O14 1.0000 0.2580 0.4044 0.5298 1.0000\n O O15 1.0000 0.9137 0.1640 0.5502 1.0000\n O O16 1.0000 0.2561 0.6407 0.0502 1.0000\n O O17 1.0000 0.3002 0.0206 0.5953 1.0000\n O O18 1.0000 0.6998 0.0206 0.0953 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "cad2ff20-c549-4bd0-9bd0-c680829f78af", "mp_id": "mp-770406", "action_prompt": "Rotate all surrounding atoms within 2.3289 angstrom of the center atom at index 7 by 163.7256 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2WO6\n_chemical_formula_sum 'Sm8 W4 O24'\n_cell_volume 495.9445\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0238 0.3963 0.0357 1\n Sm Sm1 1 0.0331 0.2811 0.6296 1\n Sm Sm2 1 0.4669 0.7189 0.1296 1\n Sm Sm3 1 0.4762 0.6037 0.5357 1\n Sm Sm4 1 0.5238 0.1037 0.9643 1\n Sm Sm5 1 0.5331 0.2189 0.3704 1\n Sm Sm6 1 0.9669 0.7811 0.8704 1\n Sm Sm7 1 0.9762 0.8963 0.4643 1\n W W8 1 0.0419 0.0041 0.1506 1\n W W9 1 0.4581 0.9959 0.6506 1\n W W10 1 0.5419 0.4959 0.8494 1\n W W11 1 0.9581 0.5041 0.3494 1\n O O12 1 0.0715 0.6520 0.4732 1\n O O13 1 0.1717 0.5491 0.2097 1\n O O14 1 0.1876 0.8640 0.6796 1\n O O15 1 0.1875 0.8617 0.2618 1\n O O16 1 0.2238 0.3887 0.4340 1\n O O17 1 0.2486 0.0900 0.5089 1\n O O18 1 0.2514 0.9100 0.0089 1\n O O19 1 0.2762 0.6113 0.9340 1\n O O20 1 0.3125 0.1383 0.7618 1\n O O21 1 0.3124 0.1360 0.1796 1\n O O22 1 0.3283 0.4509 0.7097 1\n O O23 1 0.4285 0.3480 0.9732 1\n O O24 1 0.5715 0.8480 0.5268 1\n O O25 1 0.6717 0.9509 0.7903 1\n O O26 1 0.6876 0.6360 0.3204 1\n O O27 1 0.6875 0.6383 0.7382 1\n O O28 1 0.7238 0.1113 0.5660 1\n O O29 1 0.7486 0.4100 0.4911 1\n O O30 1 0.7514 0.5900 0.9911 1\n O O31 1 0.7762 0.8887 0.0660 1\n O O32 1 0.8125 0.3617 0.2382 1\n O O33 1 0.8124 0.3640 0.8204 1\n O O34 1 0.8283 0.0491 0.2903 1\n O O35 1 0.9285 0.1520 0.0268 1\n", "output": "data_image0\n_chemical_formula_structural Sm8W4O24\n_chemical_formula_sum \"Sm8 W4 O24\"\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0238 0.3963 0.0357 1.0000\n Sm Sm2 1.0000 0.0331 0.2811 0.6296 1.0000\n Sm Sm3 1.0000 0.4669 0.7189 0.1296 1.0000\n Sm Sm4 1.0000 0.4762 0.6037 0.5357 1.0000\n Sm Sm5 1.0000 0.5238 0.1037 0.9643 1.0000\n Sm Sm6 1.0000 0.5331 0.2189 0.3704 1.0000\n Sm Sm7 1.0000 0.9669 0.7811 0.8704 1.0000\n Sm Sm8 1.0000 0.9762 0.8963 0.4643 1.0000\n W W1 1.0000 0.0419 0.0041 0.1506 1.0000\n W W2 1.0000 0.4581 0.9959 0.6506 1.0000\n W W3 1.0000 0.5419 0.4959 0.8494 1.0000\n W W4 1.0000 0.9581 0.5041 0.3494 1.0000\n O O1 1.0000 0.9631 0.9843 0.4732 1.0000\n O O2 1.0000 0.1717 0.5491 0.2097 1.0000\n O O3 1.0000 0.1876 0.8640 0.6796 1.0000\n O O4 1.0000 0.1875 0.8617 0.2618 1.0000\n O O5 1.0000 0.2238 0.3887 0.4340 1.0000\n O O6 1.0000 0.2486 0.0900 0.5089 1.0000\n O O7 1.0000 0.2514 0.9100 0.0089 1.0000\n O O8 1.0000 0.2762 0.6113 0.9340 1.0000\n O O9 1.0000 0.3125 0.1383 0.7618 1.0000\n O O10 1.0000 0.3124 0.1360 0.1796 1.0000\n O O11 1.0000 0.3283 0.4509 0.7097 1.0000\n O O12 1.0000 0.4285 0.3480 0.9732 1.0000\n O O13 1.0000 0.3881 0.8771 0.5268 1.0000\n O O14 1.0000 0.6717 0.9509 0.7903 1.0000\n O O15 1.0000 0.6876 0.6360 0.3204 1.0000\n O O16 1.0000 0.6875 0.6383 0.7382 1.0000\n O O17 1.0000 0.7238 0.1113 0.5660 1.0000\n O O18 1.0000 0.7486 0.4100 0.4911 1.0000\n O O19 1.0000 0.7514 0.5900 0.9911 1.0000\n O O20 1.0000 0.7762 0.8887 0.0660 1.0000\n O O21 1.0000 0.8125 0.3617 0.2382 1.0000\n O O22 1.0000 0.8124 0.3640 0.8204 1.0000\n O O23 1.0000 0.8283 0.0491 0.2903 1.0000\n O O24 1.0000 0.9285 0.1520 0.0268 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4cb86cc7-468b-431a-a7d9-5f917e1d876f", "mp_id": "mp-770508", "action_prompt": "Rotate all surrounding atoms within 3.4281 angstrom of the center atom at index 25 by 233.1967 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Ti3Mn3(FeO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti3Mn3(FeO8)2\n_chemical_formula_sum 'Li4 Ti3 Mn3 Fe2 O16'\n_cell_volume 293.0602\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3265 0.6677 0.8903 1\n Li Li1 1 0.0020 0.0024 0.9954 1\n Li Li2 1 0.0059 0.9950 0.4967 1\n Li Li3 1 0.6673 0.3289 0.3953 1\n Ti Ti4 1 0.1687 0.3399 0.2163 1\n Ti Ti5 1 0.6593 0.8326 0.2157 1\n Ti Ti6 1 0.8319 0.1719 0.7141 1\n Mn Mn7 1 0.1670 0.8291 0.2122 1\n Mn Mn8 1 0.3410 0.1689 0.7138 1\n Mn Mn9 1 0.8271 0.6601 0.7156 1\n Fe Fe10 1 0.3358 0.6693 0.4926 1\n Fe Fe11 1 0.6580 0.3383 0.9897 1\n O O12 1 0.1646 0.3233 0.6020 1\n O O13 1 0.4878 0.5195 0.3318 1\n O O14 1 0.3278 0.6686 0.1061 1\n O O15 1 0.0048 0.9970 0.3088 1\n O O16 1 0.0167 0.0202 0.8103 1\n O O17 1 0.6797 0.8348 0.6035 1\n O O18 1 0.0408 0.5022 0.3456 1\n O O19 1 0.4932 0.9584 0.3410 1\n O O20 1 0.8320 0.1650 0.1046 1\n O O21 1 0.1795 0.8492 0.6016 1\n O O22 1 0.5209 0.0392 0.8358 1\n O O23 1 0.9561 0.4812 0.8351 1\n O O24 1 0.6546 0.3098 0.6030 1\n O O25 1 0.3268 0.1835 0.0984 1\n O O26 1 0.5009 0.4671 0.8367 1\n O O27 1 0.8230 0.6766 0.0960 1\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3Mn3Fe2O16\n_chemical_formula_sum \"Li4 Ti3 Mn3 Fe2 O16\"\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3265 0.6677 0.8903 1.0000\n Li Li2 1.0000 0.5707 0.1007 0.9954 1.0000\n Li Li3 1.0000 0.0059 0.9950 0.4967 1.0000\n Li Li4 1.0000 0.1489 0.3485 0.3953 1.0000\n Ti Ti1 1.0000 0.2100 0.8796 0.2163 1.0000\n Ti Ti2 1.0000 0.6593 0.8326 0.2157 1.0000\n Ti Ti3 1.0000 0.8319 0.1719 0.7141 1.0000\n Mn Mn1 1.0000 0.7579 0.3668 0.2122 1.0000\n Mn Mn2 1.0000 0.3410 0.1689 0.7138 1.0000\n Mn Mn3 1.0000 0.8271 0.6601 0.7156 1.0000\n Fe Fe1 1.0000 0.3358 0.6693 0.4926 1.0000\n Fe Fe2 1.0000 0.1593 0.3454 0.9897 1.0000\n O O1 1.0000 0.1646 0.3233 0.6020 1.0000\n O O2 1.0000 0.9983 0.9847 0.3318 1.0000\n O O3 1.0000 0.8784 0.6778 0.1061 1.0000\n O O4 1.0000 0.6305 0.0468 0.3088 1.0000\n O O5 1.0000 0.5465 0.0907 0.8103 1.0000\n O O6 1.0000 0.6797 0.8348 0.6035 1.0000\n O O7 1.0000 0.0408 0.5022 0.3456 1.0000\n O O8 1.0000 0.5921 0.5314 0.3410 1.0000\n O O9 1.0000 0.2665 0.6618 0.1046 1.0000\n O O10 1.0000 0.1795 0.8492 0.6016 1.0000\n O O11 1.0000 0.4522 0.5294 0.8358 1.0000\n O O12 1.0000 0.9561 0.4812 0.8351 1.0000\n O O13 1.0000 0.6546 0.3098 0.6030 1.0000\n O O14 1.0000 0.3268 0.1835 0.0984 1.0000\n O O15 1.0000 0.0598 0.0644 0.8367 1.0000\n O O16 1.0000 0.7946 0.1190 0.0960 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f154de73-e724-41b7-a6b8-acbcaa7278fc", "mp_id": "mp-770714", "action_prompt": "Rotate all surrounding atoms within 2.4270 angstrom of the center atom at index 6 by 284.9984 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiAlFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlFeO4\n_chemical_formula_sum 'Li4 Al4 Fe4 O16'\n_cell_volume 281.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.1012 0.6132 1\n Li Li1 1 0.7500 0.3988 0.1132 1\n Li Li2 1 0.2500 0.6012 0.8868 1\n Li Li3 1 0.7500 0.8988 0.3868 1\n Al Al4 1 0.2500 0.0109 0.1250 1\n Al Al5 1 0.7500 0.4891 0.6250 1\n Al Al6 1 0.2500 0.5109 0.3750 1\n Al Al7 1 0.7500 0.9891 0.8750 1\n Fe Fe8 1 0.7500 0.2314 0.3406 1\n Fe Fe9 1 0.2500 0.2686 0.8406 1\n Fe Fe10 1 0.7500 0.7314 0.1594 1\n Fe Fe11 1 0.2500 0.7686 0.6594 1\n O O12 1 0.2500 0.0986 0.9576 1\n O O13 1 0.2500 0.1303 0.4258 1\n O O14 1 0.7500 0.1087 0.1931 1\n O O15 1 0.7500 0.1434 0.7537 1\n O O16 1 0.2500 0.3566 0.2537 1\n O O17 1 0.2500 0.3913 0.6931 1\n O O18 1 0.7500 0.3697 0.9258 1\n O O19 1 0.7500 0.4014 0.4576 1\n O O20 1 0.2500 0.5986 0.5424 1\n O O21 1 0.2500 0.6303 0.0742 1\n O O22 1 0.7500 0.6087 0.3069 1\n O O23 1 0.7500 0.6434 0.7463 1\n O O24 1 0.2500 0.8566 0.2463 1\n O O25 1 0.2500 0.8913 0.8069 1\n O O26 1 0.7500 0.8697 0.5742 1\n O O27 1 0.7500 0.9014 0.0424 1\n", "output": "data_image0\n_chemical_formula_structural Li4Al4Fe4O16\n_chemical_formula_sum \"Li4 Al4 Fe4 O16\"\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.1012 0.6132 1.0000\n Li Li2 1.0000 0.7500 0.3988 0.1132 1.0000\n Li Li3 1.0000 0.2500 0.6012 0.8868 1.0000\n Li Li4 1.0000 0.7500 0.8988 0.3868 1.0000\n Al Al1 1.0000 0.2500 0.0109 0.1250 1.0000\n Al Al2 1.0000 0.7500 0.4891 0.6250 1.0000\n Al Al3 1.0000 0.2500 0.5109 0.3750 1.0000\n Al Al4 1.0000 0.7500 0.9891 0.8750 1.0000\n Fe Fe1 1.0000 0.7500 0.2314 0.3406 1.0000\n Fe Fe2 1.0000 0.2500 0.2686 0.8406 1.0000\n Fe Fe3 1.0000 0.7500 0.7314 0.1594 1.0000\n Fe Fe4 1.0000 0.2500 0.7686 0.6594 1.0000\n O O1 1.0000 0.2500 0.0986 0.9576 1.0000\n O O2 1.0000 0.2500 0.1303 0.4258 1.0000\n O O3 1.0000 0.7500 0.1087 0.1931 1.0000\n O O4 1.0000 0.7500 0.1434 0.7537 1.0000\n O O5 1.0000 0.6684 0.3566 0.3436 1.0000\n O O6 1.0000 0.2500 0.3913 0.6931 1.0000\n O O7 1.0000 0.7500 0.3697 0.9258 1.0000\n O O8 1.0000 0.0946 0.4014 0.5316 1.0000\n O O9 1.0000 0.6723 0.5986 0.4183 1.0000\n O O10 1.0000 0.2500 0.6303 0.0742 1.0000\n O O11 1.0000 0.6144 0.6087 0.4926 1.0000\n O O12 1.0000 0.7500 0.6434 0.7463 1.0000\n O O13 1.0000 0.2500 0.8566 0.2463 1.0000\n O O14 1.0000 0.2500 0.8913 0.8069 1.0000\n O O15 1.0000 0.7500 0.8697 0.5742 1.0000\n O O16 1.0000 0.7500 0.9014 0.0424 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "216ed2e5-ca6a-47ce-803e-19a88646e02e", "mp_id": "mp-770847", "action_prompt": "Rotate all surrounding atoms within 3.6349 angstrom of the center atom at index 28 by 132.3970 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La2Cd2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Cd2O5\n_chemical_formula_sum 'La8 Cd8 O20'\n_cell_volume 601.3303\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4927 0.9379 0.1158 1\n La La1 1 0.4927 0.9379 0.3842 1\n La La2 1 0.9927 0.5621 0.6158 1\n La La3 1 0.9927 0.5621 0.8842 1\n La La4 1 0.0073 0.4379 0.1158 1\n La La5 1 0.0073 0.4379 0.3842 1\n La La6 1 0.5073 0.0621 0.6158 1\n La La7 1 0.5073 0.0621 0.8842 1\n Cd Cd8 1 0.0000 0.0000 0.0000 1\n Cd Cd9 1 0.0000 0.0000 0.5000 1\n Cd Cd10 1 0.0236 0.0723 0.7500 1\n Cd Cd11 1 0.5236 0.4277 0.2500 1\n Cd Cd12 1 0.5000 0.5000 0.0000 1\n Cd Cd13 1 0.5000 0.5000 0.5000 1\n Cd Cd14 1 0.4764 0.5723 0.7500 1\n Cd Cd15 1 0.9764 0.9277 0.2500 1\n O O16 1 0.1353 0.0735 0.1403 1\n O O17 1 0.1353 0.0735 0.3597 1\n O O18 1 0.6214 0.0723 0.2500 1\n O O19 1 0.1835 0.3125 0.5352 1\n O O20 1 0.1835 0.3125 0.9648 1\n O O21 1 0.6835 0.1875 0.4648 1\n O O22 1 0.6835 0.1875 0.0352 1\n O O23 1 0.1214 0.4277 0.7500 1\n O O24 1 0.6353 0.4265 0.6403 1\n O O25 1 0.6353 0.4265 0.8597 1\n O O26 1 0.3647 0.5735 0.1403 1\n O O27 1 0.3647 0.5735 0.3597 1\n O O28 1 0.8786 0.5723 0.2500 1\n O O29 1 0.3165 0.8125 0.9648 1\n O O30 1 0.3165 0.8125 0.5352 1\n O O31 1 0.8165 0.6875 0.0352 1\n O O32 1 0.8165 0.6875 0.4648 1\n O O33 1 0.3786 0.9277 0.7500 1\n O O34 1 0.8647 0.9265 0.6403 1\n O O35 1 0.8647 0.9265 0.8597 1\n", "output": "data_image0\n_chemical_formula_structural La8Cd8O20\n_chemical_formula_sum \"La8 Cd8 O20\"\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4927 0.9379 0.1158 1.0000\n La La2 1.0000 0.4927 0.9379 0.3842 1.0000\n La La3 1.0000 0.9927 0.5621 0.6158 1.0000\n La La4 1.0000 0.9927 0.5621 0.8842 1.0000\n La La5 1.0000 0.7301 0.4379 0.0990 1.0000\n La La6 1.0000 0.2020 0.4379 0.9181 1.0000\n La La7 1.0000 0.5073 0.0621 0.6158 1.0000\n La La8 1.0000 0.5073 0.0621 0.8842 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Cd Cd3 1.0000 0.0236 0.0723 0.7500 1.0000\n Cd Cd4 1.0000 0.1180 0.4277 0.1516 1.0000\n Cd Cd5 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd6 1.0000 0.5000 0.5000 0.5000 1.0000\n Cd Cd7 1.0000 0.4764 0.5723 0.7500 1.0000\n Cd Cd8 1.0000 0.8126 0.9277 0.2771 1.0000\n O O1 1.0000 0.1353 0.0735 0.1403 1.0000\n O O2 1.0000 0.1353 0.0735 0.3597 1.0000\n O O3 1.0000 0.0520 0.0723 0.1787 1.0000\n O O4 1.0000 0.1835 0.3125 0.5352 1.0000\n O O5 1.0000 0.1835 0.3125 0.9648 1.0000\n O O6 1.0000 0.6835 0.1875 0.4648 1.0000\n O O7 1.0000 0.6835 0.1875 0.0352 1.0000\n O O8 1.0000 0.1214 0.4277 0.7500 1.0000\n O O9 1.0000 0.6353 0.4265 0.6403 1.0000\n O O10 1.0000 0.6353 0.4265 0.8597 1.0000\n O O11 1.0000 0.4410 0.5735 0.1816 1.0000\n O O12 1.0000 0.0091 0.5735 0.0336 1.0000\n O O13 1.0000 0.8786 0.5723 0.2500 1.0000\n O O14 1.0000 0.3165 0.8125 0.9648 1.0000\n O O15 1.0000 0.3165 0.8125 0.5352 1.0000\n O O16 1.0000 0.3432 0.6875 0.3776 1.0000\n O O17 1.0000 0.4978 0.6875 0.0879 1.0000\n O O18 1.0000 0.3786 0.9277 0.7500 1.0000\n O O19 1.0000 0.8647 0.9265 0.6403 1.0000\n O O20 1.0000 0.8647 0.9265 0.8597 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ffdaa77e-fa4f-416f-9d60-c74c20495509", "mp_id": "mp-770865", "action_prompt": "Rotate all surrounding atoms within 3.4114 angstrom of the center atom at index 23 by 145.0589 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3SnO8\n_chemical_formula_sum 'Mn12 Sn4 O32'\n_cell_volume 602.7158\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1115 0.1385 0.6250 1\n Mn Mn1 1 0.1250 0.3885 0.8615 1\n Mn Mn2 1 0.1385 0.6250 0.1115 1\n Mn Mn3 1 0.3615 0.3750 0.6115 1\n Mn Mn4 1 0.3750 0.6115 0.3615 1\n Mn Mn5 1 0.3885 0.8615 0.1250 1\n Mn Mn6 1 0.6115 0.3615 0.3750 1\n Mn Mn7 1 0.6250 0.1115 0.1385 1\n Mn Mn8 1 0.6385 0.8750 0.8885 1\n Mn Mn9 1 0.8615 0.1250 0.3885 1\n Mn Mn10 1 0.8750 0.8885 0.6385 1\n Mn Mn11 1 0.8885 0.6385 0.8750 1\n Sn Sn12 1 0.1250 0.8750 0.3750 1\n Sn Sn13 1 0.3750 0.1250 0.8750 1\n Sn Sn14 1 0.6250 0.6250 0.6250 1\n Sn Sn15 1 0.8750 0.3750 0.1250 1\n O O16 1 0.0917 0.1233 0.3958 1\n O O17 1 0.1042 0.9083 0.6233 1\n O O18 1 0.1179 0.6179 0.8821 1\n O O19 1 0.1267 0.1583 0.8542 1\n O O20 1 0.1233 0.3958 0.0917 1\n O O21 1 0.1321 0.3679 0.6321 1\n O O22 1 0.1458 0.6267 0.3417 1\n O O23 1 0.1583 0.8542 0.1267 1\n O O24 1 0.3417 0.1458 0.6267 1\n O O25 1 0.3542 0.3733 0.8417 1\n O O26 1 0.3679 0.6321 0.1321 1\n O O27 1 0.3767 0.6042 0.5917 1\n O O28 1 0.3733 0.8417 0.3542 1\n O O29 1 0.3821 0.3821 0.3821 1\n O O30 1 0.3958 0.0917 0.1233 1\n O O31 1 0.4083 0.8767 0.8958 1\n O O32 1 0.5917 0.3767 0.6042 1\n O O33 1 0.6042 0.5917 0.3767 1\n O O34 1 0.6179 0.8821 0.1179 1\n O O35 1 0.6267 0.3417 0.1458 1\n O O36 1 0.6233 0.1042 0.9083 1\n O O37 1 0.6321 0.1321 0.3679 1\n O O38 1 0.6458 0.8733 0.6583 1\n O O39 1 0.6583 0.6458 0.8733 1\n O O40 1 0.8417 0.3542 0.3733 1\n O O41 1 0.8542 0.1267 0.1583 1\n O O42 1 0.8679 0.8679 0.8679 1\n O O43 1 0.8767 0.8958 0.4083 1\n O O44 1 0.8733 0.6583 0.6458 1\n O O45 1 0.8821 0.1179 0.6179 1\n O O46 1 0.8958 0.4083 0.8767 1\n O O47 1 0.9083 0.6233 0.1042 1\n", "output": "data_image0\n_chemical_formula_structural Mn12Sn4O32\n_chemical_formula_sum \"Mn12 Sn4 O32\"\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1115 0.1385 0.6250 1.0000\n Mn Mn2 1.0000 0.1250 0.3885 0.8615 1.0000\n Mn Mn3 1.0000 0.0432 0.0535 0.1115 1.0000\n Mn Mn4 1.0000 0.3615 0.3750 0.6115 1.0000\n Mn Mn5 1.0000 0.8416 0.9291 0.3615 1.0000\n Mn Mn6 1.0000 0.9737 0.7164 0.1250 1.0000\n Mn Mn7 1.0000 0.6115 0.3615 0.3750 1.0000\n Mn Mn8 1.0000 0.6250 0.1115 0.1385 1.0000\n Mn Mn9 1.0000 0.6385 0.8750 0.8885 1.0000\n Mn Mn10 1.0000 0.8615 0.1250 0.3885 1.0000\n Mn Mn11 1.0000 0.8750 0.8885 0.6385 1.0000\n Mn Mn12 1.0000 0.8885 0.6385 0.8750 1.0000\n Sn Sn1 1.0000 0.1974 0.8563 0.3750 1.0000\n Sn Sn2 1.0000 0.3750 0.1250 0.8750 1.0000\n Sn Sn3 1.0000 0.6250 0.6250 0.6250 1.0000\n Sn Sn4 1.0000 0.8750 0.3750 0.1250 1.0000\n O O1 1.0000 0.7942 0.4915 0.3958 1.0000\n O O2 1.0000 0.1042 0.9083 0.6233 1.0000\n O O3 1.0000 0.0560 0.0710 0.8821 1.0000\n O O4 1.0000 0.1267 0.1583 0.8542 1.0000\n O O5 1.0000 0.1233 0.3958 0.0917 1.0000\n O O6 1.0000 0.1321 0.3679 0.6321 1.0000\n O O7 1.0000 0.0382 0.0479 0.3417 1.0000\n O O8 1.0000 0.1583 0.8542 0.1267 1.0000\n O O9 1.0000 0.3417 0.1458 0.6267 1.0000\n O O10 1.0000 0.3542 0.3733 0.8417 1.0000\n O O11 1.0000 0.8591 0.9163 0.1321 1.0000\n O O12 1.0000 0.3767 0.6042 0.5917 1.0000\n O O13 1.0000 0.9748 0.7413 0.3542 1.0000\n O O14 1.0000 0.3821 0.3821 0.3821 1.0000\n O O15 1.0000 0.5269 0.3433 0.1233 1.0000\n O O16 1.0000 0.9662 0.6926 0.8958 1.0000\n O O17 1.0000 0.5917 0.3767 0.6042 1.0000\n O O18 1.0000 0.6042 0.5917 0.3767 1.0000\n O O19 1.0000 0.6179 0.8821 0.1179 1.0000\n O O20 1.0000 0.6267 0.3417 0.1458 1.0000\n O O21 1.0000 0.6233 0.1042 0.9083 1.0000\n O O22 1.0000 0.6321 0.1321 0.3679 1.0000\n O O23 1.0000 0.6458 0.8733 0.6583 1.0000\n O O24 1.0000 0.6583 0.6458 0.8733 1.0000\n O O25 1.0000 0.8417 0.3542 0.3733 1.0000\n O O26 1.0000 0.8542 0.1267 0.1583 1.0000\n O O27 1.0000 0.5844 0.4365 0.8679 1.0000\n O O28 1.0000 0.5931 0.4087 0.4083 1.0000\n O O29 1.0000 0.8733 0.6583 0.6458 1.0000\n O O30 1.0000 0.8821 0.1179 0.6179 1.0000\n O O31 1.0000 0.8958 0.4083 0.8767 1.0000\n O O32 1.0000 0.4112 0.6140 0.1042 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b510c74b-50ea-44c7-9a3f-aaf031e25382", "mp_id": "mp-770898", "action_prompt": "Rotate all surrounding atoms within 3.0638 angstrom of the center atom at index 11 by 127.1714 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti3Nb2V3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb2V3O16\n_chemical_formula_sum 'Ti3 Nb2 V3 O16'\n_cell_volume 295.6245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1756 0.3438 0.7807 1\n Ti Ti1 1 0.1749 0.8314 0.7809 1\n Ti Ti2 1 0.3446 0.1746 0.2776 1\n Nb Nb3 1 0.3410 0.6698 0.5006 1\n Nb Nb4 1 0.6730 0.3403 0.0009 1\n V V5 1 0.6623 0.8322 0.7911 1\n V V6 1 0.8307 0.1738 0.2855 1\n V V7 1 0.8378 0.6649 0.2907 1\n O O8 1 0.1737 0.3458 0.4012 1\n O O9 1 0.0416 0.5223 0.6658 1\n O O10 1 0.3179 0.6588 0.8946 1\n O O11 1 0.0057 0.0039 0.6971 1\n O O12 1 0.0006 0.0153 0.1976 1\n O O13 1 0.1747 0.8310 0.3992 1\n O O14 1 0.4675 0.5143 0.6636 1\n O O15 1 0.4657 0.9506 0.6630 1\n O O16 1 0.3432 0.1711 0.9013 1\n O O17 1 0.6616 0.8284 0.4021 1\n O O18 1 0.5210 0.0432 0.1656 1\n O O19 1 0.5148 0.4696 0.1653 1\n O O20 1 0.6631 0.3133 0.3941 1\n O O21 1 0.8292 0.1737 0.9004 1\n O O22 1 0.9490 0.4690 0.1638 1\n O O23 1 0.8308 0.6585 0.9016 1\n", "output": "data_image0\n_chemical_formula_structural Ti3Nb2V3O16\n_chemical_formula_sum \"Ti3 Nb2 V3 O16\"\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1393 0.7975 0.7807 1.0000\n Ti Ti2 1.0000 0.5867 0.7218 0.7809 1.0000\n Ti Ti3 1.0000 0.3446 0.1746 0.2776 1.0000\n Nb Nb1 1.0000 0.3410 0.6698 0.5006 1.0000\n Nb Nb2 1.0000 0.6730 0.3403 0.0009 1.0000\n V V1 1.0000 0.0749 0.2775 0.7911 1.0000\n V V2 1.0000 0.8307 0.1738 0.2855 1.0000\n V V3 1.0000 0.8378 0.6649 0.2907 1.0000\n O O1 1.0000 0.1737 0.3458 0.4012 1.0000\n O O2 1.0000 0.4425 0.8894 0.6658 1.0000\n O O3 1.0000 0.3179 0.6588 0.8946 1.0000\n O O4 1.0000 0.0057 0.0039 0.6971 1.0000\n O O5 1.0000 0.0006 0.0153 0.1976 1.0000\n O O6 1.0000 0.1747 0.8310 0.3992 1.0000\n O O7 1.0000 0.9872 0.5024 0.6636 1.0000\n O O8 1.0000 0.3889 0.4357 0.6630 1.0000\n O O9 1.0000 0.8059 0.6741 0.9013 1.0000\n O O10 1.0000 0.6616 0.8284 0.4021 1.0000\n O O11 1.0000 0.5210 0.0432 0.1656 1.0000\n O O12 1.0000 0.5148 0.4696 0.1653 1.0000\n O O13 1.0000 0.6631 0.3133 0.3941 1.0000\n O O14 1.0000 0.2971 0.2305 0.9004 1.0000\n O O15 1.0000 0.9490 0.4690 0.1638 1.0000\n O O16 1.0000 0.7396 0.1532 0.9016 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "bb63f516-913f-4032-a066-274203eb2c23", "mp_id": "mp-770995", "action_prompt": "Rotate all surrounding atoms within 2.1550 angstrom of the center atom at index 4 by 274.7497 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Co2HgO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2HgO4\n_chemical_formula_sum 'Co8 Hg4 O16'\n_cell_volume 311.8300\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5034 0.0000 0.7554 1\n Co Co1 1 0.4966 0.5000 0.7446 1\n Co Co2 1 0.5034 0.0000 0.2446 1\n Co Co3 1 0.4966 0.5000 0.2554 1\n Co Co4 1 -0.0000 0.7500 0.7500 1\n Co Co5 1 -0.0000 0.7500 0.2500 1\n Co Co6 1 -0.0000 0.2500 0.7500 1\n Co Co7 1 -0.0000 0.2500 0.2500 1\n Hg Hg8 1 0.5744 0.5000 0.0000 1\n Hg Hg9 1 0.8788 0.5000 0.5000 1\n Hg Hg10 1 0.1212 0.0000 0.0000 1\n Hg Hg11 1 0.4256 0.0000 0.5000 1\n O O12 1 0.6672 0.7488 0.6609 1\n O O13 1 0.6672 0.7488 0.3391 1\n O O14 1 0.6672 0.2512 0.3391 1\n O O15 1 0.6672 0.2512 0.6609 1\n O O16 1 0.8440 0.0000 0.8368 1\n O O17 1 0.8440 0.0000 0.1632 1\n O O18 1 0.8247 0.5000 0.8329 1\n O O19 1 0.8247 0.5000 0.1671 1\n O O20 1 0.1753 0.0000 0.3329 1\n O O21 1 0.1753 0.0000 0.6671 1\n O O22 1 0.1560 0.5000 0.3368 1\n O O23 1 0.1560 0.5000 0.6632 1\n O O24 1 0.3328 0.7512 0.8391 1\n O O25 1 0.3328 0.7512 0.1609 1\n O O26 1 0.3328 0.2488 0.8391 1\n O O27 1 0.3328 0.2488 0.1609 1\n", "output": "data_image0\n_chemical_formula_structural Co8Hg4O16\n_chemical_formula_sum \"Co8 Hg4 O16\"\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5034 0.0000 0.7554 1.0000\n Co Co2 1.0000 0.4966 0.5000 0.7446 1.0000\n Co Co3 1.0000 0.5034 0.0000 0.2446 1.0000\n Co Co4 1.0000 0.4966 0.5000 0.2554 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.7500 0.2500 1.0000\n Co Co7 1.0000 0.0000 0.2500 0.7500 1.0000\n Co Co8 1.0000 0.0000 0.2500 0.2500 1.0000\n Hg Hg1 1.0000 0.5744 0.5000 0.0000 1.0000\n Hg Hg2 1.0000 0.8788 0.5000 0.5000 1.0000\n Hg Hg3 1.0000 0.1212 0.0000 0.0000 1.0000\n Hg Hg4 1.0000 0.4256 0.0000 0.5000 1.0000\n O O1 1.0000 0.8452 0.7488 0.4616 1.0000\n O O2 1.0000 0.6672 0.7488 0.3391 1.0000\n O O3 1.0000 0.6672 0.2512 0.3391 1.0000\n O O4 1.0000 0.6672 0.2512 0.6609 1.0000\n O O5 1.0000 0.2745 0.0000 0.4017 1.0000\n O O6 1.0000 0.8440 0.0000 0.1632 1.0000\n O O7 1.0000 0.2637 0.5000 0.4095 1.0000\n O O8 1.0000 0.8247 0.5000 0.1671 1.0000\n O O9 1.0000 0.1753 0.0000 0.3329 1.0000\n O O10 1.0000 0.8191 0.0000 0.6693 1.0000\n O O11 1.0000 0.1560 0.5000 0.3368 1.0000\n O O12 1.0000 0.8083 0.5000 0.6771 1.0000\n O O13 1.0000 0.2376 0.7512 0.6172 1.0000\n O O14 1.0000 0.3328 0.7512 0.1609 1.0000\n O O15 1.0000 0.3328 0.2488 0.8391 1.0000\n O O16 1.0000 0.3328 0.2488 0.1609 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "54215c30-b5f1-4eb1-ae7d-9e4664f877d8", "mp_id": "mp-771674", "action_prompt": "Rotate all surrounding atoms within 3.2775 angstrom of the center atom at index 1 by 149.3105 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_MgCr3(SO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr3(SO4)6\n_chemical_formula_sum 'Mg1 Cr3 S6 O24'\n_cell_volume 444.7486\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6417 0.6417 0.6417 1\n Cr Cr1 1 0.8492 0.8492 0.8492 1\n Cr Cr2 1 0.3558 0.3558 0.3558 1\n Cr Cr3 1 0.1503 0.1503 0.1503 1\n S S4 1 0.5396 0.9606 0.2458 1\n S S5 1 0.7467 0.4612 0.0443 1\n S S6 1 0.0443 0.7467 0.4612 1\n S S7 1 0.9606 0.2458 0.5396 1\n S S8 1 0.2458 0.5396 0.9606 1\n S S9 1 0.4612 0.0443 0.7467 1\n O O10 1 0.6705 0.9934 0.0384 1\n O O11 1 0.3428 0.9819 0.2778 1\n O O12 1 0.7200 0.6510 0.0284 1\n O O13 1 0.0228 0.9546 0.3242 1\n O O14 1 0.2951 0.5107 0.1118 1\n O O15 1 0.6193 0.7658 0.3745 1\n O O16 1 0.9546 0.3242 0.0228 1\n O O17 1 0.2430 0.6162 0.3784 1\n O O18 1 0.8930 0.7063 0.4848 1\n O O19 1 0.4848 0.8930 0.7063 1\n O O20 1 0.6162 0.3784 0.2430 1\n O O21 1 0.0284 0.7200 0.6510 1\n O O22 1 0.9819 0.2778 0.3428 1\n O O23 1 0.3745 0.6193 0.7658 1\n O O24 1 0.5107 0.1118 0.2951 1\n O O25 1 0.1118 0.2951 0.5107 1\n O O26 1 0.7658 0.3745 0.6193 1\n O O27 1 0.0384 0.6705 0.9934 1\n O O28 1 0.3784 0.2430 0.6162 1\n O O29 1 0.7063 0.4848 0.8930 1\n O O30 1 0.9934 0.0384 0.6705 1\n O O31 1 0.2778 0.3428 0.9819 1\n O O32 1 0.6510 0.0284 0.7200 1\n O O33 1 0.3242 0.0228 0.9546 1\n", "output": "data_image0\n_chemical_formula_structural MgCr3S6O24\n_chemical_formula_sum \"Mg1 Cr3 S6 O24\"\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6417 0.6417 0.6417 1.0000\n Cr Cr1 1.0000 0.8492 0.8492 0.8492 1.0000\n Cr Cr2 1.0000 0.3558 0.3558 0.3558 1.0000\n Cr Cr3 1.0000 0.1503 0.1503 0.1503 1.0000\n S S1 1.0000 0.5396 0.9606 0.2458 1.0000\n S S2 1.0000 0.4213 0.6992 0.1711 1.0000\n S S3 1.0000 0.4770 0.1696 0.0505 1.0000\n S S4 1.0000 0.9606 0.2458 0.5396 1.0000\n S S5 1.0000 0.2458 0.5396 0.9606 1.0000\n S S6 1.0000 0.6533 0.7555 0.4770 1.0000\n O O1 1.0000 0.7880 0.1403 0.4661 1.0000\n O O2 1.0000 0.3428 0.9819 0.2778 1.0000\n O O3 1.0000 0.5356 0.5073 0.2854 1.0000\n O O4 1.0000 0.0228 0.9546 0.3242 1.0000\n O O5 1.0000 0.2951 0.5107 0.1118 1.0000\n O O6 1.0000 0.6193 0.7658 0.3745 1.0000\n O O7 1.0000 0.9546 0.3242 0.0228 1.0000\n O O8 1.0000 0.2430 0.6163 0.3784 1.0000\n O O9 1.0000 0.8930 0.7063 0.4848 1.0000\n O O10 1.0000 0.4848 0.8930 0.7063 1.0000\n O O11 1.0000 0.6162 0.3784 0.2430 1.0000\n O O12 1.0000 0.6737 0.0940 0.9100 1.0000\n O O13 1.0000 0.9819 0.2778 0.3428 1.0000\n O O14 1.0000 0.3745 0.6193 0.7658 1.0000\n O O15 1.0000 0.5107 0.1118 0.2951 1.0000\n O O16 1.0000 0.1118 0.2951 0.5107 1.0000\n O O17 1.0000 0.7658 0.3745 0.6193 1.0000\n O O18 1.0000 0.0659 0.9591 0.6558 1.0000\n O O19 1.0000 0.3784 0.2430 0.6162 1.0000\n O O20 1.0000 0.7063 0.4848 0.8930 1.0000\n O O21 1.0000 0.0860 0.8034 0.5243 1.0000\n O O22 1.0000 0.2778 0.3428 0.9819 1.0000\n O O23 1.0000 0.7966 0.7868 0.4861 1.0000\n O O24 1.0000 0.3242 0.0228 0.9546 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6600358e-1607-4021-ae64-2972b7bacbbb", "mp_id": "mp-772172", "action_prompt": "Rotate all surrounding atoms within 3.4364 angstrom of the center atom at index 20 by 66.7357 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cr(PO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)2\n_chemical_formula_sum 'Cr4 P8 O24'\n_cell_volume 455.4190\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0534 0.9466 0.2500 1\n Cr Cr1 1 -0.0000 0.5000 0.5000 1\n Cr Cr2 1 0.5000 -0.0000 0.0000 1\n Cr Cr3 1 0.9466 0.0534 0.7500 1\n P P4 1 0.6837 0.6872 0.8063 1\n P P5 1 0.2498 0.7276 0.9784 1\n P P6 1 0.6872 0.6837 0.3063 1\n P P7 1 0.2724 0.7502 0.5216 1\n P P8 1 0.7276 0.2498 0.4784 1\n P P9 1 0.3128 0.3163 0.6937 1\n P P10 1 0.7502 0.2724 0.0216 1\n P P11 1 0.3163 0.3128 0.1937 1\n O O12 1 0.7957 0.6542 0.6517 1\n O O13 1 0.2699 0.7983 0.0903 1\n O O14 1 0.4564 0.7011 0.8408 1\n O O15 1 0.8654 0.6884 0.3292 1\n O O16 1 0.0816 0.8441 0.9098 1\n O O17 1 0.7983 0.2699 0.5903 1\n O O18 1 0.2419 0.5023 0.0573 1\n O O19 1 0.1559 0.9184 0.5902 1\n O O20 1 0.4977 0.7581 0.4427 1\n O O21 1 0.6542 0.7957 0.1517 1\n O O22 1 0.2989 0.5436 0.6592 1\n O O23 1 0.3116 0.1346 0.1708 1\n O O24 1 0.6884 0.8654 0.8292 1\n O O25 1 0.7011 0.4564 0.3408 1\n O O26 1 0.3458 0.2043 0.8483 1\n O O27 1 0.5023 0.2419 0.5573 1\n O O28 1 0.8441 0.0816 0.4098 1\n O O29 1 0.7581 0.4977 0.9427 1\n O O30 1 0.2017 0.7301 0.4097 1\n O O31 1 0.9184 0.1559 0.0902 1\n O O32 1 0.1346 0.3116 0.6708 1\n O O33 1 0.5436 0.2989 0.1592 1\n O O34 1 0.7301 0.2017 0.9097 1\n O O35 1 0.2043 0.3458 0.3483 1\n", "output": "data_image0\n_chemical_formula_structural Cr4P8O24\n_chemical_formula_sum \"Cr4 P8 O24\"\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0534 0.9466 0.2500 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr4 1.0000 0.9466 0.0534 0.7500 1.0000\n P P1 1.0000 0.6837 0.6872 0.8063 1.0000\n P P2 1.0000 0.2498 0.7276 0.9784 1.0000\n P P3 1.0000 0.5361 0.6740 0.3063 1.0000\n P P4 1.0000 0.3274 0.9264 0.5216 1.0000\n P P5 1.0000 0.7276 0.2498 0.4784 1.0000\n P P6 1.0000 0.3128 0.3163 0.6937 1.0000\n P P7 1.0000 0.7502 0.2724 0.0216 1.0000\n P P8 1.0000 0.3163 0.3128 0.1937 1.0000\n O O1 1.0000 0.7066 0.2974 0.6517 1.0000\n O O2 1.0000 0.2699 0.7983 0.0903 1.0000\n O O3 1.0000 0.4564 0.7011 0.8408 1.0000\n O O4 1.0000 0.6964 0.4748 0.3292 1.0000\n O O5 1.0000 0.0816 0.8441 0.9098 1.0000\n O O6 1.0000 0.7983 0.2699 0.5903 1.0000\n O O7 1.0000 0.2419 0.5023 0.0573 1.0000\n O O8 1.0000 0.4236 0.9848 0.5902 1.0000\n O O9 1.0000 0.4977 0.7581 0.4427 1.0000\n O O10 1.0000 0.5732 0.8227 0.1517 1.0000\n O O11 1.0000 0.1833 0.8015 0.6592 1.0000\n O O12 1.0000 0.6218 0.1840 0.1708 1.0000\n O O13 1.0000 0.6884 0.8654 0.8292 1.0000\n O O14 1.0000 0.3274 0.6427 0.3408 1.0000\n O O15 1.0000 0.3458 0.2043 0.8483 1.0000\n O O16 1.0000 0.5023 0.2419 0.5573 1.0000\n O O17 1.0000 0.8441 0.0816 0.4098 1.0000\n O O18 1.0000 0.7581 0.4977 0.9427 1.0000\n O O19 1.0000 0.2125 0.0858 0.4097 1.0000\n O O20 1.0000 0.9184 0.1559 0.0902 1.0000\n O O21 1.0000 0.1346 0.3116 0.6708 1.0000\n O O22 1.0000 0.5436 0.2989 0.1592 1.0000\n O O23 1.0000 0.7301 0.2017 0.9097 1.0000\n O O24 1.0000 0.2043 0.3458 0.3483 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "780d4996-0e33-4cc7-a3fa-aeec4a6a0e9d", "mp_id": "mp-772550", "action_prompt": "Rotate all surrounding atoms within 3.0198 angstrom of the center atom at index 7 by 271.7614 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrO3\n_chemical_formula_sum 'Cr4 O12'\n_cell_volume 257.1743\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.7964 0.6174 0.7701 1\n Cr Cr1 1 0.6174 0.7964 0.2701 1\n Cr Cr2 1 0.3826 0.2036 0.7299 1\n Cr Cr3 1 0.2036 0.3826 0.2299 1\n O O4 1 0.9697 0.7764 0.6672 1\n O O5 1 0.8971 0.3958 0.8130 1\n O O6 1 0.7764 0.9697 0.1672 1\n O O7 1 0.6493 0.6430 0.5548 1\n O O8 1 0.6042 0.1029 0.6870 1\n O O9 1 0.6430 0.6493 0.0548 1\n O O10 1 0.3570 0.3507 0.9452 1\n O O11 1 0.3958 0.8971 0.3130 1\n O O12 1 0.3507 0.3570 0.4452 1\n O O13 1 0.2236 0.0303 0.8328 1\n O O14 1 0.1029 0.6042 0.1870 1\n O O15 1 0.0303 0.2236 0.3328 1\n", "output": "data_image0\n_chemical_formula_structural Cr4O12\n_chemical_formula_sum \"Cr4 O12\"\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.8529 0.4651 0.5844 1.0000\n Cr Cr2 1.0000 0.5234 0.8513 0.6648 1.0000\n Cr Cr3 1.0000 0.3826 0.2036 0.7299 1.0000\n Cr Cr4 1.0000 0.2036 0.3826 0.2299 1.0000\n O O1 1.0000 0.9757 0.5172 0.7534 1.0000\n O O2 1.0000 0.9996 0.4784 0.3201 1.0000\n O O3 1.0000 0.6295 0.9001 0.8518 1.0000\n O O4 1.0000 0.6493 0.6430 0.5548 1.0000\n O O5 1.0000 0.6042 0.1029 0.6870 1.0000\n O O6 1.0000 0.5202 0.0679 0.4197 1.0000\n O O7 1.0000 0.3570 0.3507 0.9452 1.0000\n O O8 1.0000 0.2961 0.7921 0.8028 1.0000\n O O9 1.0000 0.3507 0.3570 0.4452 1.0000\n O O10 1.0000 0.2236 0.0303 0.8328 1.0000\n O O11 1.0000 0.1029 0.6042 0.1870 1.0000\n O O12 1.0000 0.0303 0.2236 0.3328 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5b0be2d5-5325-4755-a17d-b69dc4d5d3d6", "mp_id": "mp-772610", "action_prompt": "Rotate all surrounding atoms within 3.3604 angstrom of the center atom at index 23 by 235.1320 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ho2(SeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2(SeO4)3\n_chemical_formula_sum 'Ho4 Se6 O24'\n_cell_volume 441.7246\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7081 0.9576 0.5945 1\n Ho Ho1 1 0.9576 0.7081 0.0945 1\n Ho Ho2 1 0.0424 0.2919 0.9055 1\n Ho Ho3 1 0.2919 0.0424 0.4055 1\n Se Se4 1 0.5284 0.7860 0.9245 1\n Se Se5 1 0.7860 0.5284 0.4245 1\n Se Se6 1 0.1198 0.8802 0.7500 1\n Se Se7 1 0.8802 0.1198 0.2500 1\n Se Se8 1 0.2140 0.4716 0.5755 1\n Se Se9 1 0.4716 0.2140 0.0755 1\n O O10 1 0.5870 0.9721 0.7894 1\n O O11 1 0.8738 0.7864 0.7117 1\n O O12 1 0.0798 0.6789 0.8775 1\n O O13 1 0.7674 0.3371 0.5436 1\n O O14 1 0.7894 0.8886 0.9578 1\n O O15 1 0.4699 0.5760 0.6055 1\n O O16 1 0.9721 0.5870 0.2894 1\n O O17 1 0.4240 0.5301 0.8945 1\n O O18 1 0.1114 0.2106 0.5422 1\n O O19 1 0.6629 0.2326 0.9564 1\n O O20 1 0.3211 0.9202 0.6225 1\n O O21 1 0.7864 0.8738 0.2117 1\n O O22 1 0.2136 0.1262 0.7883 1\n O O23 1 0.6789 0.0798 0.3775 1\n O O24 1 0.3371 0.7674 0.0436 1\n O O25 1 0.8886 0.7894 0.4578 1\n O O26 1 0.5760 0.4699 0.1055 1\n O O27 1 0.0279 0.4130 0.7106 1\n O O28 1 0.5301 0.4240 0.3945 1\n O O29 1 0.2106 0.1114 0.0422 1\n O O30 1 0.2326 0.6629 0.4564 1\n O O31 1 0.9202 0.3211 0.1225 1\n O O32 1 0.1262 0.2136 0.2883 1\n O O33 1 0.4130 0.0279 0.2106 1\n", "output": "data_image0\n_chemical_formula_structural Ho4Se6O24\n_chemical_formula_sum \"Ho4 Se6 O24\"\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.5683 0.0468 0.4151 1.0000\n Ho Ho2 1.0000 0.9576 0.7081 0.0945 1.0000\n Ho Ho3 1.0000 0.0424 0.2919 0.9055 1.0000\n Ho Ho4 1.0000 0.8261 0.9707 0.5496 1.0000\n Se Se1 1.0000 0.5284 0.7860 0.9245 1.0000\n Se Se2 1.0000 0.9945 0.5434 0.3944 1.0000\n Se Se3 1.0000 0.1198 0.8802 0.7500 1.0000\n Se Se4 1.0000 0.4200 0.0585 0.3733 1.0000\n Se Se5 1.0000 0.2140 0.4716 0.5755 1.0000\n Se Se6 1.0000 0.4716 0.2140 0.0755 1.0000\n O O1 1.0000 0.5870 0.9721 0.7894 1.0000\n O O2 1.0000 0.8738 0.7864 0.7117 1.0000\n O O3 1.0000 0.0798 0.6789 0.8775 1.0000\n O O4 1.0000 0.0911 0.4711 0.2740 1.0000\n O O5 1.0000 0.7894 0.8886 0.9578 1.0000\n O O6 1.0000 0.4699 0.5760 0.6055 1.0000\n O O7 1.0000 0.7385 0.5281 0.4079 1.0000\n O O8 1.0000 0.4240 0.5301 0.8945 1.0000\n O O9 1.0000 0.1114 0.2106 0.5422 1.0000\n O O10 1.0000 0.6629 0.2326 0.9564 1.0000\n O O11 1.0000 0.7155 0.9377 0.5873 1.0000\n O O12 1.0000 0.8343 0.6671 0.6275 1.0000\n O O13 1.0000 0.2136 0.1262 0.7883 1.0000\n O O14 1.0000 0.6789 0.0798 0.3775 1.0000\n O O15 1.0000 0.3371 0.7674 0.0436 1.0000\n O O16 1.0000 0.1757 0.8285 0.3791 1.0000\n O O17 1.0000 0.5760 0.4699 0.1055 1.0000\n O O18 1.0000 0.0279 0.4130 0.7106 1.0000\n O O19 1.0000 0.9606 0.3596 0.5240 1.0000\n O O20 1.0000 0.2106 0.1114 0.0422 1.0000\n O O21 1.0000 0.3033 0.5464 0.6908 1.0000\n O O22 1.0000 0.3083 0.1380 0.4909 1.0000\n O O23 1.0000 0.7787 0.9794 0.7596 1.0000\n O O24 1.0000 0.4437 0.8233 0.6222 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "005e0d67-c307-4b9e-a453-8c3275c9c73f", "mp_id": "mp-772749", "action_prompt": "Rotate all surrounding atoms within 3.6617 angstrom of the center atom at index 21 by 284.0752 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ti17(NO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti17(NO4)6\n_chemical_formula_sum 'Ti17 N6 O24'\n_cell_volume 556.5367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7130 0.4977 0.6731 1\n Ti Ti1 1 0.9484 0.1702 0.8223 1\n Ti Ti2 1 0.8298 0.0516 0.1777 1\n Ti Ti3 1 0.7823 0.8890 0.5003 1\n Ti Ti4 1 0.5023 0.2870 0.3269 1\n Ti Ti5 1 0.5539 0.4461 0.0000 1\n Ti Ti6 1 0.3879 0.1714 0.6726 1\n Ti Ti7 1 0.8286 0.6121 0.3274 1\n Ti Ti8 1 0.1633 0.3857 0.1754 1\n Ti Ti9 1 0.1110 0.2177 0.4997 1\n Ti Ti10 1 0.8842 0.7794 0.0010 1\n Ti Ti11 1 0.2206 0.1158 0.9990 1\n Ti Ti12 1 0.6143 0.8367 0.8246 1\n Ti Ti13 1 0.0543 0.8238 0.6824 1\n Ti Ti14 1 0.4918 0.7132 0.1929 1\n Ti Ti15 1 0.1762 0.9457 0.3176 1\n Ti Ti16 1 0.2868 0.5082 0.8071 1\n N N17 1 0.9808 0.0192 0.0000 1\n N N18 1 0.3499 0.2908 0.4998 1\n N N19 1 0.3153 0.3551 0.9991 1\n N N20 1 0.7092 0.6501 0.5002 1\n N N21 1 0.0201 0.9799 0.5000 1\n N N22 1 0.6449 0.6847 0.0009 1\n O O23 1 0.9192 0.3241 0.6320 1\n O O24 1 0.6397 0.4937 0.2996 1\n O O25 1 0.5063 0.3603 0.7004 1\n O O26 1 0.9555 0.8388 0.3124 1\n O O27 1 0.6759 0.0808 0.3680 1\n O O28 1 0.6553 0.2503 0.1296 1\n O O29 1 0.7497 0.3447 0.8704 1\n O O30 1 0.5875 0.9926 0.6312 1\n O O31 1 0.8305 0.7138 0.6877 1\n O O32 1 0.2862 0.1695 0.3123 1\n O O33 1 0.7079 0.8325 0.1878 1\n O O34 1 0.8267 0.9598 0.8188 1\n O O35 1 0.0074 0.4125 0.3688 1\n O O36 1 0.1612 0.0445 0.6876 1\n O O37 1 0.9949 0.5912 0.1304 1\n O O38 1 0.4088 0.0051 0.8696 1\n O O39 1 0.1675 0.2921 0.8122 1\n O O40 1 0.3400 0.7530 0.3593 1\n O O41 1 0.2470 0.6600 0.6407 1\n O O42 1 0.3246 0.9244 0.1279 1\n O O43 1 0.0402 0.1733 0.1812 1\n O O44 1 0.5013 0.6236 0.8128 1\n O O45 1 0.3764 0.4987 0.1872 1\n O O46 1 0.0756 0.6754 0.8721 1\n", "output": "data_image0\n_chemical_formula_structural Ti17N6O24\n_chemical_formula_sum \"Ti17 N6 O24\"\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7130 0.4977 0.6731 1.0000\n Ti Ti2 1.0000 0.9484 0.1702 0.8223 1.0000\n Ti Ti3 1.0000 0.8298 0.0516 0.1777 1.0000\n Ti Ti4 1.0000 0.3979 0.0695 0.9584 1.0000\n Ti Ti5 1.0000 0.5023 0.2870 0.3269 1.0000\n Ti Ti6 1.0000 0.5539 0.4461 0.0000 1.0000\n Ti Ti7 1.0000 0.3879 0.1714 0.6726 1.0000\n Ti Ti8 1.0000 0.8286 0.6121 0.3274 1.0000\n Ti Ti9 1.0000 0.1633 0.3857 0.1754 1.0000\n Ti Ti10 1.0000 0.1301 0.2085 0.5274 1.0000\n Ti Ti11 1.0000 0.8842 0.7794 0.0010 1.0000\n Ti Ti12 1.0000 0.2206 0.1158 0.9990 1.0000\n Ti Ti13 1.0000 0.6143 0.8367 0.8246 1.0000\n Ti Ti14 1.0000 0.2963 0.8888 0.4872 1.0000\n Ti Ti15 1.0000 0.4918 0.7132 0.1929 1.0000\n Ti Ti16 1.0000 0.8527 0.9189 0.3981 1.0000\n Ti Ti17 1.0000 0.2868 0.5082 0.8071 1.0000\n N N1 1.0000 0.9808 0.0192 0.0000 1.0000\n N N2 1.0000 0.3499 0.2908 0.4998 1.0000\n N N3 1.0000 0.3153 0.3551 0.9991 1.0000\n N N4 1.0000 0.7092 0.6501 0.5002 1.0000\n N N5 1.0000 0.0201 0.9799 0.5000 1.0000\n N N6 1.0000 0.6449 0.6847 0.0009 1.0000\n O O1 1.0000 0.6911 0.5603 0.9231 1.0000\n O O2 1.0000 0.6397 0.4937 0.2996 1.0000\n O O3 1.0000 0.5063 0.3603 0.7004 1.0000\n O O4 1.0000 0.2328 0.9941 0.8463 1.0000\n O O5 1.0000 0.2383 0.1568 0.1397 1.0000\n O O6 1.0000 0.6553 0.2503 0.1296 1.0000\n O O7 1.0000 0.7497 0.3447 0.8704 1.0000\n O O8 1.0000 0.4710 0.1756 0.0819 1.0000\n O O9 1.0000 0.6893 0.9638 0.9375 1.0000\n O O10 1.0000 0.9664 0.1357 0.4136 1.0000\n O O11 1.0000 0.7079 0.8325 0.1878 1.0000\n O O12 1.0000 0.8429 0.2643 0.9050 1.0000\n O O13 1.0000 0.8864 0.3409 0.5838 1.0000\n O O14 1.0000 0.4229 0.1054 0.5049 1.0000\n O O15 1.0000 0.9949 0.5912 0.1304 1.0000\n O O16 1.0000 0.4088 0.0051 0.8696 1.0000\n O O17 1.0000 0.1675 0.2921 0.8122 1.0000\n O O18 1.0000 0.0052 0.7724 0.3013 1.0000\n O O19 1.0000 0.3477 0.7504 0.3692 1.0000\n O O20 1.0000 0.3246 0.9244 0.1279 1.0000\n O O21 1.0000 0.6700 0.0349 0.5967 1.0000\n O O22 1.0000 0.5013 0.6236 0.8128 1.0000\n O O23 1.0000 0.3764 0.4987 0.1872 1.0000\n O O24 1.0000 0.0756 0.6754 0.8721 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2a3eb025-6bfa-4fc0-be32-adb4c9316b65", "mp_id": "mp-772763", "action_prompt": "Rotate all surrounding atoms within 3.7824 angstrom of the center atom at index 7 by 231.9563 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_K2ScPCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ScPCO7\n_chemical_formula_sum 'K4 Sc2 P2 C2 O14'\n_cell_volume 386.8842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4833 0.2473 0.7662 1\n K K1 1 0.0167 0.2473 0.7662 1\n K K2 1 0.5167 0.7527 0.2338 1\n K K3 1 0.9833 0.7527 0.2338 1\n Sc Sc4 1 0.7500 0.7758 0.6391 1\n Sc Sc5 1 0.2500 0.2242 0.3609 1\n P P6 1 0.2500 0.7178 0.5668 1\n P P7 1 0.7500 0.2822 0.4331 1\n C C8 1 0.7500 0.7297 0.9031 1\n C C9 1 0.2500 0.2703 0.0969 1\n O O10 1 0.2500 0.2970 0.9698 1\n O O11 1 0.7500 0.9351 0.8395 1\n O O12 1 0.7500 0.5524 0.8170 1\n O O13 1 0.0642 0.7625 0.6512 1\n O O14 1 0.4358 0.7625 0.6512 1\n O O15 1 0.7500 0.1181 0.5627 1\n O O16 1 0.2500 0.4566 0.5204 1\n O O17 1 0.7500 0.5434 0.4796 1\n O O18 1 0.2500 0.8819 0.4373 1\n O O19 1 0.5642 0.2375 0.3488 1\n O O20 1 0.9358 0.2375 0.3488 1\n O O21 1 0.2500 0.4476 0.1830 1\n O O22 1 0.2500 0.0649 0.1605 1\n O O23 1 0.7500 0.7030 0.0302 1\n", "output": "data_image0\n_chemical_formula_structural K4Sc2P2C2O14\n_chemical_formula_sum \"K4 Sc2 P2 C2 O14\"\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4833 0.8557 0.2163 1.0000\n K K2 1.0000 0.0167 0.8557 0.2163 1.0000\n K K3 1.0000 0.5167 0.2543 0.7701 1.0000\n K K4 1.0000 0.9833 0.2543 0.7701 1.0000\n Sc Sc1 1.0000 0.7500 0.6941 0.5365 1.0000\n Sc Sc2 1.0000 0.2500 0.4160 0.4500 1.0000\n P P1 1.0000 0.2500 0.7178 0.5668 1.0000\n P P2 1.0000 0.7500 0.2822 0.4332 1.0000\n C C1 1.0000 0.7500 0.7297 0.9031 1.0000\n C C2 1.0000 0.2500 0.2703 0.0969 1.0000\n O O1 1.0000 0.2500 0.2970 0.9698 1.0000\n O O2 1.0000 0.7500 0.9351 0.8395 1.0000\n O O3 1.0000 0.7500 0.5524 0.8170 1.0000\n O O4 1.0000 0.0642 0.7625 0.6512 1.0000\n O O5 1.0000 0.4358 0.7625 0.6512 1.0000\n O O6 1.0000 0.7500 0.2111 0.2794 1.0000\n O O7 1.0000 0.2500 0.0549 0.4609 1.0000\n O O8 1.0000 0.7500 0.0552 0.5255 1.0000\n O O9 1.0000 0.2500 0.8819 0.4373 1.0000\n O O10 1.0000 0.5642 0.4239 0.4634 1.0000\n O O11 1.0000 0.9358 0.4239 0.4634 1.0000\n O O12 1.0000 0.2500 0.4476 0.1830 1.0000\n O O13 1.0000 0.2500 0.0649 0.1605 1.0000\n O O14 1.0000 0.7500 0.7030 0.0302 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8e634388-1648-43cd-9e30-975d2772178d", "mp_id": "mp-772999", "action_prompt": "Rotate all surrounding atoms within 3.7139 angstrom of the center atom at index 1 by 239.4724 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na2SiBiBO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SiBiBO7\n_chemical_formula_sum 'Na4 Si2 Bi2 B2 O14'\n_cell_volume 353.6975\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9993 0.7655 0.7905 1\n Na Na1 1 0.5007 0.7655 0.7905 1\n Na Na2 1 0.4993 0.2345 0.2095 1\n Na Na3 1 0.0007 0.2345 0.2095 1\n Si Si4 1 0.7500 0.2825 0.5730 1\n Si Si5 1 0.2500 0.7175 0.4270 1\n Bi Bi6 1 0.2500 0.2201 0.6538 1\n Bi Bi7 1 0.7500 0.7799 0.3462 1\n B B8 1 0.2500 0.2716 0.9309 1\n B B9 1 0.7500 0.7284 0.0691 1\n O O10 1 0.7500 0.6973 0.9307 1\n O O11 1 0.2500 0.0424 0.8589 1\n O O12 1 0.2500 0.4725 0.8269 1\n O O13 1 0.9381 0.1977 0.6671 1\n O O14 1 0.5619 0.1977 0.6671 1\n O O15 1 0.2500 0.8408 0.5865 1\n O O16 1 0.7500 0.5884 0.5484 1\n O O17 1 0.2500 0.4116 0.4516 1\n O O18 1 0.7500 0.1592 0.4135 1\n O O19 1 0.4381 0.8023 0.3329 1\n O O20 1 0.0619 0.8023 0.3329 1\n O O21 1 0.7500 0.5275 0.1731 1\n O O22 1 0.7500 0.9576 0.1411 1\n O O23 1 0.2500 0.3027 0.0693 1\n", "output": "data_image0\n_chemical_formula_structural Na4Si2Bi2B2O14\n_chemical_formula_sum \"Na4 Si2 Bi2 B2 O14\"\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9993 0.7655 0.7905 1.0000\n Na Na2 1.0000 0.5007 0.7655 0.7905 1.0000\n Na Na3 1.0000 0.4993 0.2345 0.2095 1.0000\n Na Na4 1.0000 0.0007 0.2345 0.2095 1.0000\n Si Si1 1.0000 0.7500 0.2825 0.5730 1.0000\n Si Si2 1.0000 0.2500 0.7175 0.4270 1.0000\n Bi Bi1 1.0000 0.2500 0.8312 0.1333 1.0000\n Bi Bi2 1.0000 0.7500 0.7799 0.3462 1.0000\n B B1 1.0000 0.2500 0.2190 0.9631 1.0000\n B B2 1.0000 0.7500 0.7079 0.1854 1.0000\n O O1 1.0000 0.7500 0.0083 0.7513 1.0000\n O O2 1.0000 0.2500 0.2249 0.1147 1.0000\n O O3 1.0000 0.2500 0.9646 0.9174 1.0000\n O O4 1.0000 0.9381 0.1977 0.6671 1.0000\n O O5 1.0000 0.5619 0.8620 0.1375 1.0000\n O O6 1.0000 0.2500 0.4241 0.8595 1.0000\n O O7 1.0000 0.7500 0.4919 0.0050 1.0000\n O O8 1.0000 0.2500 0.4116 0.4516 1.0000\n O O9 1.0000 0.7500 0.1592 0.4135 1.0000\n O O10 1.0000 0.4381 0.8023 0.3329 1.0000\n O O11 1.0000 0.0619 0.8023 0.3329 1.0000\n O O12 1.0000 0.7500 0.5275 0.1731 1.0000\n O O13 1.0000 0.7500 0.9576 0.1411 1.0000\n O O14 1.0000 0.2500 0.3027 0.0693 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3426140f-f389-487d-aa7c-2d331453bf89", "mp_id": "mp-773070", "action_prompt": "Rotate all surrounding atoms within 3.1271 angstrom of the center atom at index 7 by 111.3167 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KNb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb2O5\n_chemical_formula_sum 'K6 Nb12 O30'\n_cell_volume 690.4015\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2444 0.5202 0.0013 1\n K K1 1 0.4140 0.5134 0.3266 1\n K K2 1 0.5860 0.5134 0.8266 1\n K K3 1 0.7556 0.5202 0.5013 1\n K K4 1 0.9294 0.5070 0.1711 1\n K K5 1 0.0706 0.5070 0.6711 1\n Nb Nb6 1 0.2388 0.0012 0.4870 1\n Nb Nb7 1 0.3213 0.0329 0.7952 1\n Nb Nb8 1 0.3720 0.3917 0.6318 1\n Nb Nb9 1 0.4474 0.0131 0.0727 1\n Nb Nb10 1 0.5526 0.0131 0.5727 1\n Nb Nb11 1 0.6280 0.3917 0.1318 1\n Nb Nb12 1 0.6787 0.0329 0.2952 1\n Nb Nb13 1 0.7612 0.0012 0.9870 1\n Nb Nb14 1 0.8347 0.9870 0.7063 1\n Nb Nb15 1 0.9575 0.9879 0.4209 1\n Nb Nb16 1 0.0425 0.9879 0.9209 1\n Nb Nb17 1 0.1653 0.9870 0.2063 1\n O O18 1 0.2623 0.5352 0.5099 1\n O O19 1 0.2518 0.0518 0.6500 1\n O O20 1 0.3183 0.0328 0.1415 1\n O O21 1 0.3290 0.5482 0.7821 1\n O O22 1 0.3914 0.0269 0.9340 1\n O O23 1 0.4006 0.0653 0.5091 1\n O O24 1 0.4633 0.0358 0.7115 1\n O O25 1 0.4716 0.5324 0.0772 1\n O O26 1 0.5284 0.5324 0.5772 1\n O O27 1 0.5367 0.0358 0.2115 1\n O O28 1 0.5994 0.0653 0.0091 1\n O O29 1 0.6086 0.0269 0.4340 1\n O O30 1 0.6710 0.5482 0.2821 1\n O O31 1 0.6817 0.0328 0.6415 1\n O O32 1 0.7482 0.0518 0.1500 1\n O O33 1 0.7377 0.5352 0.0099 1\n O O34 1 0.7479 0.0350 0.8430 1\n O O35 1 0.8197 0.0364 0.3587 1\n O O36 1 0.8267 0.5396 0.7064 1\n O O37 1 0.8928 0.0356 0.5686 1\n O O38 1 0.9052 0.0332 0.0021 1\n O O39 1 0.9626 0.0316 0.7873 1\n O O40 1 0.9569 0.5397 0.4237 1\n O O41 1 0.0431 0.5397 0.9237 1\n O O42 1 0.0374 0.0316 0.2873 1\n O O43 1 0.0948 0.0332 0.5021 1\n O O44 1 0.1072 0.0356 0.0686 1\n O O45 1 0.1733 0.5396 0.2064 1\n O O46 1 0.1803 0.0364 0.8587 1\n O O47 1 0.2521 0.0350 0.3430 1\n", "output": "data_image0\n_chemical_formula_structural K6Nb12O30\n_chemical_formula_sum \"K6 Nb12 O30\"\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2444 0.5202 0.0013 1.0000\n K K2 1.0000 0.4140 0.5134 0.3266 1.0000\n K K3 1.0000 0.5860 0.5134 0.8266 1.0000\n K K4 1.0000 0.7556 0.5202 0.5013 1.0000\n K K5 1.0000 0.9294 0.5070 0.1711 1.0000\n K K6 1.0000 0.0706 0.5070 0.6711 1.0000\n Nb Nb1 1.0000 0.2388 0.0012 0.4870 1.0000\n Nb Nb2 1.0000 0.3213 0.0329 0.7952 1.0000\n Nb Nb3 1.0000 0.3720 0.4321 0.7516 1.0000\n Nb Nb4 1.0000 0.4474 0.0131 0.0727 1.0000\n Nb Nb5 1.0000 0.5526 0.0131 0.5727 1.0000\n Nb Nb6 1.0000 0.6280 0.3917 0.1318 1.0000\n Nb Nb7 1.0000 0.6787 0.0329 0.2952 1.0000\n Nb Nb8 1.0000 0.7612 0.0012 0.9870 1.0000\n Nb Nb9 1.0000 0.8347 0.9870 0.7063 1.0000\n Nb Nb10 1.0000 0.9575 0.9879 0.4209 1.0000\n Nb Nb11 1.0000 0.0425 0.9879 0.9209 1.0000\n Nb Nb12 1.0000 0.1653 0.9870 0.2063 1.0000\n O O1 1.0000 0.2623 0.5352 0.5099 1.0000\n O O2 1.0000 0.2518 0.6016 0.8455 1.0000\n O O3 1.0000 0.3183 0.0328 0.1415 1.0000\n O O4 1.0000 0.3290 0.8185 0.6473 1.0000\n O O5 1.0000 0.3914 0.4411 0.7435 1.0000\n O O6 1.0000 0.4006 0.0653 0.5091 1.0000\n O O7 1.0000 0.4633 0.7870 0.8265 1.0000\n O O8 1.0000 0.4716 0.5324 0.0772 1.0000\n O O9 1.0000 0.5284 0.5324 0.5772 1.0000\n O O10 1.0000 0.5367 0.0358 0.2115 1.0000\n O O11 1.0000 0.5994 0.0653 0.0091 1.0000\n O O12 1.0000 0.6086 0.0269 0.4340 1.0000\n O O13 1.0000 0.6710 0.5482 0.2821 1.0000\n O O14 1.0000 0.6817 0.0328 0.6415 1.0000\n O O15 1.0000 0.7482 0.0518 0.1500 1.0000\n O O16 1.0000 0.7377 0.5352 0.0099 1.0000\n O O17 1.0000 0.7479 0.0350 0.8430 1.0000\n O O18 1.0000 0.8197 0.0364 0.3587 1.0000\n O O19 1.0000 0.8267 0.5396 0.7064 1.0000\n O O20 1.0000 0.8928 0.0356 0.5686 1.0000\n O O21 1.0000 0.9052 0.0332 0.0021 1.0000\n O O22 1.0000 0.9626 0.0316 0.7873 1.0000\n O O23 1.0000 0.9569 0.5397 0.4237 1.0000\n O O24 1.0000 0.0431 0.5397 0.9237 1.0000\n O O25 1.0000 0.0374 0.0316 0.2873 1.0000\n O O26 1.0000 0.0948 0.0332 0.5021 1.0000\n O O27 1.0000 0.1072 0.0356 0.0686 1.0000\n O O28 1.0000 0.1733 0.5396 0.2064 1.0000\n O O29 1.0000 0.1803 0.2177 0.7696 1.0000\n O O30 1.0000 0.2521 0.0350 0.3430 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "63fee6bc-577d-429f-9915-a69694995c1c", "mp_id": "mp-774146", "action_prompt": "Rotate all surrounding atoms within 3.7914 angstrom of the center atom at index 5 by 277.8139 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.1843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0250 0.9729 0.0000 1\n W W1 1 0.9750 0.4729 0.0000 1\n Br Br2 1 0.9958 0.9592 0.7174 1\n Br Br3 1 0.9958 0.9592 0.2826 1\n Br Br4 1 0.0042 0.4592 0.7174 1\n Br Br5 1 0.0042 0.4592 0.2826 1\n O O6 1 0.5073 0.9686 0.0000 1\n O O7 1 0.9981 0.7172 0.0000 1\n O O8 1 0.4927 0.4686 0.0000 1\n O O9 1 0.0019 0.2172 0.0000 1\n", "output": "data_image0\n_chemical_formula_structural W2Br4O4\n_chemical_formula_sum \"W2 Br4 O4\"\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.0250 0.9729 0.0000 1.0000\n W W2 1.0000 0.4978 0.4729 0.8224 1.0000\n Br Br1 1.0000 0.9958 0.9592 0.7174 1.0000\n Br Br2 1.0000 0.9958 0.9592 0.2826 1.0000\n Br Br3 1.0000 0.0042 0.4592 0.7174 1.0000\n Br Br4 1.0000 0.0042 0.4592 0.2826 1.0000\n O O1 1.0000 0.5073 0.9686 0.0000 1.0000\n O O2 1.0000 0.5009 0.7172 0.8124 1.0000\n O O3 1.0000 0.4322 0.4686 0.0320 1.0000\n O O4 1.0000 0.3655 0.2172 0.2452 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1eb1cc33-1930-4a1e-9e66-a92057cead16", "mp_id": "mp-774370", "action_prompt": "Rotate all surrounding atoms within 3.6634 angstrom of the center atom at index 22 by 262.7053 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.3568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2404 0.7414 0.3016 1\n Li Li1 1 0.7414 0.2404 0.3016 1\n Li Li2 1 0.4009 0.9003 0.7164 1\n Li Li3 1 0.9003 0.4009 0.7164 1\n Li Li4 1 0.1075 0.6084 0.9831 1\n Li Li5 1 0.6084 0.1075 0.9831 1\n Mn Mn6 1 0.1800 0.1800 0.0120 1\n Mn Mn7 1 0.6796 0.6796 0.0122 1\n Mn Mn8 1 0.5059 0.5059 0.6290 1\n Mn Mn9 1 0.0063 0.0063 0.6278 1\n Mn Mn10 1 0.3145 0.3145 0.3588 1\n Fe Fe11 1 0.8158 0.8158 0.3603 1\n B B12 1 0.5852 0.0815 0.6658 1\n B B13 1 0.0815 0.5852 0.6658 1\n B B14 1 0.4184 0.9162 0.3335 1\n B B15 1 0.9162 0.4184 0.3335 1\n B B16 1 0.9989 0.9989 0.0002 1\n B B17 1 0.5000 0.5000 0.0000 1\n O O18 1 0.4613 0.4613 0.1934 1\n O O19 1 0.9581 0.9581 0.1946 1\n O O20 1 0.0363 0.5444 0.5579 1\n O O21 1 0.5444 0.0363 0.5579 1\n O O22 1 0.0958 0.0958 0.8871 1\n O O23 1 0.5968 0.5968 0.8843 1\n O O24 1 0.6800 0.1803 0.5801 1\n O O25 1 0.1803 0.6800 0.5801 1\n O O26 1 0.0296 0.5296 0.8592 1\n O O27 1 0.5296 0.0296 0.8592 1\n O O28 1 0.3752 0.8762 0.2224 1\n O O29 1 0.8762 0.3752 0.2224 1\n O O30 1 0.4420 0.4420 0.9224 1\n O O31 1 0.9420 0.9420 0.9205 1\n O O32 1 0.5165 0.0118 0.2517 1\n O O33 1 0.0118 0.5165 0.2517 1\n O O34 1 0.3616 0.8612 0.5271 1\n O O35 1 0.8612 0.3616 0.5271 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O18\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O18\"\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3029 0.6892 0.5105 1.0000\n Li Li2 1.0000 0.6973 0.2279 0.3516 1.0000\n Li Li3 1.0000 0.5369 0.1053 0.8961 1.0000\n Li Li4 1.0000 0.9301 0.6454 0.7377 1.0000\n Li Li5 1.0000 0.1075 0.6084 0.9831 1.0000\n Li Li6 1.0000 0.6084 0.1075 0.9831 1.0000\n Mn Mn1 1.0000 0.4228 0.8619 0.2850 1.0000\n Mn Mn2 1.0000 0.6796 0.6796 0.0122 1.0000\n Mn Mn3 1.0000 0.5059 0.5059 0.6290 1.0000\n Mn Mn4 1.0000 0.9455 0.8510 0.2492 1.0000\n Mn Mn5 1.0000 0.3145 0.3145 0.3588 1.0000\n Fe Fe1 1.0000 0.8158 0.8158 0.3603 1.0000\n B B1 1.0000 0.5852 0.0815 0.6658 1.0000\n B B2 1.0000 0.0815 0.5852 0.6658 1.0000\n B B3 1.0000 0.4184 0.9162 0.3335 1.0000\n B B4 1.0000 0.9162 0.4184 0.3335 1.0000\n B B5 1.0000 0.0627 0.1122 0.5467 1.0000\n B B6 1.0000 0.2767 0.3474 0.6107 1.0000\n O O1 1.0000 0.4613 0.4613 0.1934 1.0000\n O O2 1.0000 0.2217 0.1303 0.5055 1.0000\n O O3 1.0000 0.5727 0.4914 0.7701 1.0000\n O O4 1.0000 0.9727 0.0236 0.6089 1.0000\n O O5 1.0000 0.0958 0.0958 0.8871 1.0000\n O O6 1.0000 0.8788 0.8625 0.8208 1.0000\n O O7 1.0000 0.6800 0.1803 0.5801 1.0000\n O O8 1.0000 0.1803 0.6800 0.5801 1.0000\n O O9 1.0000 0.7998 0.5961 0.5930 1.0000\n O O10 1.0000 0.1935 0.1358 0.4344 1.0000\n O O11 1.0000 0.1874 0.8630 0.2753 1.0000\n O O12 1.0000 0.5818 0.4017 0.1164 1.0000\n O O13 1.0000 0.4420 0.4420 0.9224 1.0000\n O O14 1.0000 0.7570 0.4068 0.0608 1.0000\n O O15 1.0000 0.5165 0.0118 0.2517 1.0000\n O O16 1.0000 0.0118 0.5165 0.2517 1.0000\n O O17 1.0000 0.4159 0.9668 0.1046 1.0000\n O O18 1.0000 0.8092 0.5068 0.9461 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "6e8d1794-e617-4f77-8c26-f001a39ed7b2", "mp_id": "mp-774459", "action_prompt": "Rotate all surrounding atoms within 2.5410 angstrom of the center atom at index 23 by 189.1771 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8Ti16CuS32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Ti16CuS32\n_chemical_formula_sum 'Li8 Ti16 Cu1 S32'\n_cell_volume 992.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2439 0.1192 0.8632 1\n Li Li1 1 0.4993 0.5000 0.5004 1\n Li Li2 1 0.9986 0.2512 0.7497 1\n Li Li3 1 0.2520 0.6281 0.3761 1\n Li Li4 1 0.7500 0.3751 0.6248 1\n Li Li5 1 0.9988 0.7514 0.2502 1\n Li Li6 1 0.7463 0.8732 0.1235 1\n Li Li7 1 0.9995 0.2479 0.2503 1\n Ti Ti8 1 0.2565 0.6304 0.8745 1\n Ti Ti9 1 0.2497 0.8748 0.6249 1\n Ti Ti10 1 0.7483 0.6266 0.8747 1\n Ti Ti11 1 0.0021 0.4998 0.0040 1\n Ti Ti12 1 0.4993 0.7482 0.7474 1\n Ti Ti13 1 0.7444 0.1180 0.8746 1\n Ti Ti14 1 0.7503 0.8751 0.6249 1\n Ti Ti15 1 0.2496 0.3747 0.6249 1\n Ti Ti16 1 0.0012 0.0021 0.5011 1\n Ti Ti17 1 0.7517 0.6274 0.3763 1\n Ti Ti18 1 0.2521 0.1236 0.3761 1\n Ti Ti19 1 0.2485 0.8668 0.1247 1\n Ti Ti20 1 0.7477 0.1239 0.3762 1\n Ti Ti21 1 0.2483 0.3813 0.1247 1\n Ti Ti22 1 0.4988 0.2504 0.2489 1\n Ti Ti23 1 0.7551 0.3774 0.1251 1\n Cu Cu24 1 0.3142 0.1583 0.9733 1\n S S25 1 0.1180 0.8006 0.9369 1\n S S26 1 0.1181 0.3182 0.9365 1\n S S27 1 0.6228 0.8109 0.9340 1\n S S28 1 0.3819 0.9305 0.8121 1\n S S29 1 0.8637 0.9307 0.8121 1\n S S30 1 0.3816 0.4485 0.8121 1\n S S31 1 0.6360 0.3188 0.9370 1\n S S32 1 0.1323 0.5679 0.6867 1\n S S33 1 0.6194 0.5669 0.6863 1\n S S34 1 0.1183 0.8173 0.4371 1\n S S35 1 0.3769 0.6891 0.5657 1\n S S36 1 0.8784 0.4386 0.8167 1\n S S37 1 0.1230 0.0611 0.6843 1\n S S38 1 0.3669 0.1817 0.5631 1\n S S39 1 0.8815 0.6967 0.5631 1\n S S40 1 0.3817 0.9472 0.3131 1\n S S41 1 0.6186 0.0542 0.6866 1\n S S42 1 0.1185 0.3031 0.4370 1\n S S43 1 0.6334 0.8180 0.4375 1\n S S44 1 0.8764 0.9385 0.3157 1\n S S45 1 0.6239 0.3123 0.4349 1\n S S46 1 0.8809 0.1825 0.5634 1\n S S47 1 0.3810 0.4330 0.3136 1\n S S48 1 0.1255 0.5631 0.1863 1\n S S49 1 0.3670 0.6831 0.0629 1\n S S50 1 0.8674 0.4330 0.3134 1\n S S51 1 0.6197 0.5542 0.1870 1\n S S52 1 0.1318 0.0662 0.1866 1\n S S53 1 0.6200 0.0661 0.1868 1\n S S54 1 0.3787 0.1887 0.0687 1\n S S55 1 0.8814 0.6834 0.0637 1\n S S56 1 0.8814 0.1972 0.0635 1\n", "output": "data_image0\n_chemical_formula_structural Li8Ti16CuS32\n_chemical_formula_sum \"Li8 Ti16 Cu1 S32\"\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2439 0.1192 0.8632 1.0000\n Li Li2 1.0000 0.4993 0.4999 0.5004 1.0000\n Li Li3 1.0000 0.9986 0.2512 0.7497 1.0000\n Li Li4 1.0000 0.2520 0.6281 0.3761 1.0000\n Li Li5 1.0000 0.7500 0.3751 0.6248 1.0000\n Li Li6 1.0000 0.9988 0.7514 0.2502 1.0000\n Li Li7 1.0000 0.7463 0.8732 0.1235 1.0000\n Li Li8 1.0000 0.9995 0.2479 0.2503 1.0000\n Ti Ti1 1.0000 0.2565 0.6304 0.8745 1.0000\n Ti Ti2 1.0000 0.2497 0.8748 0.6249 1.0000\n Ti Ti3 1.0000 0.7483 0.6266 0.8747 1.0000\n Ti Ti4 1.0000 0.0021 0.4998 0.0040 1.0000\n Ti Ti5 1.0000 0.4993 0.7482 0.7474 1.0000\n Ti Ti6 1.0000 0.7444 0.1180 0.8746 1.0000\n Ti Ti7 1.0000 0.7503 0.8751 0.6249 1.0000\n Ti Ti8 1.0000 0.2496 0.3747 0.6249 1.0000\n Ti Ti9 1.0000 0.0012 0.0021 0.5011 1.0000\n Ti Ti10 1.0000 0.7517 0.6274 0.3763 1.0000\n Ti Ti11 1.0000 0.2521 0.1236 0.3761 1.0000\n Ti Ti12 1.0000 0.2485 0.8668 0.1247 1.0000\n Ti Ti13 1.0000 0.7477 0.1239 0.3762 1.0000\n Ti Ti14 1.0000 0.2483 0.3813 0.1247 1.0000\n Ti Ti15 1.0000 0.4988 0.2504 0.2489 1.0000\n Ti Ti16 1.0000 0.7551 0.3774 0.1251 1.0000\n Cu Cu1 1.0000 0.3142 0.1583 0.9733 1.0000\n S S1 1.0000 0.1180 0.8006 0.9369 1.0000\n S S2 1.0000 0.1181 0.3182 0.9365 1.0000\n S S3 1.0000 0.6228 0.8109 0.9340 1.0000\n S S4 1.0000 0.3819 0.9305 0.8121 1.0000\n S S5 1.0000 0.8637 0.9307 0.8121 1.0000\n S S6 1.0000 0.3816 0.4485 0.8121 1.0000\n S S7 1.0000 0.6360 0.3188 0.9370 1.0000\n S S8 1.0000 0.1323 0.5679 0.6867 1.0000\n S S9 1.0000 0.6194 0.5669 0.6863 1.0000\n S S10 1.0000 0.1183 0.8173 0.4371 1.0000\n S S11 1.0000 0.3769 0.6891 0.5657 1.0000\n S S12 1.0000 0.8784 0.4386 0.8167 1.0000\n S S13 1.0000 0.1230 0.0611 0.6843 1.0000\n S S14 1.0000 0.3669 0.1817 0.5631 1.0000\n S S15 1.0000 0.8815 0.6967 0.5631 1.0000\n S S16 1.0000 0.3817 0.9472 0.3131 1.0000\n S S17 1.0000 0.6186 0.0542 0.6866 1.0000\n S S18 1.0000 0.1185 0.3031 0.4370 1.0000\n S S19 1.0000 0.6334 0.8180 0.4375 1.0000\n S S20 1.0000 0.8764 0.9385 0.3157 1.0000\n S S21 1.0000 0.6239 0.3123 0.4349 1.0000\n S S22 1.0000 0.8809 0.1825 0.5634 1.0000\n S S23 1.0000 0.3810 0.4330 0.3136 1.0000\n S S24 1.0000 0.8679 0.1595 0.0716 1.0000\n S S25 1.0000 0.3670 0.6831 0.0629 1.0000\n S S26 1.0000 0.8674 0.4330 0.3134 1.0000\n S S27 1.0000 0.3697 0.1678 0.0705 1.0000\n S S28 1.0000 0.1318 0.0662 0.1866 1.0000\n S S29 1.0000 0.8414 0.6428 0.0501 1.0000\n S S30 1.0000 0.6332 0.5954 0.1736 1.0000\n S S31 1.0000 0.6647 0.1171 0.1994 1.0000\n S S32 1.0000 0.1343 0.5902 0.1791 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "68512903-5434-49ea-b7d6-d38ae1c38f85", "mp_id": "mp-774822", "action_prompt": "Rotate all surrounding atoms within 3.2769 angstrom of the center atom at index 12 by 230.8810 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Mn3CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3CoO8\n_chemical_formula_sum 'Li2 Mn3 Co1 O8'\n_cell_volume 142.6128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1229 0.1229 0.1229 1\n Li Li1 1 0.8771 0.8771 0.8771 1\n Mn Mn2 1 1.0000 0.5000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.5000 1\n Mn Mn4 1 0.5000 0.5000 1.0000 1\n Co Co5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.2597 0.2598 0.2596 1\n O O7 1 0.7403 0.7402 0.7404 1\n O O8 1 0.2648 0.2648 0.7071 1\n O O9 1 0.7071 0.2649 0.2648 1\n O O10 1 0.2648 0.7071 0.2648 1\n O O11 1 0.7352 0.2929 0.7352 1\n O O12 1 0.2929 0.7351 0.7352 1\n O O13 1 0.7352 0.7352 0.2929 1\n", "output": "data_image0\n_chemical_formula_structural Li2Mn3CoO8\n_chemical_formula_sum \"Li2 Mn3 Co1 O8\"\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1229 0.1229 0.1229 1.0000\n Li Li2 1.0000 0.2810 0.9353 0.8771 1.0000\n Mn Mn1 1.0000 1.0000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.6253 0.5491 0.5000 1.0000\n Mn Mn3 1.0000 0.0140 0.5487 1.0000 1.0000\n Co Co1 1.0000 0.0668 0.0229 0.5000 1.0000\n O O1 1.0000 0.9304 0.7159 0.2596 1.0000\n O O2 1.0000 0.2032 0.3299 0.7404 1.0000\n O O3 1.0000 0.8865 0.2817 0.7071 1.0000\n O O4 1.0000 0.7071 0.2649 0.2648 1.0000\n O O5 1.0000 0.3237 0.2357 0.2648 1.0000\n O O6 1.0000 0.8099 0.8101 0.7352 1.0000\n O O7 1.0000 0.2929 0.7351 0.7352 1.0000\n O O8 1.0000 0.2470 0.7641 0.2929 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ba5e0472-1279-4fd4-b08e-00b6fa6e1467", "mp_id": "mp-774929", "action_prompt": "Rotate all surrounding atoms within 3.9596 angstrom of the center atom at index 55 by 231.8087 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Na5Bi2P(CO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5Bi2P(CO4)4\n_chemical_formula_sum 'Na10 Bi4 P2 C8 O32'\n_cell_volume 796.6937\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0711 0.3231 0.3647 1\n Na Na1 1 0.3235 0.0711 0.2411 1\n Na Na2 1 0.3231 0.0711 0.8647 1\n Na Na3 1 0.0661 0.9339 0.7500 1\n Na Na4 1 0.0711 0.3235 0.7411 1\n Na Na5 1 0.9339 0.0661 0.2500 1\n Na Na6 1 0.9289 0.6765 0.2589 1\n Na Na7 1 0.6769 0.9289 0.1353 1\n Na Na8 1 0.6765 0.9289 0.7589 1\n Na Na9 1 0.9289 0.6769 0.6353 1\n Bi Bi10 1 0.5000 0.0000 0.5000 1\n Bi Bi11 1 0.5000 0.5000 0.0000 1\n Bi Bi12 1 0.5000 0.5000 0.5000 1\n Bi Bi13 1 0.0000 0.5000 0.0000 1\n P P14 1 0.8761 0.1239 0.7500 1\n P P15 1 0.1239 0.8761 0.2500 1\n C C16 1 0.2798 0.7227 0.9405 1\n C C17 1 0.2702 0.3328 0.9479 1\n C C18 1 0.2773 0.7202 0.5595 1\n C C19 1 0.6672 0.7298 0.5521 1\n C C20 1 0.3328 0.2702 0.4479 1\n C C21 1 0.7227 0.2798 0.4405 1\n C C22 1 0.7202 0.2773 0.0595 1\n C C23 1 0.7298 0.6672 0.0521 1\n O O24 1 0.3298 0.1386 0.4621 1\n O O25 1 0.1488 0.6033 0.0655 1\n O O26 1 0.2823 0.3333 0.0686 1\n O O27 1 0.5946 0.2870 0.0649 1\n O O28 1 0.1386 0.3298 0.9621 1\n O O29 1 0.6948 0.0559 0.8750 1\n O O30 1 0.9389 0.0622 0.8741 1\n O O31 1 0.2846 0.8537 0.8173 1\n O O32 1 0.3862 0.3327 0.8177 1\n O O33 1 0.6673 0.6138 0.6823 1\n O O34 1 0.1463 0.7154 0.6827 1\n O O35 1 0.9378 0.0611 0.6259 1\n O O36 1 0.9441 0.3052 0.6250 1\n O O37 1 0.3333 0.2823 0.5686 1\n O O38 1 0.6033 0.1488 0.5655 1\n O O39 1 0.2870 0.5946 0.5649 1\n O O40 1 0.7130 0.4054 0.4351 1\n O O41 1 0.6667 0.7177 0.4314 1\n O O42 1 0.3967 0.8512 0.4345 1\n O O43 1 0.0559 0.6948 0.3750 1\n O O44 1 0.0622 0.9389 0.3741 1\n O O45 1 0.8537 0.2846 0.3173 1\n O O46 1 0.3327 0.3862 0.3177 1\n O O47 1 0.7154 0.1463 0.1827 1\n O O48 1 0.6138 0.6673 0.1823 1\n O O49 1 0.0611 0.9378 0.1259 1\n O O50 1 0.3052 0.9441 0.1250 1\n O O51 1 0.8614 0.6702 0.0379 1\n O O52 1 0.4054 0.7130 0.9351 1\n O O53 1 0.7177 0.6667 0.9314 1\n O O54 1 0.8512 0.3967 0.9345 1\n O O55 1 0.6702 0.8614 0.5379 1\n", "output": "data_image0\n_chemical_formula_structural Na10Bi4P2C8O32\n_chemical_formula_sum \"Na10 Bi4 P2 C8 O32\"\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0711 0.3231 0.3647 1.0000\n Na Na2 1.0000 0.3235 0.0711 0.2411 1.0000\n Na Na3 1.0000 0.3231 0.0711 0.8647 1.0000\n Na Na4 1.0000 0.0661 0.9339 0.7500 1.0000\n Na Na5 1.0000 0.0711 0.3235 0.7411 1.0000\n Na Na6 1.0000 0.2630 0.0296 0.6658 1.0000\n Na Na7 1.0000 0.9289 0.6765 0.2589 1.0000\n Na Na8 1.0000 0.4386 0.1140 0.6401 1.0000\n Na Na9 1.0000 0.7454 0.6004 0.5990 1.0000\n Na Na10 1.0000 0.0860 0.9972 0.3248 1.0000\n Bi Bi1 1.0000 0.9913 0.9011 0.5753 1.0000\n Bi Bi2 1.0000 0.4490 0.7275 0.1685 1.0000\n Bi Bi3 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.8761 0.1239 0.7500 1.0000\n P P2 1.0000 0.1239 0.8761 0.2500 1.0000\n C C1 1.0000 0.5602 0.6921 0.3560 1.0000\n C C2 1.0000 0.2702 0.3328 0.9479 1.0000\n C C3 1.0000 0.2773 0.7202 0.5595 1.0000\n C C4 1.0000 0.7521 0.0038 0.3895 1.0000\n C C5 1.0000 0.3328 0.2702 0.4479 1.0000\n C C6 1.0000 0.0190 0.6224 0.8928 1.0000\n C C7 1.0000 0.7202 0.2773 0.0595 1.0000\n C C8 1.0000 0.7298 0.6672 0.0521 1.0000\n O O1 1.0000 0.3298 0.1386 0.4621 1.0000\n O O2 1.0000 0.1488 0.6033 0.0655 1.0000\n O O3 1.0000 0.2823 0.3333 0.0686 1.0000\n O O4 1.0000 0.5946 0.2870 0.0649 1.0000\n O O5 1.0000 0.1386 0.3298 0.9621 1.0000\n O O6 1.0000 0.6948 0.0559 0.8750 1.0000\n O O7 1.0000 0.9389 0.0622 0.8741 1.0000\n O O8 1.0000 0.4267 0.6403 0.5109 1.0000\n O O9 1.0000 0.3862 0.3327 0.8177 1.0000\n O O10 1.0000 0.8850 0.0324 0.2510 1.0000\n O O11 1.0000 0.1463 0.7154 0.6827 1.0000\n O O12 1.0000 0.9378 0.0611 0.6259 1.0000\n O O13 1.0000 0.9441 0.3052 0.6250 1.0000\n O O14 1.0000 0.3333 0.2823 0.5686 1.0000\n O O15 1.0000 0.0388 0.6729 0.7377 1.0000\n O O16 1.0000 0.2870 0.5946 0.5649 1.0000\n O O17 1.0000 0.7130 0.4054 0.4351 1.0000\n O O18 1.0000 0.6993 0.1173 0.3840 1.0000\n O O19 1.0000 0.3518 0.9585 0.5334 1.0000\n O O20 1.0000 0.0559 0.6948 0.3750 1.0000\n O O21 1.0000 0.9356 0.9056 0.6356 1.0000\n O O22 1.0000 0.0865 0.7184 0.9062 1.0000\n O O23 1.0000 0.3327 0.3862 0.3177 1.0000\n O O24 1.0000 0.9638 0.9911 0.7601 1.0000\n O O25 1.0000 0.6138 0.6673 0.1823 1.0000\n O O26 1.0000 0.8129 0.1113 0.6507 1.0000\n O O27 1.0000 0.3052 0.9441 0.1250 1.0000\n O O28 1.0000 0.8614 0.6702 0.0379 1.0000\n O O29 1.0000 0.6889 0.7079 0.3455 1.0000\n O O30 1.0000 0.0268 0.7652 0.2939 1.0000\n O O31 1.0000 0.8512 0.3967 0.9345 1.0000\n O O32 1.0000 0.6702 0.8614 0.5379 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "277466fd-288f-4495-b45f-5c908eac268f", "mp_id": "mp-774940", "action_prompt": "Rotate all surrounding atoms within 3.9709 angstrom of the center atom at index 16 by 77.4894 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3Ni2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Ni2Sb(PO4)6\n_chemical_formula_sum 'Mn3 Ni2 Sb1 P6 O24'\n_cell_volume 450.5955\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.8553 0.8553 0.8553 1\n Mn Mn1 1 0.6443 0.6443 0.6443 1\n Mn Mn2 1 0.3574 0.3574 0.3574 1\n Ni Ni3 1 0.9948 0.9948 0.9948 1\n Ni Ni4 1 0.5007 0.5007 0.5007 1\n Sb Sb5 1 0.1428 0.1428 0.1428 1\n P P6 1 0.9522 0.2524 0.5487 1\n P P7 1 0.5487 0.9522 0.2524 1\n P P8 1 0.2524 0.5487 0.9522 1\n P P9 1 0.7461 0.4573 0.0490 1\n P P10 1 0.4573 0.0490 0.7461 1\n P P11 1 0.0490 0.7461 0.4573 1\n O O12 1 0.8953 0.6863 0.4847 1\n O O13 1 0.6863 0.4847 0.8953 1\n O O14 1 0.9413 0.0887 0.7421 1\n O O15 1 0.4847 0.8953 0.6863 1\n O O16 1 0.9928 0.1816 0.3892 1\n O O17 1 0.7559 0.4063 0.5570 1\n O O18 1 0.7421 0.9413 0.0887 1\n O O19 1 0.5570 0.7559 0.4063 1\n O O20 1 0.8151 0.6091 0.0134 1\n O O21 1 0.4063 0.5570 0.7559 1\n O O22 1 0.9129 0.2533 0.0631 1\n O O23 1 0.6091 0.0134 0.8151 1\n O O24 1 0.3892 0.9928 0.1816 1\n O O25 1 0.0887 0.7421 0.9413 1\n O O26 1 0.5942 0.4350 0.2492 1\n O O27 1 0.1816 0.3892 0.9928 1\n O O28 1 0.4350 0.2492 0.5942 1\n O O29 1 0.2533 0.0631 0.9129 1\n O O30 1 0.2492 0.5942 0.4350 1\n O O31 1 0.0134 0.8151 0.6091 1\n O O32 1 0.5072 0.1101 0.3155 1\n O O33 1 0.0631 0.9129 0.2533 1\n O O34 1 0.3155 0.5072 0.1101 1\n O O35 1 0.1101 0.3155 0.5072 1\n", "output": "data_image0\n_chemical_formula_structural Mn3Ni2SbP6O24\n_chemical_formula_sum \"Mn3 Ni2 Sb1 P6 O24\"\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.9146 0.6710 0.8553 1.0000\n Mn Mn2 1.0000 0.6443 0.6443 0.6443 1.0000\n Mn Mn3 1.0000 0.0278 0.5966 0.3574 1.0000\n Ni Ni1 1.0000 0.9948 0.9948 0.9948 1.0000\n Ni Ni2 1.0000 0.7074 0.9058 0.5007 1.0000\n Sb Sb1 1.0000 0.5074 0.1336 0.1428 1.0000\n P P1 1.0000 0.7999 0.2354 0.5487 1.0000\n P P2 1.0000 0.3856 0.2306 0.2524 1.0000\n P P3 1.0000 0.2524 0.5487 0.9522 1.0000\n P P4 1.0000 0.0359 0.0181 0.0490 1.0000\n P P5 1.0000 0.4573 0.0490 0.7461 1.0000\n P P6 1.0000 0.6144 0.5752 0.4573 1.0000\n O O1 1.0000 0.8953 0.6863 0.4847 1.0000\n O O2 1.0000 0.6863 0.4847 0.8953 1.0000\n O O3 1.0000 0.8322 0.1543 0.7421 1.0000\n O O4 1.0000 0.4847 0.8953 0.6863 1.0000\n O O5 1.0000 0.9928 0.1816 0.3892 1.0000\n O O6 1.0000 0.6852 0.1352 0.5570 1.0000\n O O7 1.0000 0.7421 0.9413 0.0887 1.0000\n O O8 1.0000 0.5570 0.7559 0.4063 1.0000\n O O9 1.0000 0.8725 0.2000 0.0134 1.0000\n O O10 1.0000 0.4063 0.5570 0.7559 1.0000\n O O11 1.0000 0.1983 0.0539 0.0631 1.0000\n O O12 1.0000 0.9656 0.7475 0.8151 1.0000\n O O13 1.0000 0.4484 0.0631 0.1816 1.0000\n O O14 1.0000 0.0887 0.7421 0.9413 1.0000\n O O15 1.0000 0.9506 0.8887 0.2492 1.0000\n O O16 1.0000 0.5433 0.6056 0.9928 1.0000\n O O17 1.0000 0.4350 0.2492 0.5942 1.0000\n O O18 1.0000 0.9476 0.4159 0.9129 1.0000\n O O19 1.0000 0.2492 0.5942 0.4350 1.0000\n O O20 1.0000 0.4280 0.6310 0.6091 1.0000\n O O21 1.0000 0.2885 0.5647 0.3155 1.0000\n O O22 1.0000 0.5860 0.6591 0.2533 1.0000\n O O23 1.0000 0.0710 0.5928 0.1101 1.0000\n O O24 1.0000 0.0353 0.3317 0.5072 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "7ed0978c-9d45-466f-b8e7-b3a888e63b7e", "mp_id": "mp-775126", "action_prompt": "Rotate all surrounding atoms within 3.0384 angstrom of the center atom at index 16 by 164.7876 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 440.0344\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.9703 0.9105 0.9983 1\n Mn Mn1 1 0.0301 0.6138 0.8329 1\n Mn Mn2 1 0.9829 0.9340 0.6601 1\n Mn Mn3 1 0.0149 0.4566 0.4965 1\n Mn Mn4 1 0.9700 0.8863 0.3305 1\n Mn Mn5 1 0.9471 0.4814 0.1794 1\n Mn Mn6 1 0.5365 0.1187 0.8289 1\n Mn Mn7 1 0.5140 0.3848 0.0050 1\n Mn Mn8 1 0.5326 0.5654 0.3414 1\n Mn Mn9 1 0.5058 0.1003 0.4887 1\n Mn Mn10 1 0.5169 0.5565 0.6810 1\n Mn Mn11 1 0.4901 0.0146 0.1683 1\n O O12 1 0.8090 0.8844 0.8873 1\n O O13 1 0.7210 0.1222 0.0585 1\n O O14 1 0.7094 0.7729 0.2522 1\n O O15 1 0.8229 0.6842 0.7318 1\n O O16 1 0.8200 0.6616 0.4099 1\n O O17 1 0.3505 0.3843 0.4302 1\n O O18 1 0.3227 0.4057 0.7807 1\n F F19 1 0.7841 0.1869 0.7314 1\n F F20 1 0.8369 0.1540 0.4185 1\n F F21 1 0.6651 0.8661 0.5786 1\n F F22 1 0.7543 0.3817 0.9003 1\n F F23 1 0.7473 0.6217 0.0664 1\n F F24 1 0.6500 0.2945 0.2449 1\n F F25 1 0.6888 0.3681 0.5731 1\n F F26 1 0.2615 0.3386 0.1038 1\n F F27 1 0.2316 0.6276 0.9469 1\n F F28 1 0.1916 0.6401 0.5984 1\n F F29 1 0.2143 0.6000 0.2688 1\n F F30 1 0.1764 0.1426 0.5705 1\n F F31 1 0.2975 0.1230 0.9349 1\n F F32 1 0.1381 0.0979 0.2478 1\n F F33 1 0.3032 0.8817 0.4027 1\n F F34 1 0.1960 0.8438 0.1006 1\n F F35 1 0.2967 0.8934 0.7508 1\n", "output": "data_image0\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum \"Mn12 O7 F17\"\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.9703 0.9105 0.9983 1.0000\n Mn Mn2 1.0000 0.0301 0.6138 0.8329 1.0000\n Mn Mn3 1.0000 0.9829 0.9340 0.6601 1.0000\n Mn Mn4 1.0000 0.9911 0.9187 0.3452 1.0000\n Mn Mn5 1.0000 0.9974 0.3910 0.4656 1.0000\n Mn Mn6 1.0000 0.9471 0.4814 0.1794 1.0000\n Mn Mn7 1.0000 0.5365 0.1187 0.8289 1.0000\n Mn Mn8 1.0000 0.5140 0.3848 0.0050 1.0000\n Mn Mn9 1.0000 0.5126 0.7046 0.4861 1.0000\n Mn Mn10 1.0000 0.5058 0.1003 0.4887 1.0000\n Mn Mn11 1.0000 0.5169 0.5565 0.6810 1.0000\n Mn Mn12 1.0000 0.4901 0.0146 0.1683 1.0000\n O O1 1.0000 0.8090 0.8844 0.8873 1.0000\n O O2 1.0000 0.7210 0.1222 0.0585 1.0000\n O O3 1.0000 0.7134 0.4433 0.5531 1.0000\n O O4 1.0000 0.8229 0.6842 0.7318 1.0000\n O O5 1.0000 0.8200 0.6616 0.4099 1.0000\n O O6 1.0000 0.3105 0.9405 0.4169 1.0000\n O O7 1.0000 0.3227 0.4057 0.7807 1.0000\n F F1 1.0000 0.7841 0.1869 0.7314 1.0000\n F F2 1.0000 0.7614 0.1516 0.4507 1.0000\n F F3 1.0000 0.7094 0.5867 0.2253 1.0000\n F F4 1.0000 0.7543 0.3817 0.9003 1.0000\n F F5 1.0000 0.7473 0.6217 0.0664 1.0000\n F F6 1.0000 0.6500 0.2945 0.2449 1.0000\n F F7 1.0000 0.6578 0.0575 0.2790 1.0000\n F F8 1.0000 0.2615 0.3386 0.1038 1.0000\n F F9 1.0000 0.2316 0.6276 0.9469 1.0000\n F F10 1.0000 0.1916 0.6401 0.5984 1.0000\n F F11 1.0000 0.1937 0.6200 0.5537 1.0000\n F F12 1.0000 0.1764 0.1426 0.5705 1.0000\n F F13 1.0000 0.2975 0.1230 0.9349 1.0000\n F F14 1.0000 0.1381 0.0979 0.2478 1.0000\n F F15 1.0000 0.3357 0.4467 0.3956 1.0000\n F F16 1.0000 0.1960 0.8438 0.1006 1.0000\n F F17 1.0000 0.2967 0.8934 0.7508 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f498de9c-19b1-4c02-8955-147985e69d65", "mp_id": "mp-775216", "action_prompt": "Rotate all surrounding atoms within 3.3315 angstrom of the center atom at index 25 by 129.1882 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiVTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVTeO5\n_chemical_formula_sum 'Li4 V4 Te4 O20'\n_cell_volume 440.3203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n V V4 1 0.2500 0.7351 0.1988 1\n V V5 1 0.7500 0.2351 0.3012 1\n V V6 1 0.2500 0.7649 0.6988 1\n V V7 1 0.7500 0.2649 0.8012 1\n Te Te8 1 0.7500 0.6315 0.1442 1\n Te Te9 1 0.2500 0.1315 0.3558 1\n Te Te10 1 0.7500 0.8685 0.6442 1\n Te Te11 1 0.2500 0.3685 0.8558 1\n O O12 1 0.2500 0.5385 0.1382 1\n O O13 1 0.7500 0.2165 0.1054 1\n O O14 1 0.5342 0.7979 0.1569 1\n O O15 1 0.9658 0.7979 0.1569 1\n O O16 1 0.2500 0.0397 0.1521 1\n O O17 1 0.7500 0.5397 0.3479 1\n O O18 1 0.0342 0.2979 0.3431 1\n O O19 1 0.4658 0.2979 0.3431 1\n O O20 1 0.2500 0.7165 0.3946 1\n O O21 1 0.7500 0.0385 0.3618 1\n O O22 1 0.2500 0.9615 0.6382 1\n O O23 1 0.7500 0.2835 0.6054 1\n O O24 1 0.5342 0.7021 0.6569 1\n O O25 1 0.9658 0.7021 0.6569 1\n O O26 1 0.2500 0.4603 0.6521 1\n O O27 1 0.7500 0.9603 0.8479 1\n O O28 1 0.0342 0.2021 0.8431 1\n O O29 1 0.4658 0.2021 0.8431 1\n O O30 1 0.2500 0.7835 0.8946 1\n O O31 1 0.7500 0.4615 0.8618 1\n", "output": "data_image0\n_chemical_formula_structural Li4V4Te4O20\n_chemical_formula_sum \"Li4 V4 Te4 O20\"\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.6988 0.9015 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n V V1 1.0000 0.2500 0.7351 0.1988 1.0000\n V V2 1.0000 0.7500 0.2351 0.3012 1.0000\n V V3 1.0000 0.2500 0.6973 0.5852 1.0000\n V V4 1.0000 0.7500 0.2649 0.8012 1.0000\n Te Te1 1.0000 0.7500 0.6315 0.1442 1.0000\n Te Te2 1.0000 0.2500 0.1315 0.3558 1.0000\n Te Te3 1.0000 0.7500 0.5863 0.5452 1.0000\n Te Te4 1.0000 0.2500 0.3685 0.8558 1.0000\n O O1 1.0000 0.2500 0.5385 0.1382 1.0000\n O O2 1.0000 0.7500 0.2165 0.1054 1.0000\n O O3 1.0000 0.5342 0.7979 0.1569 1.0000\n O O4 1.0000 0.9658 0.7979 0.1569 1.0000\n O O5 1.0000 0.2500 0.0397 0.1521 1.0000\n O O6 1.0000 0.7500 0.5467 0.9690 1.0000\n O O7 1.0000 0.0342 0.2979 0.3431 1.0000\n O O8 1.0000 0.4658 0.2979 0.3431 1.0000\n O O9 1.0000 0.2500 0.4740 0.8123 1.0000\n O O10 1.0000 0.7500 0.0385 0.3618 1.0000\n O O11 1.0000 0.2500 0.5225 0.4820 1.0000\n O O12 1.0000 0.7500 0.2835 0.6054 1.0000\n O O13 1.0000 0.5342 0.7021 0.6569 1.0000\n O O14 1.0000 0.9658 0.7021 0.6569 1.0000\n O O15 1.0000 0.2500 0.8508 0.8339 1.0000\n O O16 1.0000 0.7500 0.6983 0.3504 1.0000\n O O17 1.0000 0.0342 0.2021 0.8431 1.0000\n O O18 1.0000 0.4658 0.2021 0.8431 1.0000\n O O19 1.0000 0.2500 0.8490 0.4481 1.0000\n O O20 1.0000 0.7500 0.0251 0.7006 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "474a1838-e7b4-47c6-b982-58b66df80792", "mp_id": "mp-775224", "action_prompt": "Rotate all surrounding atoms within 3.2375 angstrom of the center atom at index 30 by 264.5754 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NbV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbV3(PO4)6\n_chemical_formula_sum 'Nb1 V3 P6 O24'\n_cell_volume 467.4145\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1394 0.1394 0.1394 1\n V V1 1 0.8578 0.8578 0.8578 1\n V V2 1 0.6406 0.6406 0.6406 1\n V V3 1 0.3574 0.3574 0.3574 1\n P P4 1 0.5402 0.9644 0.2500 1\n P P5 1 0.2500 0.5402 0.9644 1\n P P6 1 0.9644 0.2500 0.5402 1\n P P7 1 0.0326 0.7410 0.4736 1\n P P8 1 0.7410 0.4736 0.0326 1\n P P9 1 0.4736 0.0326 0.7410 1\n O O10 1 0.5019 0.8578 0.7155 1\n O O11 1 0.8578 0.7155 0.5019 1\n O O12 1 0.7179 0.9342 0.0778 1\n O O13 1 0.7155 0.5019 0.8578 1\n O O14 1 0.5670 0.7831 0.4269 1\n O O15 1 0.3647 0.9910 0.2254 1\n O O16 1 0.0778 0.7179 0.9342 1\n O O17 1 0.4269 0.5670 0.7831 1\n O O18 1 0.7831 0.4269 0.5670 1\n O O19 1 0.0056 0.7783 0.6389 1\n O O20 1 0.0568 0.9176 0.2911 1\n O O21 1 0.7783 0.6389 0.0056 1\n O O22 1 0.2254 0.3647 0.9910 1\n O O23 1 0.9342 0.0778 0.7179 1\n O O24 1 0.9910 0.2254 0.3647 1\n O O25 1 0.2132 0.5720 0.4414 1\n O O26 1 0.5720 0.4414 0.2132 1\n O O27 1 0.9176 0.2911 0.0568 1\n O O28 1 0.6389 0.0056 0.7783 1\n O O29 1 0.4414 0.2132 0.5720 1\n O O30 1 0.2809 0.5082 0.1356 1\n O O31 1 0.2911 0.0568 0.9176 1\n O O32 1 0.1356 0.2809 0.5082 1\n O O33 1 0.5082 0.1356 0.2809 1\n", "output": "data_image0\n_chemical_formula_structural NbV3P6O24\n_chemical_formula_sum \"Nb1 V3 P6 O24\"\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1394 0.1394 0.1394 1.0000\n V V1 1.0000 0.8578 0.8578 0.8578 1.0000\n V V2 1.0000 0.6406 0.6406 0.6406 1.0000\n V V3 1.0000 0.5330 0.3422 0.0353 1.0000\n P P1 1.0000 0.5402 0.9644 0.2500 1.0000\n P P2 1.0000 0.0293 0.6155 0.3918 1.0000\n P P3 1.0000 0.9644 0.2500 0.5402 1.0000\n P P4 1.0000 0.0326 0.7410 0.4736 1.0000\n P P5 1.0000 0.7410 0.4736 0.0326 1.0000\n P P6 1.0000 0.4736 0.0326 0.7410 1.0000\n O O1 1.0000 0.5019 0.8578 0.7155 1.0000\n O O2 1.0000 0.8578 0.7155 0.5019 1.0000\n O O3 1.0000 0.7179 0.9342 0.0778 1.0000\n O O4 1.0000 0.7155 0.5019 0.8578 1.0000\n O O5 1.0000 0.5670 0.7831 0.4269 1.0000\n O O6 1.0000 0.3647 0.9910 0.2254 1.0000\n O O7 1.0000 0.8657 0.5663 0.5720 1.0000\n O O8 1.0000 0.0426 0.7954 0.3715 1.0000\n O O9 1.0000 0.7831 0.4269 0.5670 1.0000\n O O10 1.0000 0.0056 0.7783 0.6389 1.0000\n O O11 1.0000 0.0568 0.9176 0.2911 1.0000\n O O12 1.0000 0.7783 0.6389 0.0056 1.0000\n O O13 1.0000 0.9932 0.6675 0.2130 1.0000\n O O14 1.0000 0.9342 0.0778 0.7179 1.0000\n O O15 1.0000 0.9910 0.2254 0.3647 1.0000\n O O16 1.0000 0.5115 0.1551 0.2853 1.0000\n O O17 1.0000 0.6305 0.4566 0.0857 1.0000\n O O18 1.0000 0.9176 0.2911 0.0568 1.0000\n O O19 1.0000 0.6389 0.0056 0.7783 1.0000\n O O20 1.0000 0.4414 0.2132 0.5720 1.0000\n O O21 1.0000 0.2809 0.5082 0.1356 1.0000\n O O22 1.0000 0.2911 0.0568 0.9176 1.0000\n O O23 1.0000 0.4359 0.2174 0.9947 1.0000\n O O24 1.0000 0.5665 0.5246 0.7799 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d42eb1ba-bc7a-4f78-a105-827f485895bf", "mp_id": "mp-775268", "action_prompt": "Rotate all surrounding atoms within 3.7294 angstrom of the center atom at index 16 by 193.7874 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8Mn7Fe(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn7Fe(BO3)8\n_chemical_formula_sum 'Li8 Mn7 Fe1 B8 O24'\n_cell_volume 501.6542\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3484 0.3220 0.6659 1\n Li Li1 1 0.3209 0.3487 0.9159 1\n Li Li2 1 0.3491 0.3210 0.1661 1\n Li Li3 1 0.3211 0.3491 0.4161 1\n Li Li4 1 0.6618 0.6531 0.7915 1\n Li Li5 1 0.6508 0.6620 0.5413 1\n Li Li6 1 0.6618 0.6515 0.2912 1\n Li Li7 1 0.6514 0.6618 0.0412 1\n Mn Mn8 1 0.9933 0.3262 0.5591 1\n Mn Mn9 1 0.9963 0.3294 0.0585 1\n Mn Mn10 1 0.9975 0.6768 0.9334 1\n Mn Mn11 1 0.9976 0.6767 0.4337 1\n Mn Mn12 1 0.6770 0.9973 0.1835 1\n Mn Mn13 1 0.3306 0.9958 0.8076 1\n Mn Mn14 1 0.3290 0.9962 0.3085 1\n Fe Fe15 1 0.6818 0.9945 0.6838 1\n B B16 1 0.6584 0.0028 0.9370 1\n B B17 1 0.6585 0.0029 0.4371 1\n B B18 1 0.9963 0.3343 0.8114 1\n B B19 1 0.9956 0.3344 0.3121 1\n B B20 1 0.0036 0.6614 0.6869 1\n B B21 1 0.0026 0.6585 0.1871 1\n B B22 1 0.3337 0.9942 0.5629 1\n B B23 1 0.3344 0.9954 0.0621 1\n O O24 1 0.7535 0.0707 0.7903 1\n O O25 1 0.7527 0.0700 0.2910 1\n O O26 1 0.9300 0.2537 0.9521 1\n O O27 1 0.4208 0.0331 0.9163 1\n O O28 1 0.9299 0.2535 0.4523 1\n O O29 1 0.4208 0.0333 0.4164 1\n O O30 1 0.9631 0.5779 0.8268 1\n O O31 1 0.3577 0.2680 0.5699 1\n O O32 1 0.9622 0.5778 0.3274 1\n O O33 1 0.3589 0.2691 0.0694 1\n O O34 1 0.2696 0.3581 0.8191 1\n O O35 1 0.2692 0.3588 0.3195 1\n O O36 1 0.7303 0.6407 0.6937 1\n O O37 1 0.7278 0.6291 0.1944 1\n O O38 1 0.6293 0.7280 0.9442 1\n O O39 1 0.0219 0.4148 0.6680 1\n O O40 1 0.6292 0.7280 0.4445 1\n O O41 1 0.0335 0.4210 0.1664 1\n O O42 1 0.5772 0.9618 0.5784 1\n O O43 1 0.5779 0.9623 0.0774 1\n O O44 1 0.0699 0.7512 0.5415 1\n O O45 1 0.0699 0.7526 0.0410 1\n O O46 1 0.2587 0.9293 0.7007 1\n O O47 1 0.2535 0.9300 0.2021 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn7FeB8O24\n_chemical_formula_sum \"Li8 Mn7 Fe1 B8 O24\"\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3484 0.3220 0.6659 1.0000\n Li Li2 1.0000 0.9705 0.6412 0.9395 1.0000\n Li Li3 1.0000 0.3491 0.3210 0.1661 1.0000\n Li Li4 1.0000 0.3211 0.3491 0.4161 1.0000\n Li Li5 1.0000 0.9589 0.2067 0.0436 1.0000\n Li Li6 1.0000 0.6508 0.6620 0.5413 1.0000\n Li Li7 1.0000 0.6618 0.6515 0.2912 1.0000\n Li Li8 1.0000 0.6279 0.3735 0.7664 1.0000\n Mn Mn1 1.0000 0.9933 0.3262 0.5591 1.0000\n Mn Mn2 1.0000 0.3084 0.7177 0.7670 1.0000\n Mn Mn3 1.0000 0.3302 0.3393 0.9057 1.0000\n Mn Mn4 1.0000 0.9976 0.6767 0.4337 1.0000\n Mn Mn5 1.0000 0.6770 0.9973 0.1835 1.0000\n Mn Mn6 1.0000 0.2959 0.8890 0.0104 1.0000\n Mn Mn7 1.0000 0.3290 0.9962 0.3085 1.0000\n Fe Fe1 1.0000 0.6818 0.9945 0.6838 1.0000\n B B1 1.0000 0.6584 0.0028 0.9370 1.0000\n B B2 1.0000 0.6585 0.0029 0.4371 1.0000\n B B3 1.0000 0.6166 0.5405 0.0409 1.0000\n B B4 1.0000 0.9956 0.3344 0.3121 1.0000\n B B5 1.0000 0.0036 0.6614 0.6869 1.0000\n B B6 1.0000 0.0026 0.6585 0.1871 1.0000\n B B7 1.0000 0.3337 0.9942 0.5629 1.0000\n B B8 1.0000 0.9901 0.0700 0.7290 1.0000\n O O1 1.0000 0.6255 0.7752 0.0749 1.0000\n O O2 1.0000 0.7527 0.0700 0.2910 1.0000\n O O3 1.0000 0.6884 0.7740 0.9095 1.0000\n O O4 1.0000 0.3822 0.9504 0.9554 1.0000\n O O5 1.0000 0.9299 0.2535 0.4523 1.0000\n O O6 1.0000 0.4208 0.0333 0.4164 1.0000\n O O7 1.0000 0.3492 0.3190 0.0135 1.0000\n O O8 1.0000 0.3577 0.2680 0.5699 1.0000\n O O9 1.0000 0.9622 0.5778 0.3274 1.0000\n O O10 1.0000 0.3589 0.2691 0.0694 1.0000\n O O11 1.0000 0.2696 0.3581 0.8191 1.0000\n O O12 1.0000 0.2692 0.3588 0.3195 1.0000\n O O13 1.0000 0.7303 0.6407 0.6937 1.0000\n O O14 1.0000 0.7278 0.6291 0.1944 1.0000\n O O15 1.0000 0.9160 0.3012 0.8925 1.0000\n O O16 1.0000 0.0219 0.4148 0.6680 1.0000\n O O17 1.0000 0.6292 0.7280 0.4445 1.0000\n O O18 1.0000 0.0335 0.4210 0.1664 1.0000\n O O19 1.0000 0.5772 0.9618 0.5784 1.0000\n O O20 1.0000 0.2726 0.1192 0.7160 1.0000\n O O21 1.0000 0.0699 0.7512 0.5415 1.0000\n O O22 1.0000 0.9567 0.2844 0.7619 1.0000\n O O23 1.0000 0.2587 0.9293 0.7007 1.0000\n O O24 1.0000 0.2535 0.9300 0.2021 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2af61a85-b1d0-4f6d-a2c6-e1fc81d41f70", "mp_id": "mp-775340", "action_prompt": "Rotate all surrounding atoms within 1.6537 angstrom of the center atom at index 25 by 260.1186 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Cr(Si2O5)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr(Si2O5)3\n_chemical_formula_sum 'Li4 Cr2 Si12 O30'\n_cell_volume 573.1332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2441 0.2441 0.5000 1\n Li Li1 1 0.2441 0.7441 0.0000 1\n Li Li2 1 0.7559 0.7559 0.5000 1\n Li Li3 1 0.7559 0.2559 0.0000 1\n Cr Cr4 1 0.5000 0.0000 0.5000 1\n Cr Cr5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 0.8785 0.6518 0.2267 1\n Si Si7 1 0.0749 0.8482 0.2267 1\n Si Si8 1 0.3899 0.5452 0.2298 1\n Si Si9 1 0.3899 0.1602 0.8448 1\n Si Si10 1 0.1846 0.9548 0.8448 1\n Si Si11 1 0.1846 0.3398 0.2298 1\n Si Si12 1 0.6101 0.8398 0.1552 1\n Si Si13 1 0.6101 0.4548 0.7702 1\n Si Si14 1 0.8154 0.0452 0.1552 1\n Si Si15 1 0.8154 0.6602 0.7702 1\n Si Si16 1 0.1215 0.3482 0.7733 1\n Si Si17 1 0.9251 0.1518 0.7733 1\n O O18 1 0.9506 0.2500 0.7006 1\n O O19 1 0.7385 0.0677 0.6708 1\n O O20 1 0.1031 0.4323 0.6708 1\n O O21 1 0.7681 0.8108 0.2928 1\n O O22 1 0.7681 0.4753 0.9574 1\n O O23 1 0.4740 0.3705 0.1035 1\n O O24 1 0.9820 0.6892 0.9574 1\n O O25 1 0.9820 0.0247 0.2928 1\n O O26 1 0.2329 0.1295 0.1035 1\n O O27 1 0.1574 0.3927 0.4081 1\n O O28 1 0.1574 0.7494 0.7647 1\n O O29 1 0.5154 0.7506 0.4081 1\n O O30 1 0.5154 0.1073 0.7647 1\n O O31 1 0.3259 0.9908 0.8167 1\n O O32 1 0.3259 0.5092 0.3351 1\n O O33 1 0.6741 0.0092 0.1833 1\n O O34 1 0.6741 0.4908 0.6649 1\n O O35 1 0.8426 0.2506 0.2353 1\n O O36 1 0.8426 0.6073 0.5919 1\n O O37 1 0.4846 0.2494 0.5919 1\n O O38 1 0.4846 0.8927 0.2353 1\n O O39 1 0.5260 0.6295 0.8965 1\n O O40 1 0.2319 0.5247 0.0426 1\n O O41 1 0.2319 0.1892 0.7072 1\n O O42 1 0.7671 0.8705 0.8965 1\n O O43 1 0.0180 0.3108 0.0426 1\n O O44 1 0.0180 0.9753 0.7072 1\n O O45 1 0.2615 0.9323 0.3292 1\n O O46 1 0.8969 0.5677 0.3292 1\n O O47 1 0.0494 0.7500 0.2994 1\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2Si12O30\n_chemical_formula_sum \"Li4 Cr2 Si12 O30\"\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2441 0.2441 0.5000 1.0000\n Li Li2 1.0000 0.2441 0.7441 0.0000 1.0000\n Li Li3 1.0000 0.7559 0.7559 0.5000 1.0000\n Li Li4 1.0000 0.7559 0.2559 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.8785 0.6518 0.2267 1.0000\n Si Si2 1.0000 0.0749 0.8482 0.2267 1.0000\n Si Si3 1.0000 0.3899 0.5452 0.2298 1.0000\n Si Si4 1.0000 0.3899 0.1602 0.8448 1.0000\n Si Si5 1.0000 0.1846 0.9549 0.8448 1.0000\n Si Si6 1.0000 0.1846 0.3398 0.2298 1.0000\n Si Si7 1.0000 0.6101 0.8398 0.1552 1.0000\n Si Si8 1.0000 0.6101 0.4548 0.7702 1.0000\n Si Si9 1.0000 0.9447 0.2087 0.4796 1.0000\n Si Si10 1.0000 0.8154 0.6602 0.7702 1.0000\n Si Si11 1.0000 0.1215 0.3482 0.7733 1.0000\n Si Si12 1.0000 0.9251 0.1518 0.7733 1.0000\n O O1 1.0000 0.9506 0.2500 0.7006 1.0000\n O O2 1.0000 0.7385 0.0677 0.6708 1.0000\n O O3 1.0000 0.1031 0.4323 0.6708 1.0000\n O O4 1.0000 0.7681 0.8108 0.2928 1.0000\n O O5 1.0000 0.7681 0.4753 0.9574 1.0000\n O O6 1.0000 0.4740 0.3705 0.1035 1.0000\n O O7 1.0000 0.9820 0.6892 0.9574 1.0000\n O O8 1.0000 0.9820 0.0247 0.2928 1.0000\n O O9 1.0000 0.2330 0.1295 0.1035 1.0000\n O O10 1.0000 0.1574 0.3927 0.4081 1.0000\n O O11 1.0000 0.1574 0.7494 0.7647 1.0000\n O O12 1.0000 0.5154 0.7506 0.4081 1.0000\n O O13 1.0000 0.5154 0.1073 0.7647 1.0000\n O O14 1.0000 0.3259 0.9908 0.8167 1.0000\n O O15 1.0000 0.3259 0.5092 0.3351 1.0000\n O O16 1.0000 0.6741 0.0092 0.1833 1.0000\n O O17 1.0000 0.6741 0.4908 0.6649 1.0000\n O O18 1.0000 0.8426 0.2506 0.2353 1.0000\n O O19 1.0000 0.8426 0.6073 0.5919 1.0000\n O O20 1.0000 0.4846 0.2494 0.5919 1.0000\n O O21 1.0000 0.4846 0.8927 0.2353 1.0000\n O O22 1.0000 0.5260 0.6295 0.8965 1.0000\n O O23 1.0000 0.2319 0.5247 0.0426 1.0000\n O O24 1.0000 0.2319 0.1892 0.7072 1.0000\n O O25 1.0000 0.7671 0.8705 0.8965 1.0000\n O O26 1.0000 0.0180 0.3108 0.0426 1.0000\n O O27 1.0000 0.0180 0.9753 0.7072 1.0000\n O O28 1.0000 0.2615 0.9323 0.3292 1.0000\n O O29 1.0000 0.8969 0.5677 0.3292 1.0000\n O O30 1.0000 0.0494 0.7500 0.2994 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "09410d2c-6f82-4631-982a-c80ad03b3ae3", "mp_id": "mp-775989", "action_prompt": "Rotate all surrounding atoms within 3.8536 angstrom of the center atom at index 15 by 121.1259 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_CrFe3Sb2(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe3Sb2(PO4)6\n_chemical_formula_sum 'Cr1 Fe3 Sb2 P6 O24'\n_cell_volume 474.7664\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.1455 0.1455 0.1455 1\n Fe Fe1 1 0.8506 0.8506 0.8506 1\n Fe Fe2 1 0.6493 0.6493 0.6493 1\n Fe Fe3 1 0.3510 0.3510 0.3510 1\n Sb Sb4 1 0.9971 0.9971 0.9971 1\n Sb Sb5 1 0.5004 0.5004 0.5004 1\n P P6 1 0.9605 0.2503 0.5380 1\n P P7 1 0.5380 0.9605 0.2503 1\n P P8 1 0.2503 0.5380 0.9605 1\n P P9 1 0.7507 0.4594 0.0415 1\n P P10 1 0.4594 0.0415 0.7507 1\n P P11 1 0.0415 0.7507 0.4594 1\n O O12 1 0.8839 0.6996 0.4912 1\n O O13 1 0.6996 0.4912 0.8839 1\n O O14 1 0.9405 0.0827 0.7332 1\n O O15 1 0.4912 0.8839 0.6996 1\n O O16 1 0.9918 0.1991 0.3823 1\n O O17 1 0.7668 0.4170 0.5608 1\n O O18 1 0.7332 0.9405 0.0827 1\n O O19 1 0.5608 0.7668 0.4170 1\n O O20 1 0.8020 0.6172 0.0078 1\n O O21 1 0.4170 0.5608 0.7668 1\n O O22 1 0.9183 0.2677 0.0610 1\n O O23 1 0.6172 0.0078 0.8020 1\n O O24 1 0.3823 0.9918 0.1991 1\n O O25 1 0.0827 0.7332 0.9405 1\n O O26 1 0.5828 0.4400 0.2335 1\n O O27 1 0.1991 0.3823 0.9918 1\n O O28 1 0.4400 0.2335 0.5828 1\n O O29 1 0.2677 0.0610 0.9183 1\n O O30 1 0.2335 0.5828 0.4400 1\n O O31 1 0.0078 0.8020 0.6172 1\n O O32 1 0.5075 0.1164 0.3025 1\n O O33 1 0.0610 0.9183 0.2677 1\n O O34 1 0.3025 0.5075 0.1164 1\n O O35 1 0.1164 0.3025 0.5075 1\n", "output": "data_image0\n_chemical_formula_structural CrFe3Sb2P6O24\n_chemical_formula_sum \"Cr1 Fe3 Sb2 P6 O24\"\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.1455 0.1455 0.1455 1.0000\n Fe Fe1 1.0000 0.8506 0.8506 0.8506 1.0000\n Fe Fe2 1.0000 0.3675 0.8864 0.9549 1.0000\n Fe Fe3 1.0000 0.5992 0.6760 0.4737 1.0000\n Sb Sb1 1.0000 0.2631 0.1317 0.3501 1.0000\n Sb Sb2 1.0000 0.5004 0.5004 0.5004 1.0000\n P P1 1.0000 0.9605 0.2503 0.5380 1.0000\n P P2 1.0000 0.4081 0.4590 0.0018 1.0000\n P P3 1.0000 0.9944 0.1928 0.7985 1.0000\n P P4 1.0000 0.7507 0.4594 0.0415 1.0000\n P P5 1.0000 0.5578 0.1037 0.4246 1.0000\n P P6 1.0000 0.0415 0.7507 0.4594 1.0000\n O O1 1.0000 0.5821 0.7321 0.0400 1.0000\n O O2 1.0000 0.3558 0.1326 0.9045 1.0000\n O O3 1.0000 0.9405 0.0827 0.7332 1.0000\n O O4 1.0000 0.4912 0.8839 0.6996 1.0000\n O O5 1.0000 0.9918 0.1991 0.3823 1.0000\n O O6 1.0000 0.7668 0.4170 0.5608 1.0000\n O O7 1.0000 0.7332 0.9405 0.0827 1.0000\n O O8 1.0000 0.2974 0.6507 0.0403 1.0000\n O O9 1.0000 0.8020 0.6172 0.0078 1.0000\n O O10 1.0000 0.0939 0.0116 0.9382 1.0000\n O O11 1.0000 0.9183 0.2677 0.0610 1.0000\n O O12 1.0000 0.7031 0.1574 0.4128 1.0000\n O O13 1.0000 0.3823 0.9918 0.1991 1.0000\n O O14 1.0000 0.0318 0.1344 0.6373 1.0000\n O O15 1.0000 0.5828 0.4400 0.2335 1.0000\n O O16 1.0000 0.1991 0.3823 0.9918 1.0000\n O O17 1.0000 0.6695 0.9113 0.3887 1.0000\n O O18 1.0000 0.4675 0.2523 0.2680 1.0000\n O O19 1.0000 0.2335 0.5828 0.4400 1.0000\n O O20 1.0000 0.0078 0.8020 0.6172 1.0000\n O O21 1.0000 0.4748 0.6800 0.7275 1.0000\n O O22 1.0000 0.0610 0.9183 0.2677 1.0000\n O O23 1.0000 0.6110 0.4302 0.5254 1.0000\n O O24 1.0000 0.3859 0.8285 0.3882 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c71e0461-740f-4e52-b637-4709098841a8", "mp_id": "mp-776097", "action_prompt": "Rotate all surrounding atoms within 2.7271 angstrom of the center atom at index 0 by 159.8120 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf12 O24'\n_cell_volume 442.8407\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0026 0.3485 0.0842 1\n Hf Hf1 1 0.0000 0.0233 0.2500 1\n Hf Hf2 1 0.9974 0.3485 0.4158 1\n Hf Hf3 1 0.0000 0.9767 0.7500 1\n Hf Hf4 1 0.0026 0.6515 0.5842 1\n Hf Hf5 1 0.9974 0.6515 0.9158 1\n Hf Hf6 1 0.4974 0.1515 0.5842 1\n Hf Hf7 1 0.5000 0.5233 0.2500 1\n Hf Hf8 1 0.5026 0.1515 0.9158 1\n Hf Hf9 1 0.5000 0.4767 0.7500 1\n Hf Hf10 1 0.5026 0.8485 0.4158 1\n Hf Hf11 1 0.4974 0.8485 0.0842 1\n O O12 1 0.2044 0.6298 0.0301 1\n O O13 1 0.2044 0.3702 0.5301 1\n O O14 1 0.2786 0.1910 0.6957 1\n O O15 1 0.2786 0.8090 0.1957 1\n O O16 1 0.2123 0.0726 0.3623 1\n O O17 1 0.2123 0.9274 0.8623 1\n O O18 1 0.2877 0.5726 0.3623 1\n O O19 1 0.2877 0.4274 0.8623 1\n O O20 1 0.2214 0.3090 0.1957 1\n O O21 1 0.2214 0.6910 0.6957 1\n O O22 1 0.2956 0.1298 0.0301 1\n O O23 1 0.2956 0.8702 0.5301 1\n O O24 1 0.7044 0.8702 0.9699 1\n O O25 1 0.7044 0.1298 0.4699 1\n O O26 1 0.7786 0.3090 0.3043 1\n O O27 1 0.7786 0.6910 0.8043 1\n O O28 1 0.7123 0.4274 0.6377 1\n O O29 1 0.7123 0.5726 0.1377 1\n O O30 1 0.7877 0.9274 0.6377 1\n O O31 1 0.7877 0.0726 0.1377 1\n O O32 1 0.7214 0.1910 0.8043 1\n O O33 1 0.7214 0.8090 0.3043 1\n O O34 1 0.7956 0.3702 0.9699 1\n O O35 1 0.7956 0.6298 0.4699 1\n", "output": "data_image0\n_chemical_formula_structural Hf12O24\n_chemical_formula_sum \"Hf12 O24\"\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.0026 0.3485 0.0842 1.0000\n Hf Hf2 1.0000 0.0000 0.0233 0.2500 1.0000\n Hf Hf3 1.0000 0.9974 0.3485 0.4158 1.0000\n Hf Hf4 1.0000 0.0000 0.9767 0.7500 1.0000\n Hf Hf5 1.0000 0.0026 0.6515 0.5842 1.0000\n Hf Hf6 1.0000 0.9974 0.6515 0.9158 1.0000\n Hf Hf7 1.0000 0.4974 0.1515 0.5842 1.0000\n Hf Hf8 1.0000 0.5000 0.5233 0.2500 1.0000\n Hf Hf9 1.0000 0.5026 0.1515 0.9158 1.0000\n Hf Hf10 1.0000 0.5000 0.4767 0.7500 1.0000\n Hf Hf11 1.0000 0.5026 0.8485 0.4158 1.0000\n Hf Hf12 1.0000 0.4974 0.8485 0.0842 1.0000\n O O1 1.0000 0.9299 0.0265 0.0301 1.0000\n O O2 1.0000 0.2044 0.3702 0.5301 1.0000\n O O3 1.0000 0.2786 0.1910 0.6957 1.0000\n O O4 1.0000 0.2786 0.8090 0.1957 1.0000\n O O5 1.0000 0.2123 0.0726 0.3623 1.0000\n O O6 1.0000 0.2123 0.9274 0.8623 1.0000\n O O7 1.0000 0.2877 0.5726 0.3623 1.0000\n O O8 1.0000 0.2877 0.4274 0.8623 1.0000\n O O9 1.0000 0.7808 0.3227 0.1957 1.0000\n O O10 1.0000 0.2214 0.6910 0.6957 1.0000\n O O11 1.0000 0.6368 0.4696 0.0301 1.0000\n O O12 1.0000 0.2956 0.8702 0.5301 1.0000\n O O13 1.0000 0.7044 0.8702 0.9699 1.0000\n O O14 1.0000 0.7044 0.1298 0.4699 1.0000\n O O15 1.0000 0.7786 0.3090 0.3043 1.0000\n O O16 1.0000 0.7786 0.6910 0.8043 1.0000\n O O17 1.0000 0.7123 0.4274 0.6377 1.0000\n O O18 1.0000 0.4294 0.9345 0.1377 1.0000\n O O19 1.0000 0.7877 0.9274 0.6377 1.0000\n O O20 1.0000 0.1512 0.3821 0.1377 1.0000\n O O21 1.0000 0.7214 0.1910 0.8043 1.0000\n O O22 1.0000 0.7214 0.8090 0.3043 1.0000\n O O23 1.0000 0.2672 0.1005 0.9699 1.0000\n O O24 1.0000 0.7956 0.6298 0.4699 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "285ed055-725e-4296-8fa5-f6dc4ad0e7a6", "mp_id": "mp-776529", "action_prompt": "Rotate all surrounding atoms within 2.8316 angstrom of the center atom at index 24 by 168.1364 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NaLiMn2Fe4(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiMn2Fe4(PO4)6\n_chemical_formula_sum 'Na1 Li1 Mn2 Fe4 P6 O24'\n_cell_volume 448.0015\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0014 0.4983 0.5009 1\n Li Li1 1 0.7535 0.0108 0.9901 1\n Mn Mn2 1 0.2528 0.2699 0.7299 1\n Mn Mn3 1 0.7459 0.7231 0.2773 1\n Fe Fe4 1 0.3648 0.9345 0.6217 1\n Fe Fe5 1 0.8719 0.6300 0.9330 1\n Fe Fe6 1 0.1359 0.3761 0.0676 1\n Fe Fe7 1 0.6273 0.0656 0.3718 1\n P P8 1 0.3750 0.6566 0.8693 1\n P P9 1 0.8701 0.8661 0.6515 1\n P P10 1 0.2486 0.7129 0.2854 1\n P P11 1 0.7510 0.2866 0.7152 1\n P P12 1 0.1207 0.1326 0.3455 1\n P P13 1 0.6337 0.3471 0.1312 1\n O O14 1 0.1033 0.9950 0.6658 1\n O O15 1 0.1869 0.6098 0.9550 1\n O O16 1 0.4051 0.8299 0.8199 1\n O O17 1 0.6070 0.6691 0.9979 1\n O O18 1 0.6793 0.9504 0.5947 1\n O O19 1 0.8753 0.8225 0.8224 1\n O O20 1 0.3100 0.5254 0.7272 1\n O O21 1 0.2368 0.7418 0.4587 1\n O O22 1 0.0304 0.7370 0.1691 1\n O O23 1 0.4671 0.8301 0.2643 1\n O O24 1 0.8275 0.7211 0.5295 1\n O O25 1 0.7461 0.4618 0.7431 1\n O O26 1 0.2572 0.5378 0.2586 1\n O O27 1 0.1681 0.2746 0.4724 1\n O O28 1 0.5351 0.1673 0.7404 1\n O O29 1 0.9660 0.2574 0.8337 1\n O O30 1 0.7602 0.2568 0.5418 1\n O O31 1 0.6937 0.4731 0.2766 1\n O O32 1 0.0940 0.1782 0.1720 1\n O O33 1 0.3158 0.0515 0.3978 1\n O O34 1 0.3987 0.3361 0.0076 1\n O O35 1 0.6256 0.1759 0.1786 1\n O O36 1 0.8178 0.3988 0.0428 1\n O O37 1 0.8904 0.9989 0.3291 1\n", "output": "data_image0\n_chemical_formula_structural NaLiMn2Fe4P6O24\n_chemical_formula_sum \"Na1 Li1 Mn2 Fe4 P6 O24\"\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2070 0.9396 0.6026 1.0000\n Li Li1 1.0000 0.7535 0.0108 0.9901 1.0000\n Mn Mn1 1.0000 0.2528 0.2699 0.7299 1.0000\n Mn Mn2 1.0000 0.9156 0.6664 0.7686 1.0000\n Fe Fe1 1.0000 0.3648 0.9345 0.6217 1.0000\n Fe Fe2 1.0000 0.8719 0.6300 0.9330 1.0000\n Fe Fe3 1.0000 0.1359 0.3761 0.0676 1.0000\n Fe Fe4 1.0000 0.6273 0.0656 0.3718 1.0000\n P P1 1.0000 0.3750 0.6566 0.8693 1.0000\n P P2 1.0000 0.6661 0.6005 0.3837 1.0000\n P P3 1.0000 0.2486 0.7129 0.2854 1.0000\n P P4 1.0000 0.7510 0.2866 0.7152 1.0000\n P P5 1.0000 0.1207 0.1326 0.3455 1.0000\n P P6 1.0000 0.6337 0.3471 0.1312 1.0000\n O O1 1.0000 0.7818 0.4736 0.3435 1.0000\n O O2 1.0000 0.1869 0.6098 0.9550 1.0000\n O O3 1.0000 0.4051 0.8299 0.8199 1.0000\n O O4 1.0000 0.6070 0.6691 0.9979 1.0000\n O O5 1.0000 0.4434 0.5037 0.4202 1.0000\n O O6 1.0000 0.5915 0.6801 0.2304 1.0000\n O O7 1.0000 0.3100 0.5254 0.7272 1.0000\n O O8 1.0000 0.2368 0.7418 0.4587 1.0000\n O O9 1.0000 0.0304 0.7370 0.1691 1.0000\n O O10 1.0000 0.4671 0.8301 0.2643 1.0000\n O O11 1.0000 0.8275 0.7211 0.5295 1.0000\n O O12 1.0000 0.7461 0.4618 0.7431 1.0000\n O O13 1.0000 0.2572 0.5378 0.2586 1.0000\n O O14 1.0000 0.1681 0.2746 0.4724 1.0000\n O O15 1.0000 0.5351 0.1673 0.7404 1.0000\n O O16 1.0000 0.9660 0.2574 0.8337 1.0000\n O O17 1.0000 0.7602 0.2568 0.5418 1.0000\n O O18 1.0000 0.0726 0.9182 0.8208 1.0000\n O O19 1.0000 0.0940 0.1782 0.1720 1.0000\n O O20 1.0000 0.3158 0.0515 0.3978 1.0000\n O O21 1.0000 0.3987 0.3361 0.0076 1.0000\n O O22 1.0000 0.6256 0.1759 0.1786 1.0000\n O O23 1.0000 0.8178 0.3988 0.0428 1.0000\n O O24 1.0000 0.8904 0.9989 0.3291 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "98942bed-e1f5-444b-9051-78c767a73e3e", "mp_id": "mp-7767", "action_prompt": "Rotate all surrounding atoms within 3.0389 angstrom of the center atom at index 6 by 273.8412 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbAgF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgF3\n_chemical_formula_sum 'Rb2 Ag2 F6'\n_cell_volume 165.1502\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.2500 0.2500 1\n Rb Rb1 1 0.0000 0.7500 0.7500 1\n Ag Ag2 1 0.5000 0.5000 0.0000 1\n Ag Ag3 1 0.5000 0.0000 0.5000 1\n F F4 1 0.0161 0.2581 0.7581 1\n F F5 1 0.5000 0.7581 0.7419 1\n F F6 1 0.5000 0.2419 0.2581 1\n F F7 1 0.9839 0.7419 0.2419 1\n F F8 1 0.5000 0.7500 0.2500 1\n F F9 1 0.5000 0.2500 0.7500 1\n", "output": "data_image0\n_chemical_formula_structural Rb2Ag2F6\n_chemical_formula_sum \"Rb2 Ag2 F6\"\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.2500 0.2500 1.0000\n Rb Rb2 1.0000 0.0000 0.7500 0.7500 1.0000\n Ag Ag1 1.0000 0.8703 0.5809 0.2408 1.0000\n Ag Ag2 1.0000 0.1528 0.9241 0.2743 1.0000\n F F1 1.0000 0.0161 0.2581 0.7581 1.0000\n F F2 1.0000 0.5000 0.7581 0.7419 1.0000\n F F3 1.0000 0.5000 0.2419 0.2581 1.0000\n F F4 1.0000 0.9839 0.7419 0.2419 1.0000\n F F5 1.0000 0.5420 0.6506 0.9542 1.0000\n F F6 1.0000 0.8245 0.9938 0.9877 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "51ea8aa4-7707-4b05-9f81-c15c9d322e2f", "mp_id": "mp-776873", "action_prompt": "Rotate all surrounding atoms within 3.0847 angstrom of the center atom at index 17 by 48.0394 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr16 O24'\n_cell_volume 399.8815\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9980 0.0017 0.0014 1\n Cr Cr1 1 0.9980 0.0017 0.5014 1\n Cr Cr2 1 0.9980 0.5017 0.0014 1\n Cr Cr3 1 0.9980 0.5017 0.5014 1\n Cr Cr4 1 0.9980 0.2517 0.2903 1\n Cr Cr5 1 0.9980 0.2517 0.7903 1\n Cr Cr6 1 0.4980 0.5406 0.7514 1\n Cr Cr7 1 0.4979 0.4628 0.2514 1\n Cr Cr8 1 0.4201 0.2906 0.0403 1\n Cr Cr9 1 0.4202 0.7905 0.5403 1\n Cr Cr10 1 0.5759 0.7128 0.9624 1\n Cr Cr11 1 0.5759 0.2127 0.4624 1\n Cr Cr12 1 0.4980 0.9628 0.2515 1\n Cr Cr13 1 0.4980 0.0406 0.7514 1\n Cr Cr14 1 0.9980 0.7517 0.7125 1\n Cr Cr15 1 0.9980 0.7517 0.2125 1\n O O16 1 0.1827 0.5499 0.2744 1\n O O17 1 0.1828 0.7687 0.7745 1\n O O18 1 0.1827 0.0499 0.5436 1\n O O19 1 0.1828 0.2687 0.0436 1\n O O20 1 0.2671 0.9595 0.2263 1\n O O21 1 0.2672 0.2747 0.7262 1\n O O22 1 0.2671 0.7748 0.0074 1\n O O23 1 0.2672 0.4595 0.5074 1\n O O24 1 0.2792 0.9956 0.7684 1\n O O25 1 0.2792 0.2265 0.2684 1\n O O26 1 0.2792 0.4956 0.9532 1\n O O27 1 0.2792 0.7265 0.4532 1\n O O28 1 0.7168 0.7769 0.7343 1\n O O29 1 0.7169 0.0077 0.2343 1\n O O30 1 0.7168 0.2769 0.5496 1\n O O31 1 0.7168 0.5077 0.0496 1\n O O32 1 0.7289 0.7286 0.2766 1\n O O33 1 0.7289 0.0439 0.7766 1\n O O34 1 0.7289 0.2286 0.9953 1\n O O35 1 0.7289 0.5439 0.4954 1\n O O36 1 0.8132 0.4535 0.7284 1\n O O37 1 0.8132 0.2347 0.2283 1\n O O38 1 0.8132 0.7347 0.9592 1\n O O39 1 0.8133 0.9534 0.4592 1\n", "output": "data_image0\n_chemical_formula_structural Cr16O24\n_chemical_formula_sum \"Cr16 O24\"\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.1500 0.2261 0.4502 1.0000\n Cr Cr2 1.0000 0.9980 0.0017 0.5014 1.0000\n Cr Cr3 1.0000 0.9980 0.5017 0.0014 1.0000\n Cr Cr4 1.0000 0.9980 0.5017 0.5014 1.0000\n Cr Cr5 1.0000 0.9980 0.2517 0.2903 1.0000\n Cr Cr6 1.0000 0.9980 0.2517 0.7903 1.0000\n Cr Cr7 1.0000 0.5620 0.4771 0.6244 1.0000\n Cr Cr8 1.0000 0.4979 0.4628 0.2514 1.0000\n Cr Cr9 1.0000 0.4201 0.2906 0.0403 1.0000\n Cr Cr10 1.0000 0.2560 0.7857 0.5306 1.0000\n Cr Cr11 1.0000 0.5759 0.7128 0.9624 1.0000\n Cr Cr12 1.0000 0.5759 0.2127 0.4624 1.0000\n Cr Cr13 1.0000 0.4980 0.9628 0.2515 1.0000\n Cr Cr14 1.0000 0.4980 0.0406 0.7514 1.0000\n Cr Cr15 1.0000 0.3817 0.4147 0.0385 1.0000\n Cr Cr16 1.0000 0.9980 0.7517 0.2125 1.0000\n O O1 1.0000 0.1827 0.5499 0.2744 1.0000\n O O2 1.0000 0.1828 0.7687 0.7745 1.0000\n O O3 1.0000 0.1827 0.0499 0.5436 1.0000\n O O4 1.0000 0.1828 0.2687 0.0436 1.0000\n O O5 1.0000 0.2671 0.9595 0.2263 1.0000\n O O6 1.0000 0.2672 0.2747 0.7262 1.0000\n O O7 1.0000 0.3022 0.0945 0.6468 1.0000\n O O8 1.0000 0.2672 0.4595 0.5074 1.0000\n O O9 1.0000 0.4148 0.8856 0.5484 1.0000\n O O10 1.0000 0.2792 0.2265 0.2684 1.0000\n O O11 1.0000 0.4663 0.4507 0.8634 1.0000\n O O12 1.0000 0.8932 0.8462 0.6925 1.0000\n O O13 1.0000 0.7168 0.7769 0.7343 1.0000\n O O14 1.0000 0.0168 0.2490 0.7169 1.0000\n O O15 1.0000 0.7168 0.2769 0.5496 1.0000\n O O16 1.0000 0.7168 0.5077 0.0496 1.0000\n O O17 1.0000 0.7289 0.7286 0.2766 1.0000\n O O18 1.0000 0.7681 0.0142 0.7173 1.0000\n O O19 1.0000 0.1293 0.0402 0.6186 1.0000\n O O20 1.0000 0.5887 0.4944 0.3964 1.0000\n O O21 1.0000 0.8132 0.4535 0.7284 1.0000\n O O22 1.0000 0.8132 0.2347 0.2283 1.0000\n O O23 1.0000 0.4102 0.3712 0.2322 1.0000\n O O24 1.0000 0.8133 0.9534 0.4592 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2846fbec-e825-4677-bfa8-d532672c94f6", "mp_id": "mp-777288", "action_prompt": "Rotate all surrounding atoms within 3.8461 angstrom of the center atom at index 24 by 204.9041 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5V6O5F19\n_chemical_formula_sum 'Li5 V6 O5 F19'\n_cell_volume 444.9267\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7146 0.0239 0.5063 1\n Li Li1 1 0.9584 0.2205 0.7890 1\n Li Li2 1 0.8272 0.6254 0.1738 1\n Li Li3 1 0.2920 0.5187 0.4883 1\n Li Li4 1 0.0333 0.6528 0.8904 1\n V V5 1 0.5087 0.4919 0.9999 1\n V V6 1 0.0273 0.3608 0.3342 1\n V V7 1 0.9826 0.0325 0.0007 1\n V V8 1 0.4658 0.1888 0.6718 1\n V V9 1 0.5218 0.8097 0.3278 1\n V V10 1 0.9755 0.6998 0.6636 1\n O O11 1 0.2095 0.3601 0.6877 1\n O O12 1 0.2840 0.5496 0.3537 1\n O O13 1 0.7820 0.6111 0.3131 1\n O O14 1 0.7914 0.3036 0.9790 1\n O O15 1 0.7816 0.9485 0.6453 1\n F F16 1 0.2996 0.1902 0.0230 1\n F F17 1 0.2204 0.0447 0.3546 1\n F F18 1 0.7195 0.1096 0.3206 1\n F F19 1 0.4309 0.2057 0.5517 1\n F F20 1 0.0828 0.0164 0.8859 1\n F F21 1 0.0746 0.3712 0.2211 1\n F F22 1 0.9318 0.2830 0.4496 1\n F F23 1 0.5854 0.4763 0.1116 1\n F F24 1 0.6167 0.1203 0.7776 1\n F F25 1 0.1868 0.6871 0.0187 1\n F F26 1 0.7163 0.4568 0.6398 1\n F F27 1 0.9199 0.5802 0.7827 1\n F F28 1 0.3846 0.5367 0.8906 1\n F F29 1 0.9085 0.9452 0.1127 1\n F F30 1 0.0965 0.7158 0.5533 1\n F F31 1 0.5708 0.7725 0.4494 1\n F F32 1 0.4245 0.8843 0.2203 1\n F F33 1 0.2814 0.8660 0.6972 1\n F F34 1 0.7022 0.8062 0.9730 1\n", "output": "data_image0\n_chemical_formula_structural Li5V6O5F19\n_chemical_formula_sum \"Li5 V6 O5 F19\"\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7146 0.0239 0.5063 1.0000\n Li Li2 1.0000 0.9590 0.0073 0.7823 1.0000\n Li Li3 1.0000 0.8272 0.6254 0.1738 1.0000\n Li Li4 1.0000 0.2920 0.5187 0.4883 1.0000\n Li Li5 1.0000 0.0370 0.4529 0.7594 1.0000\n V V1 1.0000 0.5087 0.4919 0.9999 1.0000\n V V2 1.0000 0.0273 0.3608 0.3342 1.0000\n V V3 1.0000 0.9826 0.0325 0.0007 1.0000\n V V4 1.0000 0.4646 0.1889 0.8755 1.0000\n V V5 1.0000 0.5218 0.8097 0.3278 1.0000\n V V6 1.0000 0.9761 0.6979 0.9550 1.0000\n O O1 1.0000 0.2091 0.0003 0.8866 1.0000\n O O2 1.0000 0.2840 0.5496 0.3537 1.0000\n O O3 1.0000 0.7820 0.6111 0.3131 1.0000\n O O4 1.0000 0.7951 0.6817 0.6360 1.0000\n O O5 1.0000 0.7830 0.4775 0.0056 1.0000\n F F1 1.0000 0.2996 0.1902 0.0230 1.0000\n F F2 1.0000 0.2204 0.0447 0.3546 1.0000\n F F3 1.0000 0.7195 0.1096 0.3206 1.0000\n F F4 1.0000 0.4280 0.3265 0.9779 1.0000\n F F5 1.0000 0.0839 0.0831 0.6726 1.0000\n F F6 1.0000 0.0746 0.3712 0.2211 1.0000\n F F7 1.0000 0.9318 0.2830 0.4496 1.0000\n F F8 1.0000 0.5854 0.4763 0.1116 1.0000\n F F9 1.0000 0.6167 0.1203 0.7776 1.0000\n F F10 1.0000 0.1868 0.6871 0.0187 1.0000\n F F11 1.0000 0.7157 0.9670 0.9402 1.0000\n F F12 1.0000 0.9218 0.6623 0.8388 1.0000\n F F13 1.0000 0.3878 0.5665 0.7428 1.0000\n F F14 1.0000 0.9085 0.9452 0.1127 1.0000\n F F15 1.0000 0.0965 0.7158 0.5533 1.0000\n F F16 1.0000 0.5708 0.7725 0.4494 1.0000\n F F17 1.0000 0.4245 0.8843 0.2203 1.0000\n F F18 1.0000 0.2832 0.4917 0.9507 1.0000\n F F19 1.0000 0.7077 0.1962 0.7126 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1d03f8e4-4f6f-4f4e-bbe0-96b8469f87de", "mp_id": "mp-777458", "action_prompt": "Rotate all surrounding atoms within 2.2332 angstrom of the center atom at index 23 by 279.1493 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn6O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum 'Mn12 O10 F14'\n_cell_volume 422.3250\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0960 0.0033 0.0134 1\n Mn Mn1 1 0.9305 0.5067 0.1658 1\n Mn Mn2 1 0.0895 0.9486 0.3375 1\n Mn Mn3 1 0.9236 0.4985 0.5011 1\n Mn Mn4 1 0.1343 0.9821 0.6721 1\n Mn Mn5 1 0.9189 0.4943 0.8317 1\n Mn Mn6 1 0.4328 0.0148 0.1605 1\n Mn Mn7 1 0.4526 0.5121 0.0006 1\n Mn Mn8 1 0.4480 0.5168 0.6624 1\n Mn Mn9 1 0.4650 0.0029 0.4955 1\n Mn Mn10 1 0.4374 0.5241 0.3223 1\n Mn Mn11 1 0.4523 0.0258 0.8249 1\n O O12 1 0.2057 0.7416 0.0840 1\n O O13 1 0.2091 0.7249 0.4208 1\n O O14 1 0.2008 0.7386 0.7561 1\n O O15 1 0.3213 0.2368 0.0752 1\n O O16 1 0.3130 0.7804 0.2534 1\n O O17 1 0.3689 0.8049 0.5963 1\n O O18 1 0.3606 0.2193 0.7310 1\n O O19 1 0.6218 0.3137 0.8953 1\n O O20 1 0.6196 0.3158 0.5644 1\n O O21 1 0.6023 0.3066 0.2278 1\n F F22 1 0.1096 0.2553 0.2587 1\n F F23 1 0.1348 0.2505 0.5821 1\n F F24 1 0.1421 0.2621 0.9123 1\n F F25 1 0.4056 0.8120 0.9263 1\n F F26 1 0.3875 0.2193 0.3987 1\n F F27 1 0.6759 0.7277 0.0969 1\n F F28 1 0.6759 0.6792 0.4317 1\n F F29 1 0.6705 0.6933 0.7657 1\n F F30 1 0.8779 0.1523 0.4198 1\n F F31 1 0.8307 0.2289 0.0648 1\n F F32 1 0.8822 0.1709 0.7406 1\n F F33 1 0.8895 0.7782 0.6071 1\n F F34 1 0.8999 0.7746 0.9356 1\n F F35 1 0.8140 0.7831 0.2673 1\n", "output": "data_image0\n_chemical_formula_structural Mn12O10F14\n_chemical_formula_sum \"Mn12 O10 F14\"\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0960 0.0033 0.0134 1.0000\n Mn Mn2 1.0000 0.9305 0.5067 0.1658 1.0000\n Mn Mn3 1.0000 0.0895 0.9486 0.3375 1.0000\n Mn Mn4 1.0000 0.9236 0.4985 0.5011 1.0000\n Mn Mn5 1.0000 0.0394 0.1772 0.8297 1.0000\n Mn Mn6 1.0000 0.9189 0.4943 0.8317 1.0000\n Mn Mn7 1.0000 0.4328 0.0148 0.1605 1.0000\n Mn Mn8 1.0000 0.4526 0.5121 0.0006 1.0000\n Mn Mn9 1.0000 0.4480 0.5168 0.6624 1.0000\n Mn Mn10 1.0000 0.4650 0.0029 0.4955 1.0000\n Mn Mn11 1.0000 0.4374 0.5241 0.3223 1.0000\n Mn Mn12 1.0000 0.4523 0.0258 0.8249 1.0000\n O O1 1.0000 0.2057 0.7416 0.0840 1.0000\n O O2 1.0000 0.2091 0.7249 0.4208 1.0000\n O O3 1.0000 0.2008 0.7386 0.7561 1.0000\n O O4 1.0000 0.3213 0.2368 0.0752 1.0000\n O O5 1.0000 0.3130 0.7804 0.2534 1.0000\n O O6 1.0000 0.3689 0.8049 0.5963 1.0000\n O O7 1.0000 0.3606 0.2193 0.7310 1.0000\n O O8 1.0000 0.6218 0.3137 0.8953 1.0000\n O O9 1.0000 0.6196 0.3158 0.5644 1.0000\n O O10 1.0000 0.6023 0.3066 0.2278 1.0000\n F F1 1.0000 0.1096 0.2553 0.2587 1.0000\n F F2 1.0000 0.1348 0.2505 0.5821 1.0000\n F F3 1.0000 0.1421 0.2621 0.9123 1.0000\n F F4 1.0000 0.4056 0.8120 0.9263 1.0000\n F F5 1.0000 0.3875 0.2193 0.3987 1.0000\n F F6 1.0000 0.6759 0.7277 0.0969 1.0000\n F F7 1.0000 0.6759 0.6792 0.4317 1.0000\n F F8 1.0000 0.6705 0.6933 0.7657 1.0000\n F F9 1.0000 0.8779 0.1523 0.4198 1.0000\n F F10 1.0000 0.8307 0.2289 0.0648 1.0000\n F F11 1.0000 0.8822 0.1709 0.7406 1.0000\n F F12 1.0000 0.8895 0.7782 0.6071 1.0000\n F F13 1.0000 0.8999 0.7746 0.9356 1.0000\n F F14 1.0000 0.8140 0.7831 0.2673 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3ffdcf53-71f0-4b15-8da3-07e5fd5d8d35", "mp_id": "mp-777764", "action_prompt": "Rotate all surrounding atoms within 3.8627 angstrom of the center atom at index 30 by 186.7566 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFeP3H8O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP3H8O13\n_chemical_formula_sum 'Li2 Fe2 P6 H16 O26'\n_cell_volume 513.7367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Fe Fe2 1 0.8149 0.8076 0.7622 1\n Fe Fe3 1 0.1851 0.1924 0.2378 1\n P P4 1 0.3275 0.8056 0.7429 1\n P P5 1 0.2382 0.8055 0.4779 1\n P P6 1 0.5956 0.4622 0.7309 1\n P P7 1 0.4044 0.5378 0.2691 1\n P P8 1 0.7618 0.1945 0.5221 1\n P P9 1 0.6725 0.1944 0.2571 1\n H H10 1 0.3593 0.9824 0.9676 1\n H H11 1 0.8189 0.8181 0.4305 1\n H H12 1 0.3090 0.8638 0.1035 1\n H H13 1 0.9203 0.7413 0.2051 1\n H H14 1 0.6903 0.6943 0.3987 1\n H H15 1 0.8572 0.6630 0.0095 1\n H H16 1 0.6499 0.6255 0.0035 1\n H H17 1 0.0998 0.6599 0.0842 1\n H H18 1 0.9002 0.3401 0.9158 1\n H H19 1 0.3501 0.3745 0.9965 1\n H H20 1 0.1428 0.3370 0.9905 1\n H H21 1 0.3097 0.3057 0.6013 1\n H H22 1 0.0797 0.2587 0.7949 1\n H H23 1 0.6910 0.1362 0.8965 1\n H H24 1 0.1811 0.1819 0.5695 1\n H H25 1 0.6407 0.0176 0.0324 1\n O O26 1 0.4779 0.8780 0.7910 1\n O O27 1 0.2705 0.9857 0.0632 1\n O O28 1 0.1925 0.9602 0.3811 1\n O O29 1 0.3630 0.8603 0.5760 1\n O O30 1 0.1114 0.8540 0.8138 1\n O O31 1 0.9760 0.7475 0.1015 1\n O O32 1 0.8270 0.7137 0.3797 1\n O O33 1 0.7870 0.6263 0.9450 1\n O O34 1 0.7617 0.5648 0.6744 1\n O O35 1 0.0758 0.7125 0.5652 1\n O O36 1 0.4155 0.6551 0.3931 1\n O O37 1 0.3816 0.5897 0.7462 1\n O O38 1 0.4133 0.6516 0.1364 1\n O O39 1 0.5867 0.3484 0.8636 1\n O O40 1 0.6184 0.4103 0.2538 1\n O O41 1 0.5845 0.3449 0.6069 1\n O O42 1 0.9242 0.2875 0.4348 1\n O O43 1 0.2383 0.4352 0.3256 1\n O O44 1 0.2130 0.3737 0.0550 1\n O O45 1 0.1730 0.2863 0.6203 1\n O O46 1 0.0240 0.2525 0.8985 1\n O O47 1 0.8886 0.1460 0.1862 1\n O O48 1 0.6370 0.1397 0.4240 1\n O O49 1 0.8075 0.0398 0.6189 1\n O O50 1 0.7295 0.0143 0.9368 1\n O O51 1 0.5221 0.1220 0.2090 1\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2P6H16O26\n_chemical_formula_sum \"Li2 Fe2 P6 H16 O26\"\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4684 0.8898 0.6754 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.4481 0.8047 0.8061 1.0000\n Fe Fe2 1.0000 0.1851 0.1924 0.2378 1.0000\n P P1 1.0000 0.9145 0.7973 0.8686 1.0000\n P P2 1.0000 0.9628 0.7614 0.1485 1.0000\n P P3 1.0000 0.5956 0.4622 0.7309 1.0000\n P P4 1.0000 0.4044 0.5378 0.2691 1.0000\n P P5 1.0000 0.7618 0.1945 0.5221 1.0000\n P P6 1.0000 0.6725 0.1944 0.2571 1.0000\n H H1 1.0000 0.8402 0.0045 0.6318 1.0000\n H H2 1.0000 0.8189 0.8181 0.4305 1.0000\n H H3 1.0000 0.8167 0.7703 0.5255 1.0000\n H H4 1.0000 0.2962 0.6647 0.3701 1.0000\n H H5 1.0000 0.6903 0.6943 0.3987 1.0000\n H H6 1.0000 0.3626 0.5598 0.5779 1.0000\n H H7 1.0000 0.6499 0.6255 0.0035 1.0000\n H H8 1.0000 0.1022 0.5623 0.5676 1.0000\n H H9 1.0000 0.9002 0.3401 0.9158 1.0000\n H H10 1.0000 0.3501 0.3745 0.9965 1.0000\n H H11 1.0000 0.1428 0.3370 0.9905 1.0000\n H H12 1.0000 0.3097 0.3057 0.6013 1.0000\n H H13 1.0000 0.3939 0.2553 0.8474 1.0000\n H H14 1.0000 0.8734 0.1496 0.6919 1.0000\n H H15 1.0000 0.2974 0.1489 0.0714 1.0000\n H H16 1.0000 0.8499 0.9154 0.5856 1.0000\n O O1 1.0000 0.7459 0.8771 0.8047 1.0000\n O O2 1.0000 0.7958 0.8867 0.5680 1.0000\n O O3 1.0000 0.1925 0.9602 0.3811 1.0000\n O O4 1.0000 0.8333 0.8300 0.0359 1.0000\n O O5 1.0000 0.1114 0.8540 0.8138 1.0000\n O O6 1.0000 0.2253 0.6574 0.4714 1.0000\n O O7 1.0000 0.8270 0.7137 0.3797 1.0000\n O O8 1.0000 0.5784 0.6474 0.6244 1.0000\n O O9 1.0000 0.7617 0.5648 0.6744 1.0000\n O O10 1.0000 0.1709 0.6790 0.0749 1.0000\n O O11 1.0000 0.4155 0.6551 0.3931 1.0000\n O O12 1.0000 0.9554 0.5819 0.8646 1.0000\n O O13 1.0000 0.4133 0.6516 0.1364 1.0000\n O O14 1.0000 0.5867 0.3484 0.8636 1.0000\n O O15 1.0000 0.6184 0.4103 0.2538 1.0000\n O O16 1.0000 0.5845 0.3449 0.6069 1.0000\n O O17 1.0000 0.9242 0.2875 0.4348 1.0000\n O O18 1.0000 0.2383 0.4352 0.3256 1.0000\n O O19 1.0000 0.2130 0.3737 0.0550 1.0000\n O O20 1.0000 0.2677 0.2602 0.0179 1.0000\n O O21 1.0000 0.4648 0.2625 0.7461 1.0000\n O O22 1.0000 0.8886 0.1460 0.1862 1.0000\n O O23 1.0000 0.6370 0.1397 0.4240 1.0000\n O O24 1.0000 0.7634 0.0168 0.9686 1.0000\n O O25 1.0000 0.8943 0.0332 0.6495 1.0000\n O O26 1.0000 0.5221 0.1220 0.2090 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8d8692a4-6328-4994-9a96-c4ad26c06010", "mp_id": "mp-778141", "action_prompt": "Rotate all surrounding atoms within 3.5308 angstrom of the center atom at index 3 by 148.3456 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Pb2O7\n_chemical_formula_sum 'Sm8 Pb8 O28'\n_cell_volume 679.1194\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8993 0.5277 0.6443 1\n Sm Sm1 1 0.3993 0.4723 0.8557 1\n Sm Sm2 1 0.6857 0.7295 0.3871 1\n Sm Sm3 1 0.1857 0.2705 0.1129 1\n Sm Sm4 1 0.8143 0.7295 0.8871 1\n Sm Sm5 1 0.3143 0.2705 0.6129 1\n Sm Sm6 1 0.6007 0.5277 0.1443 1\n Sm Sm7 1 0.1007 0.4723 0.3557 1\n Pb Pb8 1 0.8853 0.2329 0.8981 1\n Pb Pb9 1 0.3853 0.7671 0.6019 1\n Pb Pb10 1 0.1110 0.9426 0.3881 1\n Pb Pb11 1 0.6110 0.0574 0.1119 1\n Pb Pb12 1 0.3890 0.9426 0.8881 1\n Pb Pb13 1 0.8890 0.0574 0.6119 1\n Pb Pb14 1 0.6147 0.2329 0.3981 1\n Pb Pb15 1 0.1147 0.7671 0.1019 1\n O O16 1 0.6891 0.0015 0.9351 1\n O O17 1 0.2348 0.5308 0.6762 1\n O O18 1 0.1159 0.3931 0.9325 1\n O O19 1 0.0357 0.7851 0.2627 1\n O O20 1 0.6065 0.8022 0.2060 1\n O O21 1 0.6159 0.6069 0.5675 1\n O O22 1 0.9938 0.6820 0.4689 1\n O O23 1 0.7348 0.4692 0.8238 1\n O O24 1 0.3925 0.8442 0.4239 1\n O O25 1 0.4643 0.7851 0.7627 1\n O O26 1 0.1891 0.9985 0.5649 1\n O O27 1 0.8935 0.8022 0.7060 1\n O O28 1 0.8925 0.1558 0.0761 1\n O O29 1 0.5062 0.6820 0.9689 1\n O O30 1 0.4938 0.3180 0.0311 1\n O O31 1 0.1075 0.8442 0.9239 1\n O O32 1 0.1065 0.1978 0.2940 1\n O O33 1 0.8109 0.0015 0.4351 1\n O O34 1 0.5357 0.2149 0.2373 1\n O O35 1 0.6075 0.1558 0.5761 1\n O O36 1 0.2652 0.5308 0.1762 1\n O O37 1 0.0062 0.3180 0.5311 1\n O O38 1 0.3841 0.3931 0.4325 1\n O O39 1 0.3935 0.1978 0.7940 1\n O O40 1 0.9643 0.2149 0.7373 1\n O O41 1 0.8841 0.6069 0.0675 1\n O O42 1 0.7652 0.4692 0.3238 1\n O O43 1 0.3109 0.9985 0.0649 1\n", "output": "data_image0\n_chemical_formula_structural Sm8Pb8O28\n_chemical_formula_sum \"Sm8 Pb8 O28\"\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8993 0.5277 0.6443 1.0000\n Sm Sm2 1.0000 0.3993 0.4723 0.8557 1.0000\n Sm Sm3 1.0000 0.6857 0.7295 0.3871 1.0000\n Sm Sm4 1.0000 0.1857 0.2705 0.1129 1.0000\n Sm Sm5 1.0000 0.8143 0.7295 0.8871 1.0000\n Sm Sm6 1.0000 0.3143 0.2705 0.6129 1.0000\n Sm Sm7 1.0000 0.6007 0.5277 0.1443 1.0000\n Sm Sm8 1.0000 0.1007 0.4723 0.3557 1.0000\n Pb Pb1 1.0000 0.8853 0.6050 0.5125 1.0000\n Pb Pb2 1.0000 0.3853 0.7671 0.6019 1.0000\n Pb Pb3 1.0000 0.1110 0.9426 0.3881 1.0000\n Pb Pb4 1.0000 0.6110 0.4745 0.0454 1.0000\n Pb Pb5 1.0000 0.3890 0.9426 0.8881 1.0000\n Pb Pb6 1.0000 0.8890 0.0574 0.6119 1.0000\n Pb Pb7 1.0000 0.6147 0.2329 0.3981 1.0000\n Pb Pb8 1.0000 0.1147 0.7671 0.1019 1.0000\n O O1 1.0000 0.6891 0.0015 0.9351 1.0000\n O O2 1.0000 0.2348 0.5308 0.6762 1.0000\n O O3 1.0000 0.1159 0.4216 0.5380 1.0000\n O O4 1.0000 0.0357 0.7851 0.2627 1.0000\n O O5 1.0000 0.6065 0.8022 0.2060 1.0000\n O O6 1.0000 0.6159 0.6069 0.5675 1.0000\n O O7 1.0000 0.9938 0.6820 0.4689 1.0000\n O O8 1.0000 0.7348 0.4692 0.8238 1.0000\n O O9 1.0000 0.3925 0.8442 0.4239 1.0000\n O O10 1.0000 0.4643 0.7851 0.7627 1.0000\n O O11 1.0000 0.1891 0.9985 0.5649 1.0000\n O O12 1.0000 0.8935 0.8022 0.7060 1.0000\n O O13 1.0000 0.8925 0.4126 0.1037 1.0000\n O O14 1.0000 0.5062 0.6820 0.9689 1.0000\n O O15 1.0000 0.4938 0.2983 0.1894 1.0000\n O O16 1.0000 0.1075 0.8442 0.9239 1.0000\n O O17 1.0000 0.1065 0.1780 0.9539 1.0000\n O O18 1.0000 0.8109 0.0015 0.4351 1.0000\n O O19 1.0000 0.5357 0.2124 0.0018 1.0000\n O O20 1.0000 0.6075 0.1558 0.5761 1.0000\n O O21 1.0000 0.2652 0.9658 0.1487 1.0000\n O O22 1.0000 0.0062 0.3180 0.5311 1.0000\n O O23 1.0000 0.3841 0.3931 0.4325 1.0000\n O O24 1.0000 0.3935 0.1978 0.7940 1.0000\n O O25 1.0000 0.9643 0.2149 0.7373 1.0000\n O O26 1.0000 0.8841 0.9903 0.2545 1.0000\n O O27 1.0000 0.7652 0.4692 0.3238 1.0000\n O O28 1.0000 0.3109 0.6194 0.3818 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c532c17d-24e4-44b3-9215-06ba64e9ff06", "mp_id": "mp-778158", "action_prompt": "Rotate all surrounding atoms within 3.0180 angstrom of the center atom at index 1 by 160.1737 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8Mn3Fe5(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn3Fe5(BO3)8\n_chemical_formula_sum 'Li8 Mn3 Fe5 B8 O24'\n_cell_volume 495.9528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6778 0.6528 0.3333 1\n Li Li1 1 0.6521 0.6758 0.0848 1\n Li Li2 1 0.6787 0.6517 0.8333 1\n Li Li3 1 0.6512 0.6758 0.5841 1\n Li Li4 1 0.3507 0.3401 0.2081 1\n Li Li5 1 0.3369 0.3463 0.4582 1\n Li Li6 1 0.3522 0.3397 0.7082 1\n Li Li7 1 0.3371 0.3459 0.9585 1\n Mn Mn8 1 0.6716 0.0063 0.4418 1\n Mn Mn9 1 0.6684 0.0035 0.9426 1\n Mn Mn10 1 0.0021 0.3257 0.8163 1\n Fe Fe11 1 0.3153 0.0008 0.0671 1\n Fe Fe12 1 0.3149 0.9981 0.5668 1\n Fe Fe13 1 0.0037 0.3207 0.3160 1\n Fe Fe14 1 0.0120 0.6672 0.1913 1\n Fe Fe15 1 0.0044 0.6668 0.6906 1\n B B16 1 0.9952 0.3370 0.0640 1\n B B17 1 0.9961 0.3373 0.5636 1\n B B18 1 0.6677 0.0053 0.1880 1\n B B19 1 0.6683 0.0083 0.6870 1\n B B20 1 0.3373 0.9973 0.3124 1\n B B21 1 0.3402 0.9975 0.8120 1\n B B22 1 0.0050 0.6666 0.4376 1\n B B23 1 0.0036 0.6659 0.9387 1\n O O24 1 0.9298 0.2557 0.2079 1\n O O25 1 0.9327 0.2579 0.7070 1\n O O26 1 0.7404 0.0692 0.0498 1\n O O27 1 0.9752 0.5820 0.0827 1\n O O28 1 0.7411 0.0706 0.5493 1\n O O29 1 0.9758 0.5827 0.5825 1\n O O30 1 0.4176 0.0308 0.1735 1\n O O31 1 0.7301 0.6423 0.4305 1\n O O32 1 0.4191 0.0331 0.6727 1\n O O33 1 0.7289 0.6411 0.9311 1\n O O34 1 0.6547 0.7374 0.1813 1\n O O35 1 0.6553 0.7398 0.6808 1\n O O36 1 0.3590 0.2718 0.3059 1\n O O37 1 0.3700 0.2734 0.8053 1\n O O38 1 0.2701 0.3586 0.0576 1\n O O39 1 0.5841 0.9790 0.3317 1\n O O40 1 0.2708 0.3592 0.5571 1\n O O41 1 0.5780 0.9667 0.8332 1\n O O42 1 0.0384 0.4240 0.4220 1\n O O43 1 0.0379 0.4235 0.9232 1\n O O44 1 0.2466 0.9296 0.4593 1\n O O45 1 0.2449 0.9294 0.9601 1\n O O46 1 0.0697 0.7432 0.2983 1\n O O47 1 0.0689 0.7479 0.7967 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn3Fe5B8O24\n_chemical_formula_sum \"Li8 Mn3 Fe5 B8 O24\"\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6778 0.6528 0.3333 1.0000\n Li Li2 1.0000 0.6521 0.6758 0.0848 1.0000\n Li Li3 1.0000 0.6787 0.6517 0.8333 1.0000\n Li Li4 1.0000 0.6512 0.6758 0.5841 1.0000\n Li Li5 1.0000 0.3507 0.3401 0.2081 1.0000\n Li Li6 1.0000 0.3369 0.3463 0.4582 1.0000\n Li Li7 1.0000 0.3522 0.3397 0.7082 1.0000\n Li Li8 1.0000 0.3371 0.3459 0.9585 1.0000\n Mn Mn1 1.0000 0.6716 0.0063 0.4418 1.0000\n Mn Mn2 1.0000 0.6684 0.0035 0.9426 1.0000\n Mn Mn3 1.0000 0.0021 0.3257 0.8163 1.0000\n Fe Fe1 1.0000 0.3153 0.0008 0.0671 1.0000\n Fe Fe2 1.0000 0.3149 0.9981 0.5668 1.0000\n Fe Fe3 1.0000 0.0037 0.3207 0.3160 1.0000\n Fe Fe4 1.0000 0.3951 0.9530 0.1913 1.0000\n Fe Fe5 1.0000 0.0044 0.6668 0.6906 1.0000\n B B1 1.0000 0.1261 0.7906 0.0640 1.0000\n B B2 1.0000 0.9961 0.3373 0.5636 1.0000\n B B3 1.0000 0.3909 0.1904 0.1880 1.0000\n B B4 1.0000 0.6683 0.0083 0.6870 1.0000\n B B5 1.0000 0.3373 0.9973 0.3124 1.0000\n B B6 1.0000 0.3402 0.9975 0.8120 1.0000\n B B7 1.0000 0.0050 0.6666 0.4376 1.0000\n B B8 1.0000 0.0036 0.6659 0.9387 1.0000\n O O1 1.0000 0.9298 0.2557 0.2079 1.0000\n O O2 1.0000 0.9327 0.2579 0.7070 1.0000\n O O3 1.0000 0.3078 0.0871 0.0498 1.0000\n O O4 1.0000 0.2481 0.6192 0.0827 1.0000\n O O5 1.0000 0.7411 0.0706 0.5493 1.0000\n O O6 1.0000 0.9758 0.5827 0.5825 1.0000\n O O7 1.0000 0.4176 0.0308 0.1735 1.0000\n O O8 1.0000 0.7301 0.6423 0.4305 1.0000\n O O9 1.0000 0.4191 0.0331 0.6727 1.0000\n O O10 1.0000 0.7289 0.6411 0.9311 1.0000\n O O11 1.0000 0.6912 0.6478 0.1813 1.0000\n O O12 1.0000 0.6553 0.7398 0.6808 1.0000\n O O13 1.0000 0.3590 0.2718 0.3059 1.0000\n O O14 1.0000 0.3700 0.2734 0.8053 1.0000\n O O15 1.0000 0.9564 0.0562 0.0576 1.0000\n O O16 1.0000 0.5841 0.9790 0.3317 1.0000\n O O17 1.0000 0.2708 0.3592 0.5571 1.0000\n O O18 1.0000 0.5780 0.9667 0.8332 1.0000\n O O19 1.0000 0.0384 0.4240 0.4220 1.0000\n O O20 1.0000 0.0379 0.4235 0.9232 1.0000\n O O21 1.0000 0.2466 0.9296 0.4593 1.0000\n O O22 1.0000 0.2449 0.9294 0.9601 1.0000\n O O23 1.0000 0.0697 0.7432 0.2983 1.0000\n O O24 1.0000 0.0689 0.7479 0.7967 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "79defbfb-0e64-4b25-a794-41cc19356855", "mp_id": "mp-778252", "action_prompt": "Rotate all surrounding atoms within 2.7698 angstrom of the center atom at index 32 by 220.3649 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_V5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5O12\n_chemical_formula_sum 'V20 O48'\n_cell_volume 1042.3230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9805 0.3773 0.8758 1\n V V1 1 0.4805 0.6227 0.6242 1\n V V2 1 0.0296 0.8690 0.3776 1\n V V3 1 0.5296 0.1310 0.1224 1\n V V4 1 0.4704 0.8690 0.8776 1\n V V5 1 0.9704 0.1310 0.6224 1\n V V6 1 0.5195 0.3773 0.3758 1\n V V7 1 0.0195 0.6227 0.1242 1\n V V8 1 0.7462 0.5360 0.4897 1\n V V9 1 0.6177 0.2500 0.8587 1\n V V10 1 0.8889 0.9732 0.1391 1\n V V11 1 0.1177 0.7500 0.6413 1\n V V12 1 0.3889 0.0268 0.3609 1\n V V13 1 0.2462 0.4640 0.0103 1\n V V14 1 0.7538 0.5360 0.9897 1\n V V15 1 0.6111 0.9732 0.6391 1\n V V16 1 0.8823 0.2500 0.3587 1\n V V17 1 0.1111 0.0268 0.8609 1\n V V18 1 0.3823 0.7500 0.1413 1\n V V19 1 0.2538 0.4640 0.5103 1\n O O20 1 0.1435 0.6501 0.4339 1\n O O21 1 0.0917 0.1994 0.8845 1\n O O22 1 0.3396 0.4758 0.6058 1\n O O23 1 0.4192 0.9112 0.1639 1\n O O24 1 0.6198 0.5447 0.5760 1\n O O25 1 0.8067 0.2878 0.8492 1\n O O26 1 0.5563 0.1767 0.9810 1\n O O27 1 0.0020 0.9111 0.2488 1\n O O28 1 0.7090 0.9838 0.1667 1\n O O29 1 0.8492 0.7301 0.4305 1\n O O30 1 0.5169 0.4543 0.7602 1\n O O31 1 0.0169 0.5457 0.7398 1\n O O32 1 0.9382 0.1794 0.0345 1\n O O33 1 0.4382 0.8206 0.4655 1\n O O34 1 0.3492 0.2699 0.0695 1\n O O35 1 0.2090 0.0162 0.3333 1\n O O36 1 0.0563 0.8233 0.5190 1\n O O37 1 0.5020 0.0889 0.2512 1\n O O38 1 0.3067 0.7122 0.6508 1\n O O39 1 0.1198 0.4553 0.9240 1\n O O40 1 0.8396 0.5242 0.8942 1\n O O41 1 0.5917 0.8006 0.6155 1\n O O42 1 0.9192 0.0888 0.3361 1\n O O43 1 0.6435 0.3499 0.0661 1\n O O44 1 0.3565 0.6501 0.9339 1\n O O45 1 0.0808 0.9112 0.6639 1\n O O46 1 0.4083 0.1994 0.3845 1\n O O47 1 0.1604 0.4758 0.1058 1\n O O48 1 0.8802 0.5447 0.0760 1\n O O49 1 0.6933 0.2878 0.3492 1\n O O50 1 0.4980 0.9111 0.7488 1\n O O51 1 0.9437 0.1767 0.4810 1\n O O52 1 0.7910 0.9838 0.6667 1\n O O53 1 0.6508 0.7301 0.9305 1\n O O54 1 0.5618 0.1794 0.5345 1\n O O55 1 0.0618 0.8206 0.9655 1\n O O56 1 0.9831 0.4543 0.2602 1\n O O57 1 0.4831 0.5457 0.2398 1\n O O58 1 0.1508 0.2699 0.5695 1\n O O59 1 0.2910 0.0162 0.8333 1\n O O60 1 0.9980 0.0889 0.7512 1\n O O61 1 0.4437 0.8233 0.0190 1\n O O62 1 0.1933 0.7122 0.1508 1\n O O63 1 0.3802 0.4553 0.4240 1\n O O64 1 0.5808 0.0888 0.8361 1\n O O65 1 0.6604 0.5242 0.3942 1\n O O66 1 0.9083 0.8006 0.1155 1\n O O67 1 0.8565 0.3499 0.5661 1\n", "output": "data_image0\n_chemical_formula_structural V20O48\n_chemical_formula_sum \"V20 O48\"\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2509 0.5966 0.8758 1.0000\n V V2 1.0000 0.4805 0.6227 0.6242 1.0000\n V V3 1.0000 0.0296 0.8690 0.3776 1.0000\n V V4 1.0000 0.5296 0.1310 0.1224 1.0000\n V V5 1.0000 0.4704 0.8690 0.8776 1.0000\n V V6 1.0000 0.9704 0.1310 0.6224 1.0000\n V V7 1.0000 0.5195 0.3773 0.3758 1.0000\n V V8 1.0000 0.0195 0.6227 0.1242 1.0000\n V V9 1.0000 0.7462 0.5360 0.4897 1.0000\n V V10 1.0000 0.6177 0.2500 0.8587 1.0000\n V V11 1.0000 0.4035 0.3607 0.1391 1.0000\n V V12 1.0000 0.1177 0.7500 0.6413 1.0000\n V V13 1.0000 0.3889 0.0268 0.3609 1.0000\n V V14 1.0000 0.2462 0.4640 0.0103 1.0000\n V V15 1.0000 0.7538 0.5360 0.9897 1.0000\n V V16 1.0000 0.6111 0.9732 0.6391 1.0000\n V V17 1.0000 0.8823 0.2500 0.3587 1.0000\n V V18 1.0000 0.1111 0.0268 0.8609 1.0000\n V V19 1.0000 0.3823 0.7500 0.1413 1.0000\n V V20 1.0000 0.2538 0.4640 0.5103 1.0000\n O O1 1.0000 0.1435 0.6501 0.4339 1.0000\n O O2 1.0000 0.0362 0.1328 0.8845 1.0000\n O O3 1.0000 0.3396 0.4758 0.6058 1.0000\n O O4 1.0000 0.4192 0.9112 0.1639 1.0000\n O O5 1.0000 0.6198 0.5447 0.5760 1.0000\n O O6 1.0000 0.4572 0.5967 0.8492 1.0000\n O O7 1.0000 0.5563 0.1767 0.9810 1.0000\n O O8 1.0000 0.0020 0.9111 0.2488 1.0000\n O O9 1.0000 0.5165 0.1864 0.1667 1.0000\n O O10 1.0000 0.8492 0.7301 0.4305 1.0000\n O O11 1.0000 0.5169 0.4543 0.7602 1.0000\n O O12 1.0000 0.0169 0.5457 0.7398 1.0000\n O O13 1.0000 0.9382 0.1794 0.0345 1.0000\n O O14 1.0000 0.4382 0.8206 0.4655 1.0000\n O O15 1.0000 0.3492 0.2699 0.0695 1.0000\n O O16 1.0000 0.2090 0.0162 0.3333 1.0000\n O O17 1.0000 0.0563 0.8233 0.5190 1.0000\n O O18 1.0000 0.5020 0.0889 0.2512 1.0000\n O O19 1.0000 0.3067 0.7122 0.6508 1.0000\n O O20 1.0000 0.8267 0.8879 0.9240 1.0000\n O O21 1.0000 0.2530 0.3602 0.8942 1.0000\n O O22 1.0000 0.5917 0.8006 0.6155 1.0000\n O O23 1.0000 0.9192 0.0888 0.3361 1.0000\n O O24 1.0000 0.6435 0.3499 0.0661 1.0000\n O O25 1.0000 0.3565 0.6501 0.9339 1.0000\n O O26 1.0000 0.0808 0.9112 0.6639 1.0000\n O O27 1.0000 0.4083 0.1994 0.3845 1.0000\n O O28 1.0000 0.1604 0.4758 0.1058 1.0000\n O O29 1.0000 0.8802 0.5447 0.0760 1.0000\n O O30 1.0000 0.6933 0.2878 0.3492 1.0000\n O O31 1.0000 0.4980 0.9111 0.7488 1.0000\n O O32 1.0000 0.9437 0.1767 0.4810 1.0000\n O O33 1.0000 0.7910 0.9838 0.6667 1.0000\n O O34 1.0000 0.6508 0.7301 0.9305 1.0000\n O O35 1.0000 0.5618 0.1794 0.5345 1.0000\n O O36 1.0000 0.0618 0.8206 0.9655 1.0000\n O O37 1.0000 0.9831 0.4543 0.2602 1.0000\n O O38 1.0000 0.4831 0.5457 0.2398 1.0000\n O O39 1.0000 0.1508 0.2699 0.5695 1.0000\n O O40 1.0000 0.2910 0.0162 0.8333 1.0000\n O O41 1.0000 0.9980 0.0889 0.7512 1.0000\n O O42 1.0000 0.4437 0.8233 0.0190 1.0000\n O O43 1.0000 0.1933 0.7122 0.1508 1.0000\n O O44 1.0000 0.3802 0.4553 0.4240 1.0000\n O O45 1.0000 0.5808 0.0888 0.8361 1.0000\n O O46 1.0000 0.6604 0.5242 0.3942 1.0000\n O O47 1.0000 0.9083 0.8006 0.1155 1.0000\n O O48 1.0000 0.8565 0.3499 0.5661 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "ac183d77-74c3-48e1-a143-31c89f84fe7b", "mp_id": "mp-778260", "action_prompt": "Rotate all surrounding atoms within 2.2065 angstrom of the center atom at index 19 by 134.8506 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.4912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2498 0.9822 0.3017 1\n Li Li1 1 0.7502 0.9822 0.3017 1\n Li Li2 1 0.2504 0.3012 0.7161 1\n Li Li3 1 0.7496 0.3012 0.7161 1\n Li Li4 1 0.7496 0.7154 0.9835 1\n Li Li5 1 0.2504 0.7154 0.9835 1\n Mn Mn6 1 0.0000 0.3595 0.0120 1\n Mn Mn7 1 0.5000 0.3606 0.0119 1\n Mn Mn8 1 0.0000 0.0119 0.6288 1\n Mn Mn9 1 0.5000 0.0121 0.6276 1\n Mn Mn10 1 0.0000 0.6286 0.3592 1\n Fe Fe11 1 0.5000 0.6335 0.3596 1\n B B12 1 0.0000 0.0003 0.9998 1\n B B13 1 0.5000 0.9975 0.0001 1\n B B14 1 0.2518 0.6666 0.6659 1\n B B15 1 0.7482 0.6666 0.6659 1\n B B16 1 0.2513 0.3345 0.3336 1\n B B17 1 0.7487 0.3345 0.3336 1\n O O18 1 0.5000 0.9160 0.1946 1\n O O19 1 0.0000 0.9226 0.1931 1\n O O20 1 0.2541 0.5805 0.5582 1\n O O21 1 0.7459 0.5805 0.5582 1\n O O22 1 0.0000 0.1939 0.8842 1\n O O23 1 0.5000 0.1911 0.8882 1\n O O24 1 0.2499 0.8600 0.5801 1\n O O25 1 0.7501 0.8600 0.5801 1\n O O26 1 0.2501 0.5593 0.8592 1\n O O27 1 0.7499 0.5593 0.8592 1\n O O28 1 0.2503 0.2518 0.2221 1\n O O29 1 0.7497 0.2518 0.2221 1\n O O30 1 0.0000 0.8845 0.9220 1\n O O31 1 0.5000 0.8841 0.9200 1\n O O32 1 0.2525 0.5279 0.2522 1\n O O33 1 0.7475 0.5279 0.2522 1\n O O34 1 0.7495 0.2224 0.5270 1\n O O35 1 0.2505 0.2224 0.5270 1\n", "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O18\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O18\"\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9106 0.1532 0.9594 1.0000\n Li Li2 1.0000 0.5577 0.3104 0.6447 1.0000\n Li Li3 1.0000 0.2504 0.3012 0.7161 1.0000\n Li Li4 1.0000 0.7496 0.3012 0.7161 1.0000\n Li Li5 1.0000 0.7496 0.7154 0.9835 1.0000\n Li Li6 1.0000 0.2504 0.7154 0.9835 1.0000\n Mn Mn1 1.0000 0.0000 0.3595 0.0120 1.0000\n Mn Mn2 1.0000 0.5000 0.3606 0.0119 1.0000\n Mn Mn3 1.0000 0.0000 0.0119 0.6288 1.0000\n Mn Mn4 1.0000 0.5000 0.0121 0.6276 1.0000\n Mn Mn5 1.0000 0.1327 0.7700 0.0760 1.0000\n Fe Fe1 1.0000 0.5000 0.6335 0.3596 1.0000\n B B1 1.0000 0.6446 0.6874 0.6242 1.0000\n B B2 1.0000 0.5000 0.9975 0.0001 1.0000\n B B3 1.0000 0.2518 0.6666 0.6659 1.0000\n B B4 1.0000 0.7482 0.6666 0.6659 1.0000\n B B5 1.0000 0.2513 0.3345 0.3336 1.0000\n B B6 1.0000 0.7487 0.3345 0.3336 1.0000\n O O1 1.0000 0.5000 0.9160 0.1946 1.0000\n O O2 1.0000 0.0000 0.9226 0.1931 1.0000\n O O3 1.0000 0.2541 0.5805 0.5582 1.0000\n O O4 1.0000 0.7459 0.5805 0.5582 1.0000\n O O5 1.0000 0.0000 0.1939 0.8842 1.0000\n O O6 1.0000 0.5000 0.1911 0.8882 1.0000\n O O7 1.0000 0.2499 0.8600 0.5801 1.0000\n O O8 1.0000 0.7501 0.8600 0.5801 1.0000\n O O9 1.0000 0.2501 0.5593 0.8592 1.0000\n O O10 1.0000 0.7499 0.5593 0.8592 1.0000\n O O11 1.0000 0.2503 0.2518 0.2221 1.0000\n O O12 1.0000 0.7497 0.2518 0.2221 1.0000\n O O13 1.0000 0.0000 0.8845 0.9220 1.0000\n O O14 1.0000 0.5000 0.8841 0.9200 1.0000\n O O15 1.0000 0.2525 0.5279 0.2522 1.0000\n O O16 1.0000 0.7475 0.5279 0.2522 1.0000\n O O17 1.0000 0.7495 0.2224 0.5270 1.0000\n O O18 1.0000 0.2505 0.2224 0.5270 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "82858482-4129-47b0-b3e3-0de77b730ecf", "mp_id": "mp-779095", "action_prompt": "Rotate all surrounding atoms within 3.2800 angstrom of the center atom at index 6 by 263.6550 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn3OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF5\n_chemical_formula_sum 'Mn6 O2 F10'\n_cell_volume 232.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.3690 0.3042 0.1616 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.3273 0.3189 0.6750 1\n Mn Mn4 1 0.6727 0.6811 0.3250 1\n Mn Mn5 1 0.6310 0.6958 0.8384 1\n O O6 1 0.6707 0.0170 0.1579 1\n O O7 1 0.3293 0.9830 0.8421 1\n F F8 1 0.0584 0.6192 0.1618 1\n F F9 1 0.6986 0.3185 0.4921 1\n F F10 1 0.7589 0.7723 0.5394 1\n F F11 1 0.1075 0.0937 0.1994 1\n F F12 1 0.4328 0.4338 0.8660 1\n F F13 1 0.5672 0.5662 0.1340 1\n F F14 1 0.8925 0.9063 0.8006 1\n F F15 1 0.2411 0.2277 0.4606 1\n F F16 1 0.3014 0.6815 0.5079 1\n F F17 1 0.9416 0.3808 0.8382 1\n", "output": "data_image0\n_chemical_formula_structural Mn6O2F10\n_chemical_formula_sum \"Mn6 O2 F10\"\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.3927 0.7682 0.7769 1.0000\n Mn Mn2 1.0000 0.5511 0.2558 0.3236 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.3273 0.3189 0.6750 1.0000\n Mn Mn5 1.0000 0.6818 0.8071 0.9031 1.0000\n Mn Mn6 1.0000 0.6310 0.6958 0.8384 1.0000\n O O1 1.0000 0.6707 0.0170 0.1579 1.0000\n O O2 1.0000 0.3293 0.9830 0.8421 1.0000\n F F1 1.0000 0.4181 0.5211 0.4907 1.0000\n F F2 1.0000 0.6986 0.3185 0.4921 1.0000\n F F3 1.0000 0.9261 0.0186 0.7141 1.0000\n F F4 1.0000 0.6211 0.9811 0.5765 1.0000\n F F5 1.0000 0.3722 0.7140 0.9270 1.0000\n F F6 1.0000 0.4699 0.5752 0.1039 1.0000\n F F7 1.0000 0.2210 0.3081 0.4544 1.0000\n F F8 1.0000 0.9160 0.2706 0.3168 1.0000\n F F9 1.0000 0.3014 0.6815 0.5079 1.0000\n F F10 1.0000 0.4240 0.7681 0.5403 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "74d913b4-74d7-49a4-b4d6-5bdecfe29839", "mp_id": "mp-779789", "action_prompt": "Rotate all surrounding atoms within 2.9088 angstrom of the center atom at index 36 by 121.8440 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Mn3Fe(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3Fe(BO3)4\n_chemical_formula_sum 'Li8 Mn6 Fe2 B8 O24'\n_cell_volume 508.6098\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8495 0.0621 0.3899 1\n Li Li1 1 0.1504 0.4361 0.1099 1\n Li Li2 1 0.6504 0.1870 0.8595 1\n Li Li3 1 0.3480 0.3127 0.6396 1\n Li Li4 1 0.6508 0.6870 0.3586 1\n Li Li5 1 0.3504 0.8128 0.1419 1\n Li Li6 1 0.8488 0.5631 0.8914 1\n Li Li7 1 0.1509 0.9386 0.6082 1\n Mn Mn8 1 0.6674 0.2728 0.0411 1\n Mn Mn9 1 0.1671 0.0247 0.7899 1\n Mn Mn10 1 0.1671 0.5229 0.2910 1\n Mn Mn11 1 0.8327 0.4756 0.7105 1\n Mn Mn12 1 0.6657 0.7734 0.5399 1\n Mn Mn13 1 0.3326 0.7244 0.9603 1\n Fe Fe14 1 0.3389 0.2256 0.4603 1\n Fe Fe15 1 0.8292 0.9755 0.2112 1\n B B16 1 0.3291 0.0356 0.2974 1\n B B17 1 0.8295 0.2872 0.5465 1\n B B18 1 0.6704 0.4642 0.2025 1\n B B19 1 0.1697 0.2148 0.9522 1\n B B20 1 0.8318 0.7850 0.0491 1\n B B21 1 0.3301 0.5353 0.7980 1\n B B22 1 0.1701 0.7141 0.4522 1\n B B23 1 0.6692 0.9656 0.7017 1\n O O24 1 0.5911 0.0159 0.3084 1\n O O25 1 0.1866 0.1667 0.3464 1\n O O26 1 0.7075 0.1736 0.4890 1\n O O27 1 0.2869 0.3331 0.0086 1\n O O28 1 0.7858 0.0833 0.7583 1\n O O29 1 0.8191 0.3272 0.1571 1\n O O30 1 0.3194 0.0794 0.9061 1\n O O31 1 0.0894 0.2631 0.5582 1\n O O32 1 0.4108 0.4859 0.1891 1\n O O33 1 0.9100 0.2362 0.9387 1\n O O34 1 0.6821 0.4194 0.5941 1\n O O35 1 0.2145 0.4172 0.7410 1\n O O36 1 0.7881 0.5825 0.2588 1\n O O37 1 0.3201 0.5776 0.4067 1\n O O38 1 0.0919 0.7636 0.0622 1\n O O39 1 0.5897 0.5146 0.8120 1\n O O40 1 0.9100 0.7363 0.4383 1\n O O41 1 0.6828 0.9184 0.0958 1\n O O42 1 0.1792 0.6701 0.8437 1\n O O43 1 0.2063 0.9216 0.2409 1\n O O44 1 0.7134 0.6690 0.9921 1\n O O45 1 0.2863 0.8325 0.5086 1\n O O46 1 0.8195 0.8305 0.6556 1\n O O47 1 0.4096 0.9864 0.6878 1\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6Fe2B8O24\n_chemical_formula_sum \"Li8 Mn6 Fe2 B8 O24\"\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8495 0.0621 0.3899 1.0000\n Li Li2 1.0000 0.1504 0.4361 0.1099 1.0000\n Li Li3 1.0000 0.6504 0.1870 0.8595 1.0000\n Li Li4 1.0000 0.3480 0.3127 0.6396 1.0000\n Li Li5 1.0000 0.6623 0.2846 0.2511 1.0000\n Li Li6 1.0000 0.3504 0.8128 0.1419 1.0000\n Li Li7 1.0000 0.8488 0.5631 0.8914 1.0000\n Li Li8 1.0000 0.1509 0.9386 0.6082 1.0000\n Mn Mn1 1.0000 0.6674 0.2728 0.0411 1.0000\n Mn Mn2 1.0000 0.1671 0.0247 0.7899 1.0000\n Mn Mn3 1.0000 0.1705 0.5465 0.2265 1.0000\n Mn Mn4 1.0000 0.8327 0.4756 0.7105 1.0000\n Mn Mn5 1.0000 0.6657 0.7734 0.5399 1.0000\n Mn Mn6 1.0000 0.3326 0.7244 0.9603 1.0000\n Fe Fe1 1.0000 0.3389 0.2256 0.4603 1.0000\n Fe Fe2 1.0000 0.8250 0.4387 0.4035 1.0000\n B B1 1.0000 0.3291 0.0356 0.2974 1.0000\n B B2 1.0000 0.8295 0.2872 0.5465 1.0000\n B B3 1.0000 0.6637 0.7886 0.2441 1.0000\n B B4 1.0000 0.1697 0.2148 0.9522 1.0000\n B B5 1.0000 0.8318 0.7850 0.0491 1.0000\n B B6 1.0000 0.3301 0.5353 0.7980 1.0000\n B B7 1.0000 0.1701 0.7141 0.4522 1.0000\n B B8 1.0000 0.6692 0.9656 0.7017 1.0000\n O O1 1.0000 0.5911 0.0159 0.3084 1.0000\n O O2 1.0000 0.1866 0.1667 0.3464 1.0000\n O O3 1.0000 0.7075 0.1736 0.4890 1.0000\n O O4 1.0000 0.2869 0.3331 0.0086 1.0000\n O O5 1.0000 0.7858 0.0833 0.7583 1.0000\n O O6 1.0000 0.8070 0.9817 0.2191 1.0000\n O O7 1.0000 0.3194 0.0794 0.9061 1.0000\n O O8 1.0000 0.0894 0.2631 0.5582 1.0000\n O O9 1.0000 0.4027 0.8055 0.2566 1.0000\n O O10 1.0000 0.9100 0.2362 0.9387 1.0000\n O O11 1.0000 0.6821 0.4194 0.5941 1.0000\n O O12 1.0000 0.2145 0.4172 0.7410 1.0000\n O O13 1.0000 0.7881 0.5825 0.2588 1.0000\n O O14 1.0000 0.3201 0.5776 0.4067 1.0000\n O O15 1.0000 0.0919 0.7636 0.0622 1.0000\n O O16 1.0000 0.5897 0.5146 0.8120 1.0000\n O O17 1.0000 0.9100 0.7363 0.4383 1.0000\n O O18 1.0000 0.6828 0.9184 0.0958 1.0000\n O O19 1.0000 0.1792 0.6701 0.8437 1.0000\n O O20 1.0000 0.2063 0.9216 0.2409 1.0000\n O O21 1.0000 0.7134 0.6690 0.9921 1.0000\n O O22 1.0000 0.2863 0.8325 0.5086 1.0000\n O O23 1.0000 0.8195 0.8305 0.6556 1.0000\n O O24 1.0000 0.4096 0.9864 0.6878 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3c9fdc0f-519a-4d3a-9238-a9445fe7027d", "mp_id": "mp-780121", "action_prompt": "Rotate all surrounding atoms within 2.1212 angstrom of the center atom at index 5 by 173.7974 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe4O5F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4O5F3\n_chemical_formula_sum 'Fe8 O10 F6'\n_cell_volume 272.2536\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.5000 0.0000 1\n Fe Fe1 1 0.7448 0.2552 0.0000 1\n Fe Fe2 1 0.2552 0.7448 0.0000 1\n Fe Fe3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.6343 0.6343 0.5285 1\n Fe Fe5 1 0.3657 0.3657 0.4715 1\n Fe Fe6 1 0.1274 0.1274 0.5658 1\n Fe Fe7 1 0.8726 0.8726 0.4342 1\n O O8 1 0.0745 0.5732 0.2842 1\n O O9 1 0.5732 0.0745 0.2842 1\n O O10 1 0.7042 0.7042 0.1973 1\n O O11 1 0.9525 0.9525 0.1753 1\n O O12 1 0.4504 0.4504 0.1821 1\n O O13 1 0.0475 0.0475 0.8247 1\n O O14 1 0.5496 0.5496 0.8179 1\n O O15 1 0.2958 0.2958 0.8027 1\n O O16 1 0.4268 0.9255 0.7158 1\n O O17 1 0.9255 0.4268 0.7158 1\n F F18 1 0.8295 0.3270 0.3279 1\n F F19 1 0.3270 0.8295 0.3279 1\n F F20 1 0.1968 0.1968 0.2130 1\n F F21 1 0.8032 0.8032 0.7870 1\n F F22 1 0.6730 0.1705 0.6721 1\n F F23 1 0.1705 0.6730 0.6721 1\n", "output": "data_image0\n_chemical_formula_structural Fe8O10F6\n_chemical_formula_sum \"Fe8 O10 F6\"\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.7448 0.2552 0.0000 1.0000\n Fe Fe3 1.0000 0.2552 0.7448 0.0000 1.0000\n Fe Fe4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe5 1.0000 0.6343 0.6343 0.5285 1.0000\n Fe Fe6 1.0000 0.3657 0.3657 0.4715 1.0000\n Fe Fe7 1.0000 0.1274 0.1274 0.5658 1.0000\n Fe Fe8 1.0000 0.8726 0.8726 0.4342 1.0000\n O O1 1.0000 0.3117 0.5702 0.6861 1.0000\n O O2 1.0000 0.6230 0.0717 0.6648 1.0000\n O O3 1.0000 0.7042 0.7042 0.1973 1.0000\n O O4 1.0000 0.9525 0.9525 0.1753 1.0000\n O O5 1.0000 0.1332 0.4464 0.7253 1.0000\n O O6 1.0000 0.0475 0.0475 0.8247 1.0000\n O O7 1.0000 0.5496 0.5496 0.8179 1.0000\n O O8 1.0000 0.5610 0.3005 0.1699 1.0000\n O O9 1.0000 0.4268 0.9255 0.7158 1.0000\n O O10 1.0000 0.9255 0.4268 0.7158 1.0000\n F F1 1.0000 0.8295 0.3270 0.3279 1.0000\n F F2 1.0000 0.3270 0.8295 0.3279 1.0000\n F F3 1.0000 0.1968 0.1968 0.2130 1.0000\n F F4 1.0000 0.8032 0.8032 0.7870 1.0000\n F F5 1.0000 0.3842 0.1737 0.2378 1.0000\n F F6 1.0000 0.0705 0.6760 0.2592 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "12d32644-ae57-49ab-aed8-5add395e8435", "mp_id": "mp-780175", "action_prompt": "Rotate all surrounding atoms within 3.0189 angstrom of the center atom at index 41 by 193.5979 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Fe3P4(HO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3P4(HO8)2\n_chemical_formula_sum 'Li8 Fe6 P8 H4 O32'\n_cell_volume 685.3910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3458 0.4189 0.0339 1\n Li Li1 1 0.9798 0.2830 0.3114 1\n Li Li2 1 0.1542 0.9189 0.0339 1\n Li Li3 1 0.5202 0.7830 0.3114 1\n Li Li4 1 0.4798 0.2170 0.6886 1\n Li Li5 1 0.8458 0.0811 0.9661 1\n Li Li6 1 0.0202 0.7170 0.6886 1\n Li Li7 1 0.6542 0.5811 0.9661 1\n Fe Fe8 1 0.6326 0.3937 0.3760 1\n Fe Fe9 1 0.1326 0.1063 0.6240 1\n Fe Fe10 1 0.0000 0.5000 0.5000 1\n Fe Fe11 1 0.8674 0.8937 0.3760 1\n Fe Fe12 1 0.3674 0.6063 0.6240 1\n Fe Fe13 1 0.5000 0.0000 0.5000 1\n P P14 1 0.6848 0.1904 0.1700 1\n P P15 1 0.8152 0.6904 0.1700 1\n P P16 1 0.3160 0.4346 0.3804 1\n P P17 1 0.8160 0.0654 0.6196 1\n P P18 1 0.1840 0.9346 0.3804 1\n P P19 1 0.6840 0.5654 0.6196 1\n P P20 1 0.1848 0.3096 0.8300 1\n P P21 1 0.3152 0.8096 0.8300 1\n H H22 1 0.1958 0.1396 0.1115 1\n H H23 1 0.3042 0.6396 0.1115 1\n H H24 1 0.6958 0.3604 0.8885 1\n H H25 1 0.8042 0.8604 0.8885 1\n O O26 1 0.1892 0.2928 0.0055 1\n O O27 1 0.2001 0.9942 0.1948 1\n O O28 1 0.8381 0.1579 0.2381 1\n O O29 1 0.5888 0.0374 0.2759 1\n O O30 1 0.6269 0.3620 0.1625 1\n O O31 1 0.3108 0.7928 0.0055 1\n O O32 1 0.2999 0.4942 0.1948 1\n O O33 1 0.1345 0.0892 0.4062 1\n O O34 1 0.6619 0.6579 0.2381 1\n O O35 1 0.9112 0.5374 0.2759 1\n O O36 1 0.6714 0.1303 0.5369 1\n O O37 1 0.8731 0.8620 0.1625 1\n O O38 1 0.4244 0.2857 0.4460 1\n O O39 1 0.9244 0.2143 0.5540 1\n O O40 1 0.1714 0.3697 0.4631 1\n O O41 1 0.3655 0.5892 0.4062 1\n O O42 1 0.6345 0.4108 0.5938 1\n O O43 1 0.8286 0.6303 0.5369 1\n O O44 1 0.0756 0.7857 0.4460 1\n O O45 1 0.5756 0.7143 0.5540 1\n O O46 1 0.1269 0.1380 0.8375 1\n O O47 1 0.3286 0.8697 0.4631 1\n O O48 1 0.0888 0.4626 0.7241 1\n O O49 1 0.3381 0.3421 0.7619 1\n O O50 1 0.8655 0.9108 0.5938 1\n O O51 1 0.7001 0.5058 0.8052 1\n O O52 1 0.6892 0.2072 0.9945 1\n O O53 1 0.3731 0.6380 0.8375 1\n O O54 1 0.4112 0.9626 0.7241 1\n O O55 1 0.1619 0.8421 0.7619 1\n O O56 1 0.7999 0.0058 0.8052 1\n O O57 1 0.8108 0.7072 0.9945 1\n", "output": "data_image0\n_chemical_formula_structural Li8Fe6P8H4O32\n_chemical_formula_sum \"Li8 Fe6 P8 H4 O32\"\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3458 0.4189 0.0339 1.0000\n Li Li2 1.0000 0.9798 0.2830 0.3114 1.0000\n Li Li3 1.0000 0.1542 0.9189 0.0339 1.0000\n Li Li4 1.0000 0.1956 0.7150 0.4570 1.0000\n Li Li5 1.0000 0.4798 0.2170 0.6886 1.0000\n Li Li6 1.0000 0.8458 0.0811 0.9661 1.0000\n Li Li7 1.0000 0.0202 0.7170 0.6886 1.0000\n Li Li8 1.0000 0.6542 0.5811 0.9661 1.0000\n Fe Fe1 1.0000 0.6326 0.3937 0.3760 1.0000\n Fe Fe2 1.0000 0.1326 0.1063 0.6240 1.0000\n Fe Fe3 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe4 1.0000 0.8674 0.8937 0.3760 1.0000\n Fe Fe5 1.0000 0.4086 0.8069 0.1941 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.6848 0.1904 0.1700 1.0000\n P P2 1.0000 0.8152 0.6904 0.1700 1.0000\n P P3 1.0000 0.4083 0.4047 0.4446 1.0000\n P P4 1.0000 0.8160 0.0654 0.6196 1.0000\n P P5 1.0000 0.1840 0.9346 0.3804 1.0000\n P P6 1.0000 0.6840 0.5654 0.6196 1.0000\n P P7 1.0000 0.1848 0.3096 0.8300 1.0000\n P P8 1.0000 0.3152 0.8096 0.8300 1.0000\n H H1 1.0000 0.1958 0.1396 0.1115 1.0000\n H H2 1.0000 0.3643 0.3607 0.7091 1.0000\n H H3 1.0000 0.6958 0.3604 0.8885 1.0000\n H H4 1.0000 0.8042 0.8604 0.8885 1.0000\n O O1 1.0000 0.1892 0.2928 0.0055 1.0000\n O O2 1.0000 0.2001 0.9942 0.1948 1.0000\n O O3 1.0000 0.8381 0.1579 0.2381 1.0000\n O O4 1.0000 0.5888 0.0374 0.2759 1.0000\n O O5 1.0000 0.6269 0.3620 0.1625 1.0000\n O O6 1.0000 0.3108 0.7928 0.0055 1.0000\n O O7 1.0000 0.3857 0.2913 0.6294 1.0000\n O O8 1.0000 0.1345 0.0892 0.4062 1.0000\n O O9 1.0000 0.6619 0.6579 0.2381 1.0000\n O O10 1.0000 0.9112 0.5374 0.2759 1.0000\n O O11 1.0000 0.6714 0.1303 0.5369 1.0000\n O O12 1.0000 0.8731 0.8620 0.1625 1.0000\n O O13 1.0000 0.3165 0.3297 0.3518 1.0000\n O O14 1.0000 0.9244 0.2143 0.5540 1.0000\n O O15 1.0000 0.5659 0.3978 0.4030 1.0000\n O O16 1.0000 0.3655 0.5892 0.4062 1.0000\n O O17 1.0000 0.6345 0.4108 0.5938 1.0000\n O O18 1.0000 0.8286 0.6303 0.5369 1.0000\n O O19 1.0000 0.0756 0.7857 0.4460 1.0000\n O O20 1.0000 0.1918 0.8765 0.2064 1.0000\n O O21 1.0000 0.1269 0.1380 0.8375 1.0000\n O O22 1.0000 0.4131 0.9174 0.3608 1.0000\n O O23 1.0000 0.0888 0.4626 0.7241 1.0000\n O O24 1.0000 0.3381 0.3421 0.7619 1.0000\n O O25 1.0000 0.8655 0.9108 0.5938 1.0000\n O O26 1.0000 0.7001 0.5058 0.8052 1.0000\n O O27 1.0000 0.6892 0.2072 0.9945 1.0000\n O O28 1.0000 0.3731 0.6380 0.8375 1.0000\n O O29 1.0000 0.4112 0.9626 0.7241 1.0000\n O O30 1.0000 0.1619 0.8421 0.7619 1.0000\n O O31 1.0000 0.7999 0.0058 0.8052 1.0000\n O O32 1.0000 0.8108 0.7072 0.9945 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8616b3c2-a6d7-4ee8-b331-3d01db0c8f11", "mp_id": "mp-780392", "action_prompt": "Rotate all surrounding atoms within 1.7536 angstrom of the center atom at index 26 by 308.8026 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li5Cu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cu(PO4)2\n_chemical_formula_sum 'Li10 Cu2 P4 O16'\n_cell_volume 330.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8448 0.0000 0.7552 1\n Li Li1 1 0.6735 0.7549 0.5051 1\n Li Li2 1 0.6717 0.7519 0.0036 1\n Li Li3 1 0.3277 0.7467 0.7545 1\n Li Li4 1 0.3265 0.7498 0.2547 1\n Li Li5 1 0.1550 0.4996 0.0036 1\n Li Li6 1 0.1563 0.5002 0.5052 1\n Li Li7 1 0.3269 0.2505 0.2550 1\n Li Li8 1 0.3263 0.2532 0.7540 1\n Li Li9 1 0.6739 0.2465 0.5060 1\n Cu Cu10 1 0.8258 0.0022 0.2537 1\n Cu Cu11 1 0.6647 0.2444 0.0026 1\n P P12 1 0.1781 0.9957 0.9980 1\n P P13 1 0.1787 0.9999 0.5032 1\n P P14 1 0.8263 0.5018 0.7475 1\n P P15 1 0.8283 0.5029 0.2531 1\n O O16 1 0.1933 0.0000 0.3464 1\n O O17 1 0.9011 0.0001 0.5519 1\n O O18 1 0.1863 0.0001 0.8419 1\n O O19 1 0.8988 0.9842 0.0439 1\n O O20 1 0.3141 0.7931 0.5557 1\n O O21 1 0.3178 0.7927 0.0518 1\n O O22 1 0.6875 0.7052 0.8021 1\n O O23 1 0.6823 0.7033 0.3076 1\n O O24 1 0.8270 0.5096 0.0965 1\n O O25 1 0.1038 0.5010 0.3032 1\n O O26 1 0.8226 0.5038 0.5912 1\n O O27 1 0.1015 0.4999 0.7999 1\n O O28 1 0.6841 0.3008 0.3061 1\n O O29 1 0.6867 0.2925 0.7937 1\n O O30 1 0.3134 0.2067 0.5551 1\n O O31 1 0.2951 0.2070 0.0554 1\n", "output": "data_image0\n_chemical_formula_structural Li10Cu2P4O16\n_chemical_formula_sum \"Li10 Cu2 P4 O16\"\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8448 0.0000 0.7552 1.0000\n Li Li2 1.0000 0.6735 0.7549 0.5051 1.0000\n Li Li3 1.0000 0.6717 0.7519 0.0036 1.0000\n Li Li4 1.0000 0.3277 0.7467 0.7545 1.0000\n Li Li5 1.0000 0.3265 0.7498 0.2547 1.0000\n Li Li6 1.0000 0.1550 0.4996 0.0036 1.0000\n Li Li7 1.0000 0.1563 0.5002 0.5052 1.0000\n Li Li8 1.0000 0.3269 0.2505 0.2550 1.0000\n Li Li9 1.0000 0.3263 0.2532 0.7540 1.0000\n Li Li10 1.0000 0.6739 0.2465 0.5060 1.0000\n Cu Cu1 1.0000 0.8258 0.0022 0.2537 1.0000\n Cu Cu2 1.0000 0.6647 0.2444 0.0026 1.0000\n P P1 1.0000 0.1781 0.9957 0.9980 1.0000\n P P2 1.0000 0.1787 0.9999 0.5032 1.0000\n P P3 1.0000 0.8259 0.5054 0.7475 1.0000\n P P4 1.0000 0.8283 0.5029 0.2531 1.0000\n O O1 1.0000 0.1933 0.0000 0.3464 1.0000\n O O2 1.0000 0.9011 0.0001 0.5519 1.0000\n O O3 1.0000 0.1863 0.0001 0.8419 1.0000\n O O4 1.0000 0.8988 0.9842 0.0439 1.0000\n O O5 1.0000 0.3141 0.7931 0.5557 1.0000\n O O6 1.0000 0.3178 0.7927 0.0518 1.0000\n O O7 1.0000 0.6875 0.7052 0.8021 1.0000\n O O8 1.0000 0.6823 0.7033 0.3076 1.0000\n O O9 1.0000 0.8270 0.5096 0.0965 1.0000\n O O10 1.0000 0.1038 0.5010 0.3032 1.0000\n O O11 1.0000 0.8226 0.5038 0.5912 1.0000\n O O12 1.0000 0.1015 0.4999 0.7999 1.0000\n O O13 1.0000 0.6841 0.3008 0.3061 1.0000\n O O14 1.0000 0.6867 0.2925 0.7937 1.0000\n O O15 1.0000 0.3134 0.2067 0.5551 1.0000\n O O16 1.0000 0.2951 0.2070 0.0554 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "befba265-ed3a-46cf-ae3a-b8523f62638c", "mp_id": "mp-780797", "action_prompt": "Rotate all surrounding atoms within 3.0915 angstrom of the center atom at index 3 by 53.6794 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Fe10O11F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe10O11F9\n_chemical_formula_sum 'Fe10 O11 F9'\n_cell_volume 342.7623\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0391 0.0141 0.9937 1\n Fe Fe1 1 0.0101 0.9857 0.8060 1\n Fe Fe2 1 0.0267 0.9836 0.6020 1\n Fe Fe3 1 0.9989 0.9583 0.4006 1\n Fe Fe4 1 0.9943 0.9534 0.1974 1\n Fe Fe5 1 0.5025 0.4803 0.9042 1\n Fe Fe6 1 0.4959 0.5232 0.5044 1\n Fe Fe7 1 0.4834 0.5218 0.6893 1\n Fe Fe8 1 0.5043 0.5402 0.3017 1\n Fe Fe9 1 0.4771 0.5191 0.1013 1\n O O10 1 0.2127 0.7963 0.8977 1\n O O11 1 0.1911 0.8134 0.7046 1\n O O12 1 0.1926 0.8072 0.5006 1\n O O13 1 0.1800 0.7982 0.2993 1\n O O14 1 0.1900 0.8135 0.0967 1\n O O15 1 0.7031 0.7055 0.6005 1\n O O16 1 0.6851 0.6920 0.4026 1\n O O17 1 0.6802 0.6903 0.1981 1\n O O18 1 0.3198 0.3154 0.0018 1\n O O19 1 0.3045 0.3052 0.5987 1\n O O20 1 0.8136 0.1949 0.8981 1\n F F21 1 0.7068 0.7017 0.9999 1\n F F22 1 0.6932 0.6867 0.7992 1\n F F23 1 0.3128 0.3071 0.7973 1\n F F24 1 0.2969 0.2985 0.3994 1\n F F25 1 0.2898 0.2987 0.2013 1\n F F26 1 0.8044 0.1974 0.4987 1\n F F27 1 0.7999 0.2025 0.7046 1\n F F28 1 0.8001 0.2020 0.1002 1\n F F29 1 0.7909 0.1939 0.3000 1\n", "output": "data_image0\n_chemical_formula_structural Fe10O11F9\n_chemical_formula_sum \"Fe10 O11 F9\"\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0391 0.0141 0.9937 1.0000\n Fe Fe2 1.0000 0.0101 0.9857 0.8060 1.0000\n Fe Fe3 1.0000 0.0267 0.9836 0.6020 1.0000\n Fe Fe4 1.0000 0.9989 0.9583 0.4006 1.0000\n Fe Fe5 1.0000 0.9943 0.9534 0.1974 1.0000\n Fe Fe6 1.0000 0.5025 0.4803 0.9042 1.0000\n Fe Fe7 1.0000 0.4959 0.5232 0.5044 1.0000\n Fe Fe8 1.0000 0.4834 0.5218 0.6893 1.0000\n Fe Fe9 1.0000 0.5043 0.5402 0.3017 1.0000\n Fe Fe10 1.0000 0.4771 0.5191 0.1013 1.0000\n O O1 1.0000 0.2127 0.7963 0.8977 1.0000\n O O2 1.0000 0.1911 0.8134 0.7046 1.0000\n O O3 1.0000 0.3936 0.5173 0.5006 1.0000\n O O4 1.0000 0.3787 0.5247 0.2993 1.0000\n O O5 1.0000 0.1900 0.8135 0.0967 1.0000\n O O6 1.0000 0.7031 0.7055 0.6005 1.0000\n O O7 1.0000 0.5958 0.0549 0.4026 1.0000\n O O8 1.0000 0.6802 0.6903 0.1981 1.0000\n O O9 1.0000 0.3198 0.3154 0.0018 1.0000\n O O10 1.0000 0.3045 0.3052 0.5987 1.0000\n O O11 1.0000 0.8136 0.1949 0.8981 1.0000\n F F1 1.0000 0.7068 0.7017 0.9999 1.0000\n F F2 1.0000 0.6932 0.6867 0.7992 1.0000\n F F3 1.0000 0.3128 0.3071 0.7973 1.0000\n F F4 1.0000 0.0455 0.1370 0.3994 1.0000\n F F5 1.0000 0.2898 0.2987 0.2013 1.0000\n F F6 1.0000 0.2683 0.6683 0.4987 1.0000\n F F7 1.0000 0.7999 0.2025 0.7046 1.0000\n F F8 1.0000 0.8001 0.2020 0.1002 1.0000\n F F9 1.0000 0.2572 0.6797 0.3000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d36dfa96-6231-41a4-8634-d4baf5b07435", "mp_id": "mp-782009", "action_prompt": "Rotate all surrounding atoms within 3.5214 angstrom of the center atom at index 1 by 211.3574 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca9La5Br33\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9La5Br33\n_chemical_formula_sum 'Ca18 La10 Br66'\n_cell_volume 2812.3276\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9107 0.2359 0.9274 1\n Ca Ca1 1 0.3176 0.0812 0.9711 1\n Ca Ca2 1 0.4794 0.0182 0.1940 1\n Ca Ca3 1 0.8673 0.2622 0.3343 1\n Ca Ca4 1 0.2365 0.1455 0.3822 1\n Ca Ca5 1 0.6876 0.4021 0.5428 1\n Ca Ca6 1 0.0687 0.2578 0.5605 1\n Ca Ca7 1 0.7637 0.3482 0.1197 1\n Ca Ca8 1 0.1325 0.2025 0.1529 1\n Ca Ca9 1 0.8675 0.7975 0.8471 1\n Ca Ca10 1 0.2363 0.6518 0.8803 1\n Ca Ca11 1 0.9313 0.7422 0.4395 1\n Ca Ca12 1 0.3124 0.5979 0.4572 1\n Ca Ca13 1 0.7635 0.8545 0.6178 1\n Ca Ca14 1 0.1327 0.7378 0.6657 1\n Ca Ca15 1 0.5206 0.9818 0.8060 1\n Ca Ca16 1 0.6824 0.9188 0.0289 1\n Ca Ca17 1 0.0893 0.7641 0.0726 1\n La La18 1 0.3785 0.0474 0.5844 1\n La La19 1 0.1740 0.1365 0.7628 1\n La La20 1 0.8626 0.3563 0.7354 1\n La La21 1 0.6323 0.4555 0.9301 1\n La La22 1 0.4664 0.5441 0.6840 1\n La La23 1 0.5336 0.4559 0.3160 1\n La La24 1 0.3677 0.5445 0.0699 1\n La La25 1 0.1374 0.6437 0.2646 1\n La La26 1 0.8260 0.8635 0.2372 1\n La La27 1 0.6215 0.9526 0.4156 1\n Br Br28 1 0.7673 0.1379 0.7909 1\n Br Br29 1 0.9334 0.1380 0.6698 1\n Br Br30 1 0.6295 0.1990 0.9163 1\n Br Br31 1 0.7346 0.0491 0.1934 1\n Br Br32 1 0.1491 0.9923 0.6346 1\n Br Br33 1 0.0481 0.0640 0.8752 1\n Br Br34 1 0.6575 0.1966 0.6212 1\n Br Br35 1 0.4464 0.1880 0.7375 1\n Br Br36 1 0.8154 0.2247 0.4827 1\n Br Br37 1 0.5993 0.1222 0.3311 1\n Br Br38 1 0.4696 0.1172 0.4645 1\n Br Br39 1 0.1493 0.0517 0.4862 1\n Br Br40 1 0.3565 0.2766 0.8893 1\n Br Br41 1 0.8839 0.1769 0.0579 1\n Br Br42 1 0.8291 0.4572 0.8598 1\n Br Br43 1 0.5583 0.1074 0.0701 1\n Br Br44 1 0.9597 0.4426 0.6261 1\n Br Br45 1 0.2532 0.0470 0.0938 1\n Br Br46 1 0.3955 0.3080 0.5851 1\n Br Br47 1 0.9724 0.3662 0.2202 1\n Br Br48 1 0.3414 0.1933 0.2652 1\n Br Br49 1 0.6607 0.3212 0.2336 1\n Br Br50 1 0.0403 0.1330 0.2759 1\n Br Br51 1 0.2331 0.3502 0.6978 1\n Br Br52 1 0.7108 0.5048 0.6850 1\n Br Br53 1 0.0915 0.3604 0.8263 1\n Br Br54 1 0.7554 0.4604 0.4152 1\n Br Br55 1 0.5896 0.5724 0.8210 1\n Br Br56 1 0.4419 0.3865 0.4302 1\n Br Br57 1 0.8137 0.7238 0.9749 1\n Br Br58 1 0.4588 0.6073 0.9539 1\n Br Br59 1 0.1170 0.3222 0.4357 1\n Br Br60 1 0.1390 0.5372 0.9770 1\n Br Br61 1 0.8610 0.4628 0.0230 1\n Br Br62 1 0.8830 0.6778 0.5643 1\n Br Br63 1 0.5412 0.3927 0.0461 1\n Br Br64 1 0.1863 0.2762 0.0251 1\n Br Br65 1 0.5581 0.6135 0.5698 1\n Br Br66 1 0.4104 0.4276 0.1790 1\n Br Br67 1 0.2446 0.5396 0.5848 1\n Br Br68 1 0.9085 0.6396 0.1737 1\n Br Br69 1 0.2892 0.4952 0.3150 1\n Br Br70 1 0.7669 0.6498 0.3022 1\n Br Br71 1 0.9597 0.8670 0.7241 1\n Br Br72 1 0.3393 0.6788 0.7664 1\n Br Br73 1 0.6586 0.8067 0.7348 1\n Br Br74 1 0.0276 0.6338 0.7798 1\n Br Br75 1 0.6045 0.6920 0.4149 1\n Br Br76 1 0.7468 0.9530 0.9062 1\n Br Br77 1 0.0403 0.5574 0.3739 1\n Br Br78 1 0.4417 0.8926 0.9299 1\n Br Br79 1 0.1709 0.5428 0.1402 1\n Br Br80 1 0.1161 0.8231 0.9421 1\n Br Br81 1 0.6435 0.7234 0.1107 1\n Br Br82 1 0.8507 0.9483 0.5138 1\n Br Br83 1 0.5304 0.8828 0.5355 1\n Br Br84 1 0.4007 0.8778 0.6689 1\n Br Br85 1 0.1846 0.7753 0.5173 1\n Br Br86 1 0.5536 0.8120 0.2625 1\n Br Br87 1 0.3425 0.8034 0.3788 1\n Br Br88 1 0.9519 0.9360 0.1248 1\n Br Br89 1 0.8509 0.0077 0.3654 1\n Br Br90 1 0.2654 0.9509 0.8066 1\n Br Br91 1 0.3705 0.8010 0.0837 1\n Br Br92 1 0.0666 0.8620 0.3302 1\n Br Br93 1 0.2327 0.8620 0.2091 1\n", "output": "data_image0\n_chemical_formula_structural Ca18La10Br66\n_chemical_formula_sum \"Ca18 La10 Br66\"\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9107 0.2359 0.9274 1.0000\n Ca Ca2 1.0000 0.3176 0.0812 0.9711 1.0000\n Ca Ca3 1.0000 0.4794 0.0182 0.1940 1.0000\n Ca Ca4 1.0000 0.8673 0.2622 0.3343 1.0000\n Ca Ca5 1.0000 0.2365 0.1455 0.3822 1.0000\n Ca Ca6 1.0000 0.6876 0.4021 0.5428 1.0000\n Ca Ca7 1.0000 0.0687 0.2578 0.5605 1.0000\n Ca Ca8 1.0000 0.7637 0.3482 0.1197 1.0000\n Ca Ca9 1.0000 0.1325 0.2025 0.1529 1.0000\n Ca Ca10 1.0000 0.8675 0.7975 0.8471 1.0000\n Ca Ca11 1.0000 0.2363 0.6518 0.8803 1.0000\n Ca Ca12 1.0000 0.9313 0.7422 0.4395 1.0000\n Ca Ca13 1.0000 0.3124 0.5979 0.4572 1.0000\n Ca Ca14 1.0000 0.7635 0.8545 0.6178 1.0000\n Ca Ca15 1.0000 0.1327 0.7378 0.6657 1.0000\n Ca Ca16 1.0000 0.5206 0.9818 0.8060 1.0000\n Ca Ca17 1.0000 0.6824 0.9188 0.0289 1.0000\n Ca Ca18 1.0000 0.0893 0.7641 0.0726 1.0000\n La La1 1.0000 0.3785 0.0474 0.5844 1.0000\n La La2 1.0000 0.1740 0.1365 0.7628 1.0000\n La La3 1.0000 0.8626 0.3563 0.7354 1.0000\n La La4 1.0000 0.6323 0.4555 0.9301 1.0000\n La La5 1.0000 0.4664 0.5441 0.6840 1.0000\n La La6 1.0000 0.5336 0.4559 0.3160 1.0000\n La La7 1.0000 0.3677 0.5445 0.0699 1.0000\n La La8 1.0000 0.1374 0.6437 0.2646 1.0000\n La La9 1.0000 0.8260 0.8635 0.2372 1.0000\n La La10 1.0000 0.6215 0.9526 0.4156 1.0000\n Br Br1 1.0000 0.7673 0.1379 0.7909 1.0000\n Br Br2 1.0000 0.9334 0.1380 0.6698 1.0000\n Br Br3 1.0000 0.6295 0.1990 0.9163 1.0000\n Br Br4 1.0000 0.7346 0.0491 0.1934 1.0000\n Br Br5 1.0000 0.1491 0.9923 0.6346 1.0000\n Br Br6 1.0000 0.6201 0.1140 0.9866 1.0000\n Br Br7 1.0000 0.6575 0.1966 0.6212 1.0000\n Br Br8 1.0000 0.4464 0.1880 0.7375 1.0000\n Br Br9 1.0000 0.8154 0.2247 0.4827 1.0000\n Br Br10 1.0000 0.5993 0.1222 0.3311 1.0000\n Br Br11 1.0000 0.4696 0.1172 0.4645 1.0000\n Br Br12 1.0000 0.1493 0.0517 0.4862 1.0000\n Br Br13 1.0000 0.5100 0.3447 0.0411 1.0000\n Br Br14 1.0000 0.8839 0.1769 0.0579 1.0000\n Br Br15 1.0000 0.8291 0.4572 0.8598 1.0000\n Br Br16 1.0000 0.3138 0.9283 0.9007 1.0000\n Br Br17 1.0000 0.9597 0.4426 0.6261 1.0000\n Br Br18 1.0000 0.4631 0.8102 0.7958 1.0000\n Br Br19 1.0000 0.3955 0.3080 0.5851 1.0000\n Br Br20 1.0000 0.9724 0.3662 0.2202 1.0000\n Br Br21 1.0000 0.3414 0.1933 0.2652 1.0000\n Br Br22 1.0000 0.6607 0.3212 0.2336 1.0000\n Br Br23 1.0000 0.0403 0.1330 0.2759 1.0000\n Br Br24 1.0000 0.2331 0.3502 0.6978 1.0000\n Br Br25 1.0000 0.7108 0.5048 0.6850 1.0000\n Br Br26 1.0000 0.0915 0.3604 0.8263 1.0000\n Br Br27 1.0000 0.7554 0.4604 0.4152 1.0000\n Br Br28 1.0000 0.5896 0.5724 0.8210 1.0000\n Br Br29 1.0000 0.4419 0.3865 0.4302 1.0000\n Br Br30 1.0000 0.8137 0.7238 0.9749 1.0000\n Br Br31 1.0000 0.4588 0.6073 0.9539 1.0000\n Br Br32 1.0000 0.1170 0.3222 0.4357 1.0000\n Br Br33 1.0000 0.1390 0.5372 0.9770 1.0000\n Br Br34 1.0000 0.8610 0.4628 0.0230 1.0000\n Br Br35 1.0000 0.8830 0.6778 0.5643 1.0000\n Br Br36 1.0000 0.5412 0.3927 0.0461 1.0000\n Br Br37 1.0000 0.7334 0.0808 0.8193 1.0000\n Br Br38 1.0000 0.5581 0.6135 0.5698 1.0000\n Br Br39 1.0000 0.4104 0.4276 0.1790 1.0000\n Br Br40 1.0000 0.2446 0.5396 0.5848 1.0000\n Br Br41 1.0000 0.9085 0.6396 0.1737 1.0000\n Br Br42 1.0000 0.2892 0.4952 0.3150 1.0000\n Br Br43 1.0000 0.7669 0.6498 0.3022 1.0000\n Br Br44 1.0000 0.9597 0.8670 0.7241 1.0000\n Br Br45 1.0000 0.3393 0.6788 0.7664 1.0000\n Br Br46 1.0000 0.6586 0.8067 0.7348 1.0000\n Br Br47 1.0000 0.0276 0.6338 0.7798 1.0000\n Br Br48 1.0000 0.6045 0.6920 0.4149 1.0000\n Br Br49 1.0000 0.7468 0.9530 0.9062 1.0000\n Br Br50 1.0000 0.0403 0.5574 0.3739 1.0000\n Br Br51 1.0000 0.7616 0.9085 0.9653 1.0000\n Br Br52 1.0000 0.1709 0.5428 0.1402 1.0000\n Br Br53 1.0000 0.9347 0.7892 0.8664 1.0000\n Br Br54 1.0000 0.6435 0.7234 0.1107 1.0000\n Br Br55 1.0000 0.8507 0.9483 0.5138 1.0000\n Br Br56 1.0000 0.5304 0.8828 0.5355 1.0000\n Br Br57 1.0000 0.4007 0.8778 0.6689 1.0000\n Br Br58 1.0000 0.1846 0.7753 0.5173 1.0000\n Br Br59 1.0000 0.5536 0.8120 0.2625 1.0000\n Br Br60 1.0000 0.3425 0.8034 0.3788 1.0000\n Br Br61 1.0000 0.9519 0.9360 0.1248 1.0000\n Br Br62 1.0000 0.8509 0.0077 0.3654 1.0000\n Br Br63 1.0000 0.2654 0.9509 0.8066 1.0000\n Br Br64 1.0000 0.3705 0.8010 0.0837 1.0000\n Br Br65 1.0000 0.0666 0.8620 0.3302 1.0000\n Br Br66 1.0000 0.2327 0.8620 0.2091 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "a82cf36f-0fb4-4d09-8339-311f6c805d71", "mp_id": "mp-7926", "action_prompt": "Rotate all surrounding atoms within 3.5724 angstrom of the center atom at index 8 by 93.0719 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSe2\n_chemical_formula_sum 'Ta4 Se8'\n_cell_volume 281.7553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.3733 1\n Ta Ta1 1 0.3333 0.6667 0.8733 1\n Ta Ta2 1 0.6667 0.3333 0.1221 1\n Ta Ta3 1 0.3333 0.6667 0.6221 1\n Se Se4 1 0.6667 0.3333 0.9352 1\n Se Se5 1 0.3333 0.6667 0.4352 1\n Se Se6 1 0.6667 0.3333 0.8114 1\n Se Se7 1 0.3333 0.6667 0.3114 1\n Se Se8 1 -0.0000 -0.0000 0.0602 1\n Se Se9 1 -0.0000 -0.0000 0.5602 1\n Se Se10 1 -0.0000 0.0000 0.1838 1\n Se Se11 1 -0.0000 -0.0000 0.6838 1\n", "output": "data_image0\n_chemical_formula_structural Ta4Se8\n_chemical_formula_sum \"Ta4 Se8\"\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.3733 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.8733 1.0000\n Ta Ta3 1.0000 0.6182 0.3333 0.9924 1.0000\n Ta Ta4 1.0000 0.3333 0.6667 0.6221 1.0000\n Se Se1 1.0000 0.6667 0.3333 0.9352 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.4352 1.0000\n Se Se3 1.0000 0.6667 0.3333 0.8114 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.3114 1.0000\n Se Se5 1.0000 0.0000 0.0000 0.0602 1.0000\n Se Se6 1.0000 0.0000 0.0000 0.5602 1.0000\n Se Se7 1.0000 0.9557 0.0000 0.0536 1.0000\n Se Se8 1.0000 0.0000 0.0000 0.6838 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "d34c78b1-077c-472f-a02f-20c930720b51", "mp_id": "mp-803628", "action_prompt": "Rotate all surrounding atoms within 3.6449 angstrom of the center atom at index 26 by 117.0413 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4TiCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo3O8\n_chemical_formula_sum 'Li8 Ti2 Co6 O16'\n_cell_volume 294.4704\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 1.0000 0.5000 1\n Li Li2 1 0.2499 0.2503 0.2486 1\n Li Li3 1 0.7501 0.7497 0.7514 1\n Li Li4 1 0.2528 0.7527 0.7494 1\n Li Li5 1 0.7472 0.2473 0.2506 1\n Li Li6 1 0.0000 0.5000 0.0000 1\n Li Li7 1 0.5000 0.0000 0.5000 1\n Ti Ti8 1 0.0000 0.0000 1.0000 1\n Ti Ti9 1 0.5000 0.5000 0.5000 1\n Co Co10 1 0.2524 0.7507 0.2497 1\n Co Co11 1 0.7476 0.2493 0.7503 1\n Co Co12 1 0.5000 0.0000 0.0000 1\n Co Co13 1 0.2473 0.2511 0.7487 1\n Co Co14 1 0.7527 0.7489 0.2513 1\n Co Co15 1 0.0000 0.5000 0.5000 1\n O O16 1 0.0176 0.5196 0.2653 1\n O O17 1 0.5082 0.0214 0.7680 1\n O O18 1 0.4918 0.9786 0.2320 1\n O O19 1 0.9824 0.4804 0.7347 1\n O O20 1 0.2543 0.7749 0.9999 1\n O O21 1 0.7369 0.2633 0.5015 1\n O O22 1 0.2631 0.7367 0.4985 1\n O O23 1 0.7457 0.2251 0.0001 1\n O O24 1 0.2549 0.2666 0.5007 1\n O O25 1 0.7696 0.7582 0.0035 1\n O O26 1 0.4968 0.5042 0.2631 1\n O O27 1 0.9932 0.0050 0.7628 1\n O O28 1 0.2304 0.2418 0.9965 1\n O O29 1 0.7451 0.7334 0.4993 1\n O O30 1 0.0068 0.9950 0.2372 1\n O O31 1 0.5032 0.4958 0.7369 1\n", "output": "data_image0\n_chemical_formula_structural Li8Ti2Co6O16\n_chemical_formula_sum \"Li8 Ti2 Co6 O16\"\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4908 0.5102 0.0000 1.0000\n Li Li2 1.0000 0.0000 1.0000 0.5000 1.0000\n Li Li3 1.0000 0.3863 0.8353 0.2486 1.0000\n Li Li4 1.0000 0.7501 0.7497 0.7514 1.0000\n Li Li5 1.0000 0.2528 0.7527 0.7494 1.0000\n Li Li6 1.0000 0.1494 0.3948 0.2506 1.0000\n Li Li7 1.0000 0.0000 0.5000 3e-06 1.0000\n Li Li8 1.0000 0.0456 0.7162 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 1.0000 1.0000\n Ti Ti2 1.0000 0.4923 0.4970 0.5000 1.0000\n Co Co1 1.0000 0.8322 0.6136 0.2497 1.0000\n Co Co2 1.0000 0.7476 0.2493 0.7503 1.0000\n Co Co3 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co4 1.0000 0.2473 0.2511 0.7487 1.0000\n Co Co5 1.0000 0.5950 0.1699 0.2513 1.0000\n Co Co6 1.0000 0.7277 0.9410 0.5000 1.0000\n O O1 1.0000 0.7363 0.9230 0.2653 1.0000\n O O2 1.0000 0.5082 0.0214 0.7680 1.0000\n O O3 1.0000 0.9230 0.3015 0.2320 1.0000\n O O4 1.0000 0.9824 0.4804 0.7347 1.0000\n O O5 1.0000 0.8551 0.5814 0.9999 1.0000\n O O6 1.0000 0.1693 0.3903 0.5015 1.0000\n O O7 1.0000 0.8153 0.6036 0.4985 1.0000\n O O8 1.0000 0.1295 0.4125 0.0001 1.0000\n O O9 1.0000 0.3992 0.8169 0.5007 1.0000\n O O10 1.0000 0.5946 0.1575 0.0035 1.0000\n O O11 1.0000 0.4968 0.5042 0.2631 1.0000\n O O12 1.0000 0.9932 0.0050 0.7628 1.0000\n O O13 1.0000 0.3900 0.8364 0.9965 1.0000\n O O14 1.0000 0.5855 0.1769 0.4993 1.0000\n O O15 1.0000 0.0068 0.9950 0.2372 1.0000\n O O16 1.0000 0.5032 0.4958 0.7369 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "f62ddb2a-3c13-4681-a173-891f04bb2353", "mp_id": "mp-8058", "action_prompt": "Rotate all surrounding atoms within 3.5718 angstrom of the center atom at index 2 by 131.4234 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_YAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsO4\n_chemical_formula_sum 'Y2 As2 O8'\n_cell_volume 157.6557\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3750 0.6250 0.7500 1\n Y Y1 1 0.6250 0.3750 0.2500 1\n As As2 1 0.8750 0.1250 0.7500 1\n As As3 1 0.1250 0.8750 0.2500 1\n O O4 1 0.3000 0.2318 0.4318 1\n O O5 1 0.8682 0.3000 0.5682 1\n O O6 1 0.2318 0.3000 0.9318 1\n O O7 1 0.3000 0.8682 0.0682 1\n O O8 1 0.1318 0.7000 0.4318 1\n O O9 1 0.7000 0.7682 0.5682 1\n O O10 1 0.7000 0.1318 0.9318 1\n O O11 1 0.7682 0.7000 0.0682 1\n", "output": "data_image0\n_chemical_formula_structural Y2As2O8\n_chemical_formula_sum \"Y2 As2 O8\"\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.8801 0.9420 0.3840 1.0000\n Y Y2 1.0000 0.6250 0.3750 0.2500 1.0000\n As As1 1.0000 0.8750 0.1250 0.7500 1.0000\n As As2 1.0000 0.1250 0.8750 0.2500 1.0000\n O O1 1.0000 0.4787 0.7312 0.4307 1.0000\n O O2 1.0000 0.9676 0.4644 0.8970 1.0000\n O O3 1.0000 0.8175 0.4905 0.3128 1.0000\n O O4 1.0000 0.9083 0.7452 0.8221 1.0000\n O O5 1.0000 0.0885 0.3634 0.7585 1.0000\n O O6 1.0000 0.5773 0.0965 0.2248 1.0000\n O O7 1.0000 0.1478 0.0826 0.8334 1.0000\n O O8 1.0000 0.2386 0.3372 0.3427 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "b0809eed-61e6-4616-87b9-3b070f64113d", "mp_id": "mp-807001", "action_prompt": "Rotate all surrounding atoms within 2.7686 angstrom of the center atom at index 30 by 97.1838 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiFe2F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2F5\n_chemical_formula_sum 'Li4 Fe8 F20'\n_cell_volume 423.3561\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4392 0.7942 0.2089 1\n Li Li1 1 0.1672 0.3070 0.2113 1\n Li Li2 1 0.8328 0.6930 0.7887 1\n Li Li3 1 0.5608 0.2058 0.7911 1\n Fe Fe4 1 0.7942 0.5458 0.1869 1\n Fe Fe5 1 0.7928 0.0416 0.1699 1\n Fe Fe6 1 0.5832 0.3399 0.3937 1\n Fe Fe7 1 0.1144 0.8545 0.3927 1\n Fe Fe8 1 0.8856 0.1455 0.6073 1\n Fe Fe9 1 0.4168 0.6601 0.6063 1\n Fe Fe10 1 0.2072 0.9584 0.8301 1\n Fe Fe11 1 0.2058 0.4542 0.8131 1\n F F12 1 0.7690 0.7437 0.0018 1\n F F13 1 0.7320 0.2540 0.0016 1\n F F14 1 0.2680 0.7460 0.9984 1\n F F15 1 0.2311 0.2563 0.9982 1\n F F16 1 0.5768 0.5593 0.2223 1\n F F17 1 0.8668 0.8691 0.3918 1\n F F18 1 0.5719 0.0467 0.2189 1\n F F19 1 0.8273 0.3260 0.3847 1\n F F20 1 0.0333 0.5531 0.2328 1\n F F21 1 0.3452 0.8307 0.3979 1\n F F22 1 0.0370 0.0593 0.2174 1\n F F23 1 0.3539 0.3810 0.4043 1\n F F24 1 0.6461 0.6190 0.5957 1\n F F25 1 0.9630 0.9407 0.7826 1\n F F26 1 0.6548 0.1693 0.6021 1\n F F27 1 0.9667 0.4469 0.7672 1\n F F28 1 0.1727 0.6740 0.6153 1\n F F29 1 0.4281 0.9533 0.7811 1\n F F30 1 0.1332 0.1309 0.6082 1\n F F31 1 0.4232 0.4407 0.7777 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8F20\n_chemical_formula_sum \"Li4 Fe8 F20\"\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4392 0.7942 0.2089 1.0000\n Li Li2 1.0000 0.1672 0.3070 0.2113 1.0000\n Li Li3 1.0000 0.8328 0.6930 0.7887 1.0000\n Li Li4 1.0000 0.5608 0.2058 0.7911 1.0000\n Fe Fe1 1.0000 0.7942 0.5458 0.1869 1.0000\n Fe Fe2 1.0000 0.7928 0.0416 0.1699 1.0000\n Fe Fe3 1.0000 0.5832 0.3399 0.3937 1.0000\n Fe Fe4 1.0000 0.9247 0.2182 0.3927 1.0000\n Fe Fe5 1.0000 0.8427 0.4278 0.6073 1.0000\n Fe Fe6 1.0000 0.4168 0.6601 0.6063 1.0000\n Fe Fe7 1.0000 0.0817 0.2378 0.8301 1.0000\n Fe Fe8 1.0000 0.2058 0.4542 0.8131 1.0000\n F F1 1.0000 0.7690 0.7437 0.0018 1.0000\n F F2 1.0000 0.7320 0.2540 0.0016 1.0000\n F F3 1.0000 0.2680 0.7460 0.9984 1.0000\n F F4 1.0000 0.3043 0.1395 0.9982 1.0000\n F F5 1.0000 0.5768 0.5593 0.2223 1.0000\n F F6 1.0000 0.8668 0.8691 0.3918 1.0000\n F F7 1.0000 0.5719 0.0467 0.2189 1.0000\n F F8 1.0000 0.8273 0.3260 0.3847 1.0000\n F F9 1.0000 0.0333 0.5531 0.2328 1.0000\n F F10 1.0000 0.3452 0.8307 0.3979 1.0000\n F F11 1.0000 0.0223 0.1291 0.2174 1.0000\n F F12 1.0000 0.3539 0.3810 0.4043 1.0000\n F F13 1.0000 0.6461 0.6190 0.5957 1.0000\n F F14 1.0000 0.7450 0.5169 0.7826 1.0000\n F F15 1.0000 0.6548 0.1693 0.6021 1.0000\n F F16 1.0000 0.9667 0.4469 0.7672 1.0000\n F F17 1.0000 0.1727 0.6740 0.6153 1.0000\n F F18 1.0000 0.4281 0.9533 0.7811 1.0000\n F F19 1.0000 0.1332 0.1309 0.6082 1.0000\n F F20 1.0000 0.4232 0.4407 0.7777 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e73ca775-8438-4fa6-a956-e5dd678197e6", "mp_id": "mp-818638", "action_prompt": "Rotate all surrounding atoms within 1.3584 angstrom of the center atom at index 7 by 156.8736 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_NdFeC6N6O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdFeC6N6O5\n_chemical_formula_sum 'Nd2 Fe2 C12 N12 O10'\n_cell_volume 690.3818\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.3224 0.3541 1\n Nd Nd1 1 0.7500 0.6776 0.6459 1\n Fe Fe2 1 0.5000 0.0000 0.0000 1\n Fe Fe3 1 0.0000 0.0000 0.0000 1\n C C4 1 0.4183 0.7567 0.1162 1\n C C5 1 0.4184 0.1257 0.1174 1\n C C6 1 0.4195 0.1175 0.7664 1\n C C7 1 0.9183 0.2433 0.8838 1\n C C8 1 0.9184 0.8743 0.8826 1\n C C9 1 0.9195 0.8825 0.2336 1\n C C10 1 0.5817 0.2433 0.8838 1\n C C11 1 0.5816 0.8743 0.8826 1\n C C12 1 0.5805 0.8825 0.2336 1\n C C13 1 0.0817 0.7567 0.1162 1\n C C14 1 0.0816 0.1257 0.1174 1\n C C15 1 0.0805 0.1175 0.7664 1\n N N16 1 0.3672 0.6119 0.1895 1\n N N17 1 0.3675 0.1962 0.1916 1\n N N18 1 0.3711 0.1876 0.6268 1\n N N19 1 0.8672 0.3881 0.8105 1\n N N20 1 0.8675 0.8038 0.8084 1\n N N21 1 0.8711 0.8124 0.3732 1\n N N22 1 0.6328 0.3881 0.8105 1\n N N23 1 0.6325 0.8038 0.8084 1\n N N24 1 0.6289 0.8124 0.3732 1\n N N25 1 0.1328 0.6119 0.1895 1\n N N26 1 0.1325 0.1962 0.1916 1\n N N27 1 0.1289 0.1876 0.6268 1\n O O28 1 0.2500 0.5803 0.8366 1\n O O29 1 0.2500 0.8907 0.5136 1\n O O30 1 0.2500 0.6015 0.5106 1\n O O31 1 0.7500 0.4197 0.1634 1\n O O32 1 0.7500 0.1093 0.4864 1\n O O33 1 0.7500 0.3985 0.4894 1\n O O34 1 0.3328 0.6338 0.7304 1\n O O35 1 0.8328 0.3662 0.2696 1\n O O36 1 0.6672 0.3662 0.2696 1\n O O37 1 0.1672 0.6338 0.7304 1\n", "output": "data_image0\n_chemical_formula_structural Nd2Fe2C12N12O10\n_chemical_formula_sum \"Nd2 Fe2 C12 N12 O10\"\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.3224 0.3541 1.0000\n Nd Nd2 1.0000 0.7500 0.6776 0.6459 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.4183 0.7567 0.1162 1.0000\n C C2 1.0000 0.4184 0.1257 0.1174 1.0000\n C C3 1.0000 0.4195 0.1175 0.7664 1.0000\n C C4 1.0000 0.9183 0.2433 0.8838 1.0000\n C C5 1.0000 0.9184 0.8743 0.8826 1.0000\n C C6 1.0000 0.9195 0.8825 0.2336 1.0000\n C C7 1.0000 0.5817 0.2433 0.8838 1.0000\n C C8 1.0000 0.5816 0.8743 0.8826 1.0000\n C C9 1.0000 0.5805 0.8825 0.2336 1.0000\n C C10 1.0000 0.0817 0.7567 0.1162 1.0000\n C C11 1.0000 0.0816 0.1257 0.1174 1.0000\n C C12 1.0000 0.0805 0.1175 0.7664 1.0000\n N N1 1.0000 0.3672 0.6119 0.1895 1.0000\n N N2 1.0000 0.3675 0.1962 0.1916 1.0000\n N N3 1.0000 0.3711 0.1876 0.6268 1.0000\n N N4 1.0000 0.9413 0.1450 0.8105 1.0000\n N N5 1.0000 0.8675 0.8038 0.8084 1.0000\n N N6 1.0000 0.8711 0.8124 0.3732 1.0000\n N N7 1.0000 0.6328 0.3881 0.8105 1.0000\n N N8 1.0000 0.6325 0.8038 0.8084 1.0000\n N N9 1.0000 0.6289 0.8124 0.3732 1.0000\n N N10 1.0000 0.1328 0.6119 0.1895 1.0000\n N N11 1.0000 0.1325 0.1962 0.1916 1.0000\n N N12 1.0000 0.1289 0.1876 0.6268 1.0000\n O O1 1.0000 0.2500 0.5803 0.8366 1.0000\n O O2 1.0000 0.2500 0.8907 0.5136 1.0000\n O O3 1.0000 0.2500 0.6015 0.5106 1.0000\n O O4 1.0000 0.7500 0.4197 0.1634 1.0000\n O O5 1.0000 0.7500 0.1093 0.4864 1.0000\n O O6 1.0000 0.7500 0.3985 0.4894 1.0000\n O O7 1.0000 0.3328 0.6338 0.7304 1.0000\n O O8 1.0000 0.8328 0.3662 0.2696 1.0000\n O O9 1.0000 0.6672 0.3662 0.2696 1.0000\n O O10 1.0000 0.1672 0.6338 0.7304 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "e4d0d51f-07ae-48e7-b4b7-068ca01cce11", "mp_id": "mp-850260", "action_prompt": "Rotate all surrounding atoms within 2.7636 angstrom of the center atom at index 40 by 215.5226 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li8MnFe7(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnFe7(BO3)8\n_chemical_formula_sum 'Li8 Mn1 Fe7 B8 O24'\n_cell_volume 501.8295\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8477 0.0661 0.3890 1\n Li Li1 1 0.1512 0.4357 0.1110 1\n Li Li2 1 0.6532 0.1826 0.8610 1\n Li Li3 1 0.3490 0.3163 0.6393 1\n Li Li4 1 0.6523 0.6871 0.3586 1\n Li Li5 1 0.3486 0.8132 0.1412 1\n Li Li6 1 0.8492 0.5640 0.8912 1\n Li Li7 1 0.1498 0.9343 0.6091 1\n Mn Mn8 1 0.1684 0.0271 0.7899 1\n Fe Fe9 1 0.6627 0.2774 0.0402 1\n Fe Fe10 1 0.3377 0.2222 0.4599 1\n Fe Fe11 1 0.1640 0.5228 0.2927 1\n Fe Fe12 1 0.8211 0.4747 0.7103 1\n Fe Fe13 1 0.6735 0.7754 0.5389 1\n Fe Fe14 1 0.8370 0.9768 0.2074 1\n Fe Fe15 1 0.3243 0.7224 0.9615 1\n B B16 1 0.3289 0.0388 0.2969 1\n B B17 1 0.8301 0.2875 0.5463 1\n B B18 1 0.6709 0.4617 0.2030 1\n B B19 1 0.1728 0.2125 0.9544 1\n B B20 1 0.8275 0.7869 0.0466 1\n B B21 1 0.3296 0.5350 0.7967 1\n B B22 1 0.1735 0.7128 0.4535 1\n B B23 1 0.6685 0.9649 0.7019 1\n O O24 1 0.5899 0.0130 0.3082 1\n O O25 1 0.1834 0.1689 0.3456 1\n O O26 1 0.7059 0.1745 0.4888 1\n O O27 1 0.2941 0.3275 0.0115 1\n O O28 1 0.7863 0.0807 0.7595 1\n O O29 1 0.8164 0.3309 0.1544 1\n O O30 1 0.3199 0.0805 0.9072 1\n O O31 1 0.0901 0.2621 0.5571 1\n O O32 1 0.4101 0.4873 0.1917 1\n O O33 1 0.9126 0.2366 0.9425 1\n O O34 1 0.6871 0.4202 0.5946 1\n O O35 1 0.2056 0.4219 0.7400 1\n O O36 1 0.7952 0.5749 0.2600 1\n O O37 1 0.3159 0.5811 0.4046 1\n O O38 1 0.0894 0.7647 0.0583 1\n O O39 1 0.5899 0.5128 0.8086 1\n O O40 1 0.9124 0.7367 0.4423 1\n O O41 1 0.6845 0.9188 0.0951 1\n O O42 1 0.1866 0.6670 0.8459 1\n O O43 1 0.2047 0.9256 0.2396 1\n O O44 1 0.7066 0.6721 0.9901 1\n O O45 1 0.2959 0.8259 0.5103 1\n O O46 1 0.8166 0.8303 0.6552 1\n O O47 1 0.4090 0.9877 0.6883 1\n", "output": "data_image0\n_chemical_formula_structural Li8MnFe7B8O24\n_chemical_formula_sum \"Li8 Mn1 Fe7 B8 O24\"\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8977 0.0219 0.5010 1.0000\n Li Li2 1.0000 0.1512 0.4357 0.1110 1.0000\n Li Li3 1.0000 0.6532 0.1826 0.8610 1.0000\n Li Li4 1.0000 0.3490 0.3163 0.6393 1.0000\n Li Li5 1.0000 0.9785 0.6073 0.5607 1.0000\n Li Li6 1.0000 0.3486 0.8132 0.1412 1.0000\n Li Li7 1.0000 0.8492 0.5640 0.8912 1.0000\n Li Li8 1.0000 0.1498 0.9343 0.6091 1.0000\n Mn Mn1 1.0000 0.1684 0.0271 0.7899 1.0000\n Fe Fe1 1.0000 0.6627 0.2774 0.0402 1.0000\n Fe Fe2 1.0000 0.3377 0.2222 0.4599 1.0000\n Fe Fe3 1.0000 0.1640 0.5228 0.2927 1.0000\n Fe Fe4 1.0000 0.8211 0.4747 0.7103 1.0000\n Fe Fe5 1.0000 0.2738 0.8268 0.4086 1.0000\n Fe Fe6 1.0000 0.8370 0.9768 0.2074 1.0000\n Fe Fe7 1.0000 0.3243 0.7224 0.9615 1.0000\n B B1 1.0000 0.3289 0.0388 0.2969 1.0000\n B B2 1.0000 0.8301 0.2875 0.5463 1.0000\n B B3 1.0000 0.6709 0.4617 0.2030 1.0000\n B B4 1.0000 0.1728 0.2125 0.9544 1.0000\n B B5 1.0000 0.8275 0.7869 0.0466 1.0000\n B B6 1.0000 0.3296 0.5350 0.7967 1.0000\n B B7 1.0000 0.5320 0.6651 0.5743 1.0000\n B B8 1.0000 0.6685 0.9649 0.7019 1.0000\n O O1 1.0000 0.5899 0.0130 0.3082 1.0000\n O O2 1.0000 0.1834 0.1689 0.3456 1.0000\n O O3 1.0000 0.7059 0.1745 0.4888 1.0000\n O O4 1.0000 0.2941 0.3275 0.0115 1.0000\n O O5 1.0000 0.7863 0.0807 0.7595 1.0000\n O O6 1.0000 0.8164 0.3309 0.1544 1.0000\n O O7 1.0000 0.3199 0.0805 0.9072 1.0000\n O O8 1.0000 0.0901 0.2621 0.5571 1.0000\n O O9 1.0000 0.4101 0.4873 0.1917 1.0000\n O O10 1.0000 0.9126 0.2366 0.9425 1.0000\n O O11 1.0000 0.6871 0.4202 0.5946 1.0000\n O O12 1.0000 0.2056 0.4219 0.7400 1.0000\n O O13 1.0000 0.7952 0.5749 0.2600 1.0000\n O O14 1.0000 0.3359 0.5088 0.5877 1.0000\n O O15 1.0000 0.0894 0.7647 0.0583 1.0000\n O O16 1.0000 0.5899 0.5128 0.8086 1.0000\n O O17 1.0000 0.9124 0.7367 0.4423 1.0000\n O O18 1.0000 0.6845 0.9188 0.0951 1.0000\n O O19 1.0000 0.1866 0.6670 0.8459 1.0000\n O O20 1.0000 0.2047 0.9256 0.2396 1.0000\n O O21 1.0000 0.7066 0.6721 0.9901 1.0000\n O O22 1.0000 0.5278 0.8284 0.5040 1.0000\n O O23 1.0000 0.8166 0.8303 0.6552 1.0000\n O O24 1.0000 0.4090 0.9877 0.6883 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2d84a74a-b567-49ad-9753-e59aa8ef6442", "mp_id": "mp-850784", "action_prompt": "Rotate all surrounding atoms within 3.4527 angstrom of the center atom at index 32 by 87.3197 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Mn3(BO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3(BO3)3\n_chemical_formula_sum 'Li4 Mn6 B6 O18'\n_cell_volume 377.4021\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8148 0.4692 0.1278 1\n Li Li1 1 0.4750 0.7766 0.4609 1\n Li Li2 1 0.5250 0.2234 0.5391 1\n Li Li3 1 0.1852 0.5308 0.8722 1\n Mn Mn4 1 0.3641 0.5103 0.2561 1\n Mn Mn5 1 0.0127 0.8372 0.5912 1\n Mn Mn6 1 0.6766 0.1553 0.9170 1\n Mn Mn7 1 0.3234 0.8447 0.0830 1\n Mn Mn8 1 0.9873 0.1628 0.4088 1\n Mn Mn9 1 0.6359 0.4897 0.7439 1\n B B10 1 0.2437 0.2913 0.0342 1\n B B11 1 0.9079 0.6174 0.3615 1\n B B12 1 0.5743 0.9521 0.6905 1\n B B13 1 0.4257 0.0479 0.3095 1\n B B14 1 0.0921 0.3826 0.6385 1\n B B15 1 0.7563 0.7087 0.9658 1\n O O16 1 0.4695 0.2201 0.0489 1\n O O17 1 0.1365 0.5519 0.3791 1\n O O18 1 0.7585 0.5392 0.2706 1\n O O19 1 0.4368 0.8993 0.5971 1\n O O20 1 0.1872 0.4382 0.1146 1\n O O21 1 0.8449 0.7648 0.4382 1\n O O22 1 0.5600 0.1364 0.7629 1\n O O23 1 0.7551 0.8356 0.7127 1\n O O24 1 0.9031 0.7615 0.0557 1\n O O25 1 0.0969 0.2385 0.9443 1\n O O26 1 0.2449 0.1644 0.2873 1\n O O27 1 0.4400 0.8636 0.2371 1\n O O28 1 0.1551 0.2352 0.5618 1\n O O29 1 0.8128 0.5618 0.8854 1\n O O30 1 0.5632 0.1007 0.4029 1\n O O31 1 0.2415 0.4608 0.7294 1\n O O32 1 0.8635 0.4481 0.6209 1\n O O33 1 0.5305 0.7799 0.9511 1\n", "output": "data_image0\n_chemical_formula_structural Li4Mn6B6O18\n_chemical_formula_sum \"Li4 Mn6 B6 O18\"\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8148 0.4692 0.1278 1.0000\n Li Li2 1.0000 0.4750 0.7766 0.4609 1.0000\n Li Li3 1.0000 0.6909 0.6117 0.5366 1.0000\n Li Li4 1.0000 0.1852 0.5308 0.8722 1.0000\n Mn Mn1 1.0000 0.3641 0.5103 0.2561 1.0000\n Mn Mn2 1.0000 0.9193 0.5927 0.7819 1.0000\n Mn Mn3 1.0000 0.6766 0.1553 0.9170 1.0000\n Mn Mn4 1.0000 0.3234 0.8447 0.0830 1.0000\n Mn Mn5 1.0000 0.3201 0.9258 0.5234 1.0000\n Mn Mn6 1.0000 0.4833 0.1486 0.6271 1.0000\n B B1 1.0000 0.2437 0.2913 0.0342 1.0000\n B B2 1.0000 0.9079 0.6174 0.3615 1.0000\n B B3 1.0000 0.3310 0.3657 0.8200 1.0000\n B B4 1.0000 0.4257 0.0479 0.3095 1.0000\n B B5 1.0000 0.0936 0.3922 0.5927 1.0000\n B B6 1.0000 0.7563 0.7087 0.9658 1.0000\n O O1 1.0000 0.4695 0.2201 0.0489 1.0000\n O O2 1.0000 0.1365 0.5519 0.3791 1.0000\n O O3 1.0000 0.7585 0.5392 0.2706 1.0000\n O O4 1.0000 0.3163 0.5891 0.8067 1.0000\n O O5 1.0000 0.1872 0.4382 0.1146 1.0000\n O O6 1.0000 0.9479 0.9614 0.7659 1.0000\n O O7 1.0000 0.5013 0.0372 0.4816 1.0000\n O O8 1.0000 0.5248 0.2893 0.7706 1.0000\n O O9 1.0000 0.9031 0.7615 0.0557 1.0000\n O O10 1.0000 0.0969 0.2385 0.9443 1.0000\n O O11 1.0000 0.2449 0.1644 0.2873 1.0000\n O O12 1.0000 0.4400 0.8636 0.2371 1.0000\n O O13 1.0000 0.2914 0.5571 0.5394 1.0000\n O O14 1.0000 0.8128 0.5618 0.8854 1.0000\n O O15 1.0000 0.9231 0.9294 0.4986 1.0000\n O O16 1.0000 0.1148 0.1797 0.6166 1.0000\n O O17 1.0000 0.8635 0.4481 0.6209 1.0000\n O O18 1.0000 0.5305 0.7799 0.9511 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "538cfc71-65d7-4781-8fe8-24feaae1cc02", "mp_id": "mp-850942", "action_prompt": "Rotate all surrounding atoms within 2.6520 angstrom of the center atom at index 18 by 203.0494 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 444.1245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0030 0.8231 0.4168 1\n Mn Mn1 1 0.9679 0.1665 0.2452 1\n Mn Mn2 1 0.0042 0.8464 0.0843 1\n Mn Mn3 1 0.9949 0.8489 0.7467 1\n Mn Mn4 1 0.9918 0.1830 0.5832 1\n Mn Mn5 1 0.9900 0.1707 0.9047 1\n Mn Mn6 1 0.4898 0.6488 0.5955 1\n Mn Mn7 1 0.4915 0.6727 0.9269 1\n Mn Mn8 1 0.5053 0.6479 0.2570 1\n Mn Mn9 1 0.4929 0.3365 0.0842 1\n Mn Mn10 1 0.4911 0.3493 0.4070 1\n Mn Mn11 1 0.5132 0.3485 0.7470 1\n O O12 1 0.7777 0.1129 0.1338 1\n O O13 1 0.7762 0.1113 0.7959 1\n O O14 1 0.7177 0.3929 0.3089 1\n O O15 1 0.7073 0.3953 0.6427 1\n O O16 1 0.2750 0.6091 0.0366 1\n O O17 1 0.2865 0.6095 0.3573 1\n O O18 1 0.2664 0.6096 0.6966 1\n F F19 1 0.7633 0.8903 0.3072 1\n F F20 1 0.7769 0.8902 0.6378 1\n F F21 1 0.7866 0.8866 0.9744 1\n F F22 1 0.7570 0.1216 0.4684 1\n F F23 1 0.7350 0.6184 0.1500 1\n F F24 1 0.7232 0.6204 0.4880 1\n F F25 1 0.7504 0.6184 0.8159 1\n F F26 1 0.7314 0.3820 0.9805 1\n F F27 1 0.2731 0.3720 0.1905 1\n F F28 1 0.2670 0.3837 0.5144 1\n F F29 1 0.3008 0.3792 0.8566 1\n F F30 1 0.2350 0.8749 0.1962 1\n F F31 1 0.2379 0.8810 0.5317 1\n F F32 1 0.2137 0.1096 0.3562 1\n F F33 1 0.2409 0.1045 0.0187 1\n F F34 1 0.2281 0.8813 0.8529 1\n F F35 1 0.2374 0.1030 0.6904 1\n", "output": "data_image0\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum \"Mn12 O7 F17\"\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0030 0.8231 0.4168 1.0000\n Mn Mn2 1.0000 0.9679 0.1665 0.2452 1.0000\n Mn Mn3 1.0000 0.0042 0.8464 0.0843 1.0000\n Mn Mn4 1.0000 0.6129 0.8588 0.5597 1.0000\n Mn Mn5 1.0000 0.9918 0.1830 0.5832 1.0000\n Mn Mn6 1.0000 0.9900 0.1707 0.9047 1.0000\n Mn Mn7 1.0000 0.9254 0.6399 0.7629 1.0000\n Mn Mn8 1.0000 0.4915 0.6727 0.9269 1.0000\n Mn Mn9 1.0000 0.5053 0.6479 0.2570 1.0000\n Mn Mn10 1.0000 0.4929 0.3365 0.0842 1.0000\n Mn Mn11 1.0000 0.4911 0.3493 0.4070 1.0000\n Mn Mn12 1.0000 0.1587 0.3551 0.6238 1.0000\n O O1 1.0000 0.7777 0.1129 0.1338 1.0000\n O O2 1.0000 0.7762 0.1113 0.7959 1.0000\n O O3 1.0000 0.7177 0.3929 0.3089 1.0000\n O O4 1.0000 0.8390 0.3924 0.6964 1.0000\n O O5 1.0000 0.2750 0.6091 0.0366 1.0000\n O O6 1.0000 0.2865 0.6095 0.3573 1.0000\n O O7 1.0000 0.2664 0.6096 0.6966 1.0000\n F F1 1.0000 0.7633 0.8903 0.3072 1.0000\n F F2 1.0000 0.7769 0.8902 0.6378 1.0000\n F F3 1.0000 0.7866 0.8866 0.9744 1.0000\n F F4 1.0000 0.7570 0.1216 0.4684 1.0000\n F F5 1.0000 0.7350 0.6184 0.1500 1.0000\n F F6 1.0000 0.7232 0.6204 0.4880 1.0000\n F F7 1.0000 0.7504 0.6184 0.8159 1.0000\n F F8 1.0000 0.7314 0.3820 0.9805 1.0000\n F F9 1.0000 0.2731 0.3720 0.1905 1.0000\n F F10 1.0000 0.2670 0.3837 0.5144 1.0000\n F F11 1.0000 0.3008 0.3792 0.8566 1.0000\n F F12 1.0000 0.2350 0.8749 0.1962 1.0000\n F F13 1.0000 0.2379 0.8810 0.5317 1.0000\n F F14 1.0000 0.2137 0.1096 0.3562 1.0000\n F F15 1.0000 0.2410 0.1045 0.0187 1.0000\n F F16 1.0000 0.2281 0.8813 0.8529 1.0000\n F F17 1.0000 0.2374 0.1030 0.6904 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "2eae1fed-77e3-4618-a536-90cc306c80ce", "mp_id": "mp-861324", "action_prompt": "Rotate all surrounding atoms within 2.8328 angstrom of the center atom at index 39 by 59.5110 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_GaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeO3\n_chemical_formula_sum 'Ga8 Fe8 O24'\n_cell_volume 435.6251\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2030 0.3234 0.0341 1\n Ga Ga1 1 0.0010 0.8250 0.1535 1\n Ga Ga2 1 0.6938 0.1856 0.1610 1\n Ga Ga3 1 0.6940 0.6849 0.3384 1\n Ga Ga4 1 0.0011 0.3237 0.3465 1\n Ga Ga5 1 0.5008 0.6747 0.6518 1\n Ga Ga6 1 0.1937 0.3131 0.6606 1\n Ga Ga7 1 0.4997 0.1764 0.8471 1\n Fe Fe8 1 0.4171 0.8122 0.1517 1\n Fe Fe9 1 0.4168 0.3096 0.3465 1\n Fe Fe10 1 0.2030 0.8240 0.4689 1\n Fe Fe11 1 0.7022 0.1753 0.5310 1\n Fe Fe12 1 0.9178 0.6904 0.6514 1\n Fe Fe13 1 0.1926 0.8124 0.8396 1\n Fe Fe14 1 0.9171 0.1910 0.8485 1\n Fe Fe15 1 0.7015 0.6750 0.9695 1\n O O16 1 0.2970 0.6481 0.0017 1\n O O17 1 0.5677 0.9859 0.0107 1\n O O18 1 0.8032 0.8463 0.1606 1\n O O19 1 0.3270 0.1536 0.1691 1\n O O20 1 0.0614 0.4859 0.1686 1\n O O21 1 0.5776 0.5253 0.1765 1\n O O22 1 0.5761 0.0246 0.3211 1\n O O23 1 0.0603 0.9852 0.3316 1\n O O24 1 0.3287 0.6534 0.3294 1\n O O25 1 0.8035 0.3457 0.3392 1\n O O26 1 0.5686 0.4854 0.4877 1\n O O27 1 0.2989 0.1544 0.5023 1\n O O28 1 0.7971 0.8437 0.4978 1\n O O29 1 0.0686 0.5134 0.5110 1\n O O30 1 0.3036 0.6523 0.6587 1\n O O31 1 0.8280 0.3470 0.6700 1\n O O32 1 0.5599 0.0142 0.6693 1\n O O33 1 0.0745 0.9793 0.6743 1\n O O34 1 0.0759 0.4745 0.8222 1\n O O35 1 0.5601 0.5150 0.8303 1\n O O36 1 0.8301 0.8455 0.8316 1\n O O37 1 0.3023 0.1568 0.8416 1\n O O38 1 0.0691 0.0236 0.9924 1\n O O39 1 0.7973 0.3443 0.0022 1\n", "output": "data_image0\n_chemical_formula_structural Ga8Fe8O24\n_chemical_formula_sum \"Ga8 Fe8 O24\"\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.4643 0.6324 0.0341 1.0000\n Ga Ga2 1.0000 0.0010 0.8250 0.1535 1.0000\n Ga Ga3 1.0000 0.5104 0.3156 0.1610 1.0000\n Ga Ga4 1.0000 0.6940 0.6849 0.3384 1.0000\n Ga Ga5 1.0000 0.0011 0.3237 0.3465 1.0000\n Ga Ga6 1.0000 0.5008 0.6747 0.6518 1.0000\n Ga Ga7 1.0000 0.1937 0.3131 0.6606 1.0000\n Ga Ga8 1.0000 0.3988 0.4069 0.8471 1.0000\n Fe Fe1 1.0000 0.4171 0.8122 0.1517 1.0000\n Fe Fe2 1.0000 0.4168 0.3096 0.3465 1.0000\n Fe Fe3 1.0000 0.2030 0.8240 0.4689 1.0000\n Fe Fe4 1.0000 0.7022 0.1753 0.5310 1.0000\n Fe Fe5 1.0000 0.9178 0.6904 0.6514 1.0000\n Fe Fe6 1.0000 0.1926 0.8124 0.8396 1.0000\n Fe Fe7 1.0000 0.6327 0.2045 0.8485 1.0000\n Fe Fe8 1.0000 0.7015 0.6750 0.9695 1.0000\n O O1 1.0000 0.2970 0.6481 0.0017 1.0000\n O O2 1.0000 0.5677 0.9859 0.0107 1.0000\n O O3 1.0000 0.8032 0.8463 0.1606 1.0000\n O O4 1.0000 0.3270 0.1536 0.1691 1.0000\n O O5 1.0000 0.6323 0.7855 0.1686 1.0000\n O O6 1.0000 0.9532 0.5459 0.1765 1.0000\n O O7 1.0000 0.5761 0.0246 0.3211 1.0000\n O O8 1.0000 0.0603 0.9852 0.3316 1.0000\n O O9 1.0000 0.3287 0.6534 0.3294 1.0000\n O O10 1.0000 0.8035 0.3457 0.3392 1.0000\n O O11 1.0000 0.5686 0.4854 0.4877 1.0000\n O O12 1.0000 0.2989 0.1544 0.5023 1.0000\n O O13 1.0000 0.7971 0.8437 0.4978 1.0000\n O O14 1.0000 0.0686 0.5134 0.5110 1.0000\n O O15 1.0000 0.3036 0.6523 0.6587 1.0000\n O O16 1.0000 0.8280 0.3470 0.6700 1.0000\n O O17 1.0000 0.5599 0.0142 0.6693 1.0000\n O O18 1.0000 0.0745 0.9793 0.6743 1.0000\n O O19 1.0000 0.6235 0.7709 0.8222 1.0000\n O O20 1.0000 0.9297 0.5480 0.8303 1.0000\n O O21 1.0000 0.8301 0.8455 0.8316 1.0000\n O O22 1.0000 0.3023 0.1568 0.8416 1.0000\n O O23 1.0000 0.0691 0.0236 0.9924 1.0000\n O O24 1.0000 0.7973 0.3443 0.0022 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c8d52f72-9329-490a-accc-c78d5cce2a41", "mp_id": "mp-861689", "action_prompt": "Rotate all surrounding atoms within 2.7324 angstrom of the center atom at index 36 by 191.4128 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li15Cr15SiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li15Cr15SiO32\n_chemical_formula_sum 'Li15 Cr15 Si1 O32'\n_cell_volume 579.9196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8751 0.8746 0.7701 1\n Li Li1 1 0.8752 0.6218 0.5100 1\n Li Li2 1 0.8758 0.1285 0.5158 1\n Li Li3 1 0.6249 0.6230 0.2513 1\n Li Li4 1 0.6228 0.1250 0.2562 1\n Li Li5 1 0.6239 0.3775 0.9836 1\n Li Li6 1 0.6257 0.8731 0.0001 1\n Li Li7 1 0.3731 0.1250 0.5034 1\n Li Li8 1 0.3740 0.6247 0.5020 1\n Li Li9 1 0.3748 0.8738 0.7497 1\n Li Li10 1 0.3749 0.3766 0.7450 1\n Li Li11 1 0.1230 0.8745 0.9961 1\n Li Li12 1 0.1244 0.3763 0.9867 1\n Li Li13 1 0.1256 0.1252 0.2332 1\n Li Li14 1 0.1240 0.6232 0.2490 1\n Cr Cr15 1 0.8746 0.8741 0.2454 1\n Cr Cr16 1 0.8744 0.6222 0.9958 1\n Cr Cr17 1 0.8743 0.3735 0.2473 1\n Cr Cr18 1 0.6281 0.6220 0.7493 1\n Cr Cr19 1 0.6262 0.8748 0.5012 1\n Cr Cr20 1 0.6280 0.1281 0.7525 1\n Cr Cr21 1 0.6264 0.3747 0.5020 1\n Cr Cr22 1 0.3745 0.6247 0.9986 1\n Cr Cr23 1 0.3743 0.8744 0.2507 1\n Cr Cr24 1 0.3763 0.1252 0.0014 1\n Cr Cr25 1 0.3747 0.3749 0.2505 1\n Cr Cr26 1 0.1230 0.8757 0.5015 1\n Cr Cr27 1 0.1213 0.6216 0.7494 1\n Cr Cr28 1 0.1230 0.3738 0.5017 1\n Cr Cr29 1 0.1221 0.1285 0.7547 1\n Si Si30 1 0.8719 0.1345 0.9981 1\n O O31 1 0.8748 0.3707 0.4711 1\n O O32 1 0.8752 0.1194 0.7999 1\n O O33 1 0.8725 0.1232 0.1991 1\n O O34 1 0.8737 0.3582 0.0191 1\n O O35 1 0.8742 0.8841 0.0167 1\n O O36 1 0.8746 0.6233 0.2233 1\n O O37 1 0.8747 0.6345 0.7724 1\n O O38 1 0.8746 0.8797 0.4728 1\n O O39 1 0.6250 0.3729 0.2731 1\n O O40 1 0.6406 0.1261 0.9822 1\n O O41 1 0.6277 0.1248 0.5247 1\n O O42 1 0.6142 0.3744 0.7287 1\n O O43 1 0.6265 0.8764 0.7290 1\n O O44 1 0.6268 0.6249 0.5214 1\n O O45 1 0.6255 0.6238 0.9781 1\n O O46 1 0.6250 0.8753 0.2714 1\n O O47 1 0.3753 0.1228 0.7762 1\n O O48 1 0.3746 0.3739 0.4777 1\n O O49 1 0.3752 0.3734 0.0213 1\n O O50 1 0.3757 0.1245 0.2277 1\n O O51 1 0.3743 0.6248 0.2274 1\n O O52 1 0.3750 0.8763 0.0218 1\n O O53 1 0.3745 0.8758 0.4788 1\n O O54 1 0.3747 0.6275 0.7718 1\n O O55 1 0.1092 0.1263 0.9858 1\n O O56 1 0.1240 0.3715 0.2719 1\n O O57 1 0.1356 0.3744 0.7288 1\n O O58 1 0.1217 0.1248 0.5285 1\n O O59 1 0.1226 0.6249 0.5212 1\n O O60 1 0.1235 0.8762 0.7304 1\n O O61 1 0.1240 0.8770 0.2712 1\n O O62 1 0.1235 0.6233 0.9785 1\n", "output": "data_image0\n_chemical_formula_structural Li15Cr15SiO32\n_chemical_formula_sum \"Li15 Cr15 Si1 O32\"\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8751 0.8746 0.7701 1.0000\n Li Li2 1.0000 0.8745 0.6260 0.5100 1.0000\n Li Li3 1.0000 0.8758 0.1285 0.5158 1.0000\n Li Li4 1.0000 0.1195 0.5743 0.2513 1.0000\n Li Li5 1.0000 0.6228 0.1250 0.2562 1.0000\n Li Li6 1.0000 0.6239 0.3775 0.9836 1.0000\n Li Li7 1.0000 0.6257 0.8731 5e-05 1.0000\n Li Li8 1.0000 0.3731 0.1250 0.5034 1.0000\n Li Li9 1.0000 0.3740 0.6247 0.5020 1.0000\n Li Li10 1.0000 0.3748 0.8738 0.7497 1.0000\n Li Li11 1.0000 0.3749 0.3766 0.7450 1.0000\n Li Li12 1.0000 0.1230 0.8745 0.9961 1.0000\n Li Li13 1.0000 0.1244 0.3763 0.9867 1.0000\n Li Li14 1.0000 0.1256 0.1252 0.2332 1.0000\n Li Li15 1.0000 0.6104 0.4750 0.2490 1.0000\n Cr Cr1 1.0000 0.8250 0.3775 0.2454 1.0000\n Cr Cr2 1.0000 0.8756 0.6275 0.9958 1.0000\n Cr Cr3 1.0000 0.9244 0.8682 0.2473 1.0000\n Cr Cr4 1.0000 0.6281 0.6220 0.7493 1.0000\n Cr Cr5 1.0000 0.6262 0.8748 0.5012 1.0000\n Cr Cr6 1.0000 0.6280 0.1281 0.7525 1.0000\n Cr Cr7 1.0000 0.6264 0.3747 0.5020 1.0000\n Cr Cr8 1.0000 0.3745 0.6247 0.9986 1.0000\n Cr Cr9 1.0000 0.3743 0.8744 0.2507 1.0000\n Cr Cr10 1.0000 0.3763 0.1252 0.0014 1.0000\n Cr Cr11 1.0000 0.3747 0.3749 0.2505 1.0000\n Cr Cr12 1.0000 0.1230 0.8757 0.5015 1.0000\n Cr Cr13 1.0000 0.1213 0.6216 0.7494 1.0000\n Cr Cr14 1.0000 0.1230 0.3738 0.5017 1.0000\n Cr Cr15 1.0000 0.1221 0.1285 0.7547 1.0000\n Si Si1 1.0000 0.8719 0.1345 0.9981 1.0000\n O O1 1.0000 0.8748 0.3707 0.4711 1.0000\n O O2 1.0000 0.8752 0.1194 0.7999 1.0000\n O O3 1.0000 0.8725 0.1232 0.1991 1.0000\n O O4 1.0000 0.8737 0.3582 0.0191 1.0000\n O O5 1.0000 0.8742 0.8841 0.0167 1.0000\n O O6 1.0000 0.8746 0.6233 0.2233 1.0000\n O O7 1.0000 0.8747 0.6345 0.7724 1.0000\n O O8 1.0000 0.8746 0.8797 0.4728 1.0000\n O O9 1.0000 0.6250 0.3729 0.2731 1.0000\n O O10 1.0000 0.6406 0.1261 0.9822 1.0000\n O O11 1.0000 0.6277 0.1248 0.5247 1.0000\n O O12 1.0000 0.6142 0.3744 0.7287 1.0000\n O O13 1.0000 0.6265 0.8764 0.7291 1.0000\n O O14 1.0000 0.6268 0.6249 0.5214 1.0000\n O O15 1.0000 0.6255 0.6238 0.9781 1.0000\n O O16 1.0000 0.6250 0.8753 0.2714 1.0000\n O O17 1.0000 0.3753 0.1228 0.7762 1.0000\n O O18 1.0000 0.3746 0.3739 0.4777 1.0000\n O O19 1.0000 0.3752 0.3734 0.0213 1.0000\n O O20 1.0000 0.3757 0.1245 0.2277 1.0000\n O O21 1.0000 0.3743 0.6248 0.2274 1.0000\n O O22 1.0000 0.3750 0.8763 0.0218 1.0000\n O O23 1.0000 0.3745 0.8758 0.4788 1.0000\n O O24 1.0000 0.3747 0.6275 0.7718 1.0000\n O O25 1.0000 0.1092 0.1263 0.9858 1.0000\n O O26 1.0000 0.1240 0.3715 0.2719 1.0000\n O O27 1.0000 0.1356 0.3744 0.7288 1.0000\n O O28 1.0000 0.1217 0.1248 0.5285 1.0000\n O O29 1.0000 0.1226 0.6249 0.5212 1.0000\n O O30 1.0000 0.1235 0.8762 0.7304 1.0000\n O O31 1.0000 0.1240 0.8770 0.2712 1.0000\n O O32 1.0000 0.1235 0.6233 0.9785 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "008cd8a3-5034-4ccd-9e98-8d57fa54e068", "mp_id": "mp-863022", "action_prompt": "Rotate all surrounding atoms within 3.1085 angstrom of the center atom at index 7 by 157.2720 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_RbTaGeS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaGeS5\n_chemical_formula_sum 'Rb2 Ta2 Ge2 S10'\n_cell_volume 416.4575\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5895 0.3625 0.3107 1\n Rb Rb1 1 0.4105 0.6375 0.6893 1\n Ta Ta2 1 0.2393 0.0306 0.0058 1\n Ta Ta3 1 0.7607 0.9694 0.9942 1\n Ge Ge4 1 0.9808 0.7031 0.3753 1\n Ge Ge5 1 0.0192 0.2969 0.6247 1\n S S6 1 0.0696 0.7570 -0.0005 1\n S S7 1 0.4353 0.2279 0.0311 1\n S S8 1 0.6961 0.8739 0.2903 1\n S S9 1 0.2265 0.8620 0.2955 1\n S S10 1 0.0656 0.3861 0.3592 1\n S S11 1 0.9344 0.6139 0.6408 1\n S S12 1 0.7735 0.1380 0.7045 1\n S S13 1 0.3039 0.1261 0.7097 1\n S S14 1 0.5647 0.7721 0.9689 1\n S S15 1 0.9304 0.2430 0.0005 1\n", "output": "data_image0\n_chemical_formula_structural Rb2Ta2Ge2S10\n_chemical_formula_sum \"Rb2 Ta2 Ge2 S10\"\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5895 0.3625 0.3107 1.0000\n Rb Rb2 1.0000 0.4105 0.6375 0.6893 1.0000\n Ta Ta1 1.0000 0.1185 0.3712 0.1202 1.0000\n Ta Ta2 1.0000 0.5509 0.1441 0.7846 1.0000\n Ge Ge1 1.0000 0.9808 0.7031 0.3753 1.0000\n Ge Ge2 1.0000 0.0192 0.2969 0.6247 1.0000\n S S1 1.0000 0.0696 0.7570 0.9995 1.0000\n S S2 1.0000 0.4353 0.2279 0.0311 1.0000\n S S3 1.0000 0.6961 0.8739 0.2903 1.0000\n S S4 1.0000 0.2265 0.8620 0.2955 1.0000\n S S5 1.0000 0.0656 0.3861 0.3592 1.0000\n S S6 1.0000 0.9344 0.6139 0.6408 1.0000\n S S7 1.0000 0.7735 0.1380 0.7045 1.0000\n S S8 1.0000 0.3039 0.1261 0.7097 1.0000\n S S9 1.0000 0.5647 0.7721 0.9689 1.0000\n S S10 1.0000 0.9304 0.2430 0.0005 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3e170c14-b78a-455f-8762-a00ab198494f", "mp_id": "mp-863365", "action_prompt": "Rotate all surrounding atoms within 2.4151 angstrom of the center atom at index 13 by 87.0004 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Sn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sn(PO3)4\n_chemical_formula_sum 'Li4 Sn2 P8 O24'\n_cell_volume 540.6699\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4863 0.7986 0.8178 1\n Li Li1 1 0.7986 0.4863 0.3178 1\n Li Li2 1 0.2014 0.5137 0.6822 1\n Li Li3 1 0.5137 0.2014 0.1822 1\n Sn Sn4 1 0.8691 0.1309 0.7500 1\n Sn Sn5 1 0.1309 0.8691 0.2500 1\n P P6 1 0.9263 0.7732 0.6776 1\n P P7 1 0.7732 0.9263 0.1776 1\n P P8 1 0.7821 0.4545 0.8838 1\n P P9 1 0.4545 0.7821 0.3838 1\n P P10 1 0.5455 0.2179 0.6162 1\n P P11 1 0.2179 0.5455 0.1162 1\n P P12 1 0.2268 0.0737 0.8224 1\n P P13 1 0.0737 0.2268 0.3224 1\n O O14 1 0.8416 0.8777 0.6593 1\n O O15 1 0.8777 0.8416 0.1593 1\n O O16 1 0.9342 0.6794 0.5148 1\n O O17 1 0.6794 0.9342 0.0148 1\n O O18 1 0.8389 0.6492 0.8497 1\n O O19 1 0.6492 0.8389 0.3497 1\n O O20 1 0.9197 0.4200 0.8215 1\n O O21 1 0.4200 0.9197 0.3215 1\n O O22 1 0.4089 0.7106 0.5737 1\n O O23 1 0.1162 0.8838 0.7500 1\n O O24 1 0.6260 0.3740 0.7500 1\n O O25 1 0.7106 0.4089 0.0737 1\n O O26 1 0.2894 0.5911 0.9263 1\n O O27 1 0.3740 0.6260 0.2500 1\n O O28 1 0.8838 0.1162 0.2500 1\n O O29 1 0.5911 0.2894 0.4263 1\n O O30 1 0.5800 0.0803 0.6785 1\n O O31 1 0.0803 0.5800 0.1785 1\n O O32 1 0.3508 0.1611 0.6503 1\n O O33 1 0.1611 0.3508 0.1504 1\n O O34 1 0.3206 0.0658 0.9852 1\n O O35 1 0.0658 0.3206 0.4852 1\n O O36 1 0.1223 0.1584 0.8407 1\n O O37 1 0.1584 0.1223 0.3407 1\n", "output": "data_image0\n_chemical_formula_structural Li4Sn2P8O24\n_chemical_formula_sum \"Li4 Sn2 P8 O24\"\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4863 0.7986 0.8178 1.0000\n Li Li2 1.0000 0.7986 0.4863 0.3178 1.0000\n Li Li3 1.0000 0.2014 0.5137 0.6822 1.0000\n Li Li4 1.0000 0.5137 0.2014 0.1822 1.0000\n Sn Sn1 1.0000 0.8691 0.1309 0.7500 1.0000\n Sn Sn2 1.0000 0.1309 0.8691 0.2500 1.0000\n P P1 1.0000 0.9263 0.7732 0.6776 1.0000\n P P2 1.0000 0.7732 0.9263 0.1776 1.0000\n P P3 1.0000 0.7821 0.4545 0.8838 1.0000\n P P4 1.0000 0.4545 0.7821 0.3838 1.0000\n P P5 1.0000 0.5455 0.2179 0.6162 1.0000\n P P6 1.0000 0.2179 0.5455 0.1162 1.0000\n P P7 1.0000 0.2268 0.0737 0.8224 1.0000\n P P8 1.0000 0.0737 0.2268 0.3224 1.0000\n O O1 1.0000 0.8416 0.8777 0.6593 1.0000\n O O2 1.0000 0.8777 0.8416 0.1593 1.0000\n O O3 1.0000 0.9342 0.6794 0.5148 1.0000\n O O4 1.0000 0.6794 0.9342 0.0148 1.0000\n O O5 1.0000 0.8389 0.6492 0.8497 1.0000\n O O6 1.0000 0.6492 0.8389 0.3497 1.0000\n O O7 1.0000 0.9197 0.4200 0.8215 1.0000\n O O8 1.0000 0.4200 0.9197 0.3215 1.0000\n O O9 1.0000 0.4089 0.7106 0.5737 1.0000\n O O10 1.0000 0.1162 0.8838 0.7500 1.0000\n O O11 1.0000 0.6260 0.3740 0.7500 1.0000\n O O12 1.0000 0.7106 0.4089 0.0737 1.0000\n O O13 1.0000 0.2894 0.5911 0.9263 1.0000\n O O14 1.0000 0.3740 0.6260 0.2500 1.0000\n O O15 1.0000 0.5343 0.2330 0.2500 1.0000\n O O16 1.0000 0.5911 0.2894 0.4263 1.0000\n O O17 1.0000 0.5800 0.0803 0.6785 1.0000\n O O18 1.0000 0.0803 0.5800 0.1785 1.0000\n O O19 1.0000 0.3508 0.1611 0.6503 1.0000\n O O20 1.0000 0.1729 0.2095 0.1504 1.0000\n O O21 1.0000 0.3206 0.0658 0.9852 1.0000\n O O22 1.0000 0.1838 0.2873 0.4852 1.0000\n O O23 1.0000 0.1223 0.1584 0.8407 1.0000\n O O24 1.0000 0.9106 0.0648 0.3407 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "577eeb3a-2147-4ac5-85d0-f0446e7de94f", "mp_id": "mp-863428", "action_prompt": "Rotate all surrounding atoms within 3.4787 angstrom of the center atom at index 53 by 293.5753 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li2Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe(SiO3)2\n_chemical_formula_sum 'Li12 Fe6 Si12 O36'\n_cell_volume 811.7668\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9885 0.9885 0.5115 1\n Li Li1 1 0.6505 0.6505 0.8495 1\n Li Li2 1 0.0873 0.4543 0.5434 1\n Li Li3 1 0.7951 0.0705 0.9245 1\n Li Li4 1 0.3255 0.0400 0.4549 1\n Li Li5 1 0.7066 0.3351 0.1627 1\n Li Li6 1 0.7385 0.7385 0.2615 1\n Li Li7 1 0.4005 0.4005 0.5995 1\n Li Li8 1 0.3351 0.7066 0.7957 1\n Li Li9 1 0.0400 0.3255 0.1795 1\n Li Li10 1 0.0705 0.7951 0.2100 1\n Li Li11 1 0.4543 0.0873 0.9150 1\n Fe Fe12 1 0.8687 0.8687 0.6313 1\n Fe Fe13 1 0.9217 0.2254 0.7449 1\n Fe Fe14 1 0.5051 0.1421 0.3283 1\n Fe Fe15 1 0.6187 0.6187 0.3813 1\n Fe Fe16 1 0.1421 0.5051 0.0246 1\n Fe Fe17 1 0.2254 0.9217 0.1079 1\n Si Si18 1 0.1638 0.1638 0.3362 1\n Si Si19 1 0.4860 0.4860 0.0140 1\n Si Si20 1 0.5622 0.9550 0.0536 1\n Si Si21 1 0.2858 0.5797 0.4310 1\n Si Si22 1 0.8190 0.5465 0.9642 1\n Si Si23 1 0.1964 0.8208 0.6878 1\n Si Si24 1 0.9137 0.9137 0.0862 1\n Si Si25 1 0.2360 0.2360 0.7640 1\n Si Si26 1 0.8208 0.1964 0.2950 1\n Si Si27 1 0.5465 0.8190 0.6703 1\n Si Si28 1 0.5797 0.2858 0.7035 1\n Si Si29 1 0.9550 0.5622 0.4292 1\n O O30 1 0.4274 0.9834 0.0862 1\n O O31 1 0.7480 0.2919 0.7765 1\n O O32 1 0.6049 0.0194 0.9238 1\n O O33 1 0.0262 0.8298 0.6070 1\n O O34 1 0.4671 0.4221 0.1599 1\n O O35 1 0.1792 0.0830 0.4516 1\n O O36 1 0.8054 0.6785 0.8909 1\n O O37 1 0.7628 0.5005 0.9259 1\n O O38 1 0.3985 0.1236 0.3045 1\n O O39 1 0.9455 0.0766 0.8515 1\n O O40 1 0.3241 0.4393 0.4872 1\n O O41 1 0.3591 0.6248 0.4446 1\n O O42 1 0.7984 0.9639 0.0708 1\n O O43 1 0.0901 0.2991 0.7829 1\n O O44 1 0.6430 0.7130 0.2238 1\n O O45 1 0.3262 0.7981 0.6451 1\n O O46 1 0.4735 0.0664 0.5020 1\n O O47 1 0.1638 0.7469 0.8226 1\n O O48 1 0.7469 0.1638 0.2666 1\n O O49 1 0.0664 0.4735 0.9581 1\n O O50 1 0.7981 0.3262 0.2306 1\n O O51 1 0.7130 0.6430 0.4202 1\n O O52 1 0.2991 0.0901 0.8279 1\n O O53 1 0.9639 0.7984 0.1670 1\n O O54 1 0.6248 0.3591 0.5715 1\n O O55 1 0.4393 0.3241 0.7495 1\n O O56 1 0.0766 0.9455 0.1264 1\n O O57 1 0.1236 0.3985 0.1734 1\n O O58 1 0.5005 0.7628 0.8107 1\n O O59 1 0.6785 0.8054 0.6252 1\n O O60 1 0.0830 0.1792 0.2861 1\n O O61 1 0.4221 0.4671 0.9509 1\n O O62 1 0.8298 0.0262 0.5370 1\n O O63 1 0.0194 0.6049 0.4519 1\n O O64 1 0.2919 0.7480 0.1836 1\n O O65 1 0.9834 0.4274 0.5031 1\n", "output": "data_image0\n_chemical_formula_structural Li12Fe6Si12O36\n_chemical_formula_sum \"Li12 Fe6 Si12 O36\"\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9885 0.9885 0.5115 1.0000\n Li Li2 1.0000 0.6505 0.6505 0.8495 1.0000\n Li Li3 1.0000 0.0873 0.4543 0.5434 1.0000\n Li Li4 1.0000 0.7951 0.0705 0.9245 1.0000\n Li Li5 1.0000 0.3255 0.0400 0.4549 1.0000\n Li Li6 1.0000 0.7066 0.3350 0.1627 1.0000\n Li Li7 1.0000 0.7385 0.7385 0.2615 1.0000\n Li Li8 1.0000 0.8612 0.2934 0.8251 1.0000\n Li Li9 1.0000 0.3351 0.7066 0.7957 1.0000\n Li Li10 1.0000 0.0400 0.3255 0.1795 1.0000\n Li Li11 1.0000 0.7704 0.3745 0.3779 1.0000\n Li Li12 1.0000 0.4543 0.0873 0.9150 1.0000\n Fe Fe1 1.0000 0.8687 0.8687 0.6313 1.0000\n Fe Fe2 1.0000 0.9217 0.2254 0.7449 1.0000\n Fe Fe3 1.0000 0.5051 0.1421 0.3283 1.0000\n Fe Fe4 1.0000 0.6187 0.6187 0.3813 1.0000\n Fe Fe5 1.0000 0.4229 0.4794 0.7346 1.0000\n Fe Fe6 1.0000 0.2254 0.9217 0.1079 1.0000\n Si Si1 1.0000 0.1638 0.1637 0.3362 1.0000\n Si Si2 1.0000 0.4860 0.4860 0.0140 1.0000\n Si Si3 1.0000 0.5622 0.9550 0.0536 1.0000\n Si Si4 1.0000 0.2858 0.5797 0.4310 1.0000\n Si Si5 1.0000 0.8190 0.5465 0.9642 1.0000\n Si Si6 1.0000 0.1964 0.8208 0.6878 1.0000\n Si Si7 1.0000 0.8125 0.9885 0.1889 1.0000\n Si Si8 1.0000 0.2360 0.2360 0.7640 1.0000\n Si Si9 1.0000 0.8208 0.1964 0.2950 1.0000\n Si Si10 1.0000 0.5465 0.8190 0.6703 1.0000\n Si Si11 1.0000 0.5797 0.2858 0.7035 1.0000\n Si Si12 1.0000 0.9550 0.5622 0.4292 1.0000\n O O1 1.0000 0.4274 0.9834 0.0862 1.0000\n O O2 1.0000 0.7480 0.2919 0.7765 1.0000\n O O3 1.0000 0.6049 0.0194 0.9238 1.0000\n O O4 1.0000 0.0262 0.8298 0.6070 1.0000\n O O5 1.0000 0.4671 0.4221 0.1599 1.0000\n O O6 1.0000 0.1792 0.0830 0.4516 1.0000\n O O7 1.0000 0.8054 0.6785 0.8909 1.0000\n O O8 1.0000 0.7628 0.5005 0.9259 1.0000\n O O9 1.0000 0.3985 0.1236 0.3045 1.0000\n O O10 1.0000 0.9455 0.0766 0.8515 1.0000\n O O11 1.0000 0.3241 0.4393 0.4872 1.0000\n O O12 1.0000 0.3591 0.6248 0.4446 1.0000\n O O13 1.0000 0.5403 0.2174 0.4189 1.0000\n O O14 1.0000 0.0901 0.2991 0.7829 1.0000\n O O15 1.0000 0.6430 0.7130 0.2238 1.0000\n O O16 1.0000 0.3262 0.7981 0.6451 1.0000\n O O17 1.0000 0.4735 0.0664 0.5020 1.0000\n O O18 1.0000 0.8971 0.4418 0.7764 1.0000\n O O19 1.0000 0.0287 0.0799 0.5240 1.0000\n O O20 1.0000 0.6249 0.4549 0.3053 1.0000\n O O21 1.0000 0.7981 0.3262 0.2306 1.0000\n O O22 1.0000 0.7130 0.6430 0.4202 1.0000\n O O23 1.0000 0.2991 0.0901 0.8279 1.0000\n O O24 1.0000 0.9639 0.7984 0.1670 1.0000\n O O25 1.0000 0.6248 0.3591 0.5715 1.0000\n O O26 1.0000 0.1223 0.0370 0.7281 1.0000\n O O27 1.0000 0.7865 0.4650 0.2123 1.0000\n O O28 1.0000 0.1236 0.3985 0.1734 1.0000\n O O29 1.0000 0.5005 0.7628 0.8107 1.0000\n O O30 1.0000 0.6785 0.8054 0.6252 1.0000\n O O31 1.0000 0.0830 0.1792 0.2861 1.0000\n O O32 1.0000 0.5067 0.8153 0.4288 1.0000\n O O33 1.0000 0.5324 0.5940 0.3164 1.0000\n O O34 1.0000 0.0194 0.6049 0.4519 1.0000\n O O35 1.0000 0.2919 0.7480 0.1836 1.0000\n O O36 1.0000 0.9834 0.4274 0.5031 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "565ecc92-1ac0-46e2-a771-837aa368f590", "mp_id": "mp-863754", "action_prompt": "Rotate all surrounding atoms within 2.5357 angstrom of the center atom at index 10 by 168.5438 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_KYSiS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYSiS4\n_chemical_formula_sum 'K2 Y2 Si2 S8'\n_cell_volume 347.1961\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9776 0.7307 0.0653 1\n K K1 1 0.4776 0.2693 0.9347 1\n Y Y2 1 0.4993 0.2302 0.4497 1\n Y Y3 1 0.9993 0.7698 0.5503 1\n Si Si4 1 0.4618 0.7796 0.3247 1\n Si Si5 1 0.9618 0.2204 0.6753 1\n S S6 1 0.4630 0.5836 0.1688 1\n S S7 1 0.2300 0.0200 0.2780 1\n S S8 1 0.7265 0.9765 0.2983 1\n S S9 1 0.9088 0.4203 0.4326 1\n S S10 1 0.4088 0.5797 0.5674 1\n S S11 1 0.2265 0.0235 0.7017 1\n S S12 1 0.7300 0.9800 0.7220 1\n S S13 1 0.9630 0.4164 0.8312 1\n", "output": "data_image0\n_chemical_formula_structural K2Y2Si2S8\n_chemical_formula_sum \"K2 Y2 Si2 S8\"\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9776 0.7307 0.0653 1.0000\n K K2 1.0000 0.4776 0.2693 0.9347 1.0000\n Y Y1 1.0000 0.4993 0.2302 0.4497 1.0000\n Y Y2 1.0000 0.9993 0.7698 0.5503 1.0000\n Si Si1 1.0000 0.4165 0.5808 0.8138 1.0000\n Si Si2 1.0000 0.9618 0.2204 0.6753 1.0000\n S S1 1.0000 0.4630 0.5836 0.1688 1.0000\n S S2 1.0000 0.2300 0.0200 0.2780 1.0000\n S S3 1.0000 0.7265 0.9765 0.2983 1.0000\n S S4 1.0000 0.9088 0.4203 0.4326 1.0000\n S S5 1.0000 0.4088 0.5797 0.5674 1.0000\n S S6 1.0000 0.2265 0.0235 0.7017 1.0000\n S S7 1.0000 0.7300 0.9800 0.7220 1.0000\n S S8 1.0000 0.9630 0.4164 0.8312 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8c07743f-86c9-487b-a63a-185dd8a46f8b", "mp_id": "mp-865205", "action_prompt": "Rotate all surrounding atoms within 3.8551 angstrom of the center atom at index 2 by 199.3654 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Dy2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Ni7\n_chemical_formula_sum 'Dy4 Ni14'\n_cell_volume 241.6988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.9483 0.0517 0.1516 1\n Dy Dy1 1 0.8530 0.1470 0.4410 1\n Dy Dy2 1 0.1470 0.8530 0.5591 1\n Dy Dy3 1 0.0517 0.9483 0.8484 1\n Ni Ni4 1 0.5000 -0.0000 -0.0000 1\n Ni Ni5 1 -0.0000 0.5000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 -0.0000 1\n Ni Ni7 1 0.6099 0.3901 0.1644 1\n Ni Ni8 1 0.2771 0.7229 0.1650 1\n Ni Ni9 1 0.3900 0.1085 0.3278 1\n Ni Ni10 1 0.3899 0.6100 0.3277 1\n Ni Ni11 1 0.8915 0.6100 0.3278 1\n Ni Ni12 1 0.5000 0.5000 0.5000 1\n Ni Ni13 1 0.1085 0.3900 0.6722 1\n Ni Ni14 1 0.6100 0.3900 0.6722 1\n Ni Ni15 1 0.6100 0.8915 0.6722 1\n Ni Ni16 1 0.7229 0.2771 0.8350 1\n Ni Ni17 1 0.3901 0.6099 0.8356 1\n", "output": "data_image0\n_chemical_formula_structural Dy4Ni14\n_chemical_formula_sum \"Dy4 Ni14\"\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.9483 0.0517 0.1516 1.0000\n Dy Dy2 1.0000 0.7828 0.1783 0.5350 1.0000\n Dy Dy3 1.0000 0.1470 0.8530 0.5591 1.0000\n Dy Dy4 1.0000 0.4709 0.7611 0.2859 1.0000\n Ni Ni1 1.0000 0.5000 1.0000 1.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 1.0000 1.0000\n Ni Ni4 1.0000 0.6099 0.3901 0.1644 1.0000\n Ni Ni5 1.0000 0.2771 0.7229 0.1650 1.0000\n Ni Ni6 1.0000 0.1043 0.2355 0.7096 1.0000\n Ni Ni7 1.0000 0.5801 0.7484 0.7436 1.0000\n Ni Ni8 1.0000 0.1295 0.7257 0.6756 1.0000\n Ni Ni9 1.0000 0.4649 0.5157 0.5471 1.0000\n Ni Ni10 1.0000 0.8003 0.3056 0.4185 1.0000\n Ni Ni11 1.0000 0.3497 0.2829 0.3505 1.0000\n Ni Ni12 1.0000 0.8255 0.7958 0.3845 1.0000\n Ni Ni13 1.0000 0.7229 0.2771 0.8350 1.0000\n Ni Ni14 1.0000 0.3901 0.6099 0.8356 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "5bf2f0e2-245b-4fd6-8246-1d455fb38f8d", "mp_id": "mp-866298", "action_prompt": "Rotate all surrounding atoms within 3.7200 angstrom of the center atom at index 10 by 90.6475 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_BaNaScSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaScSi2O7\n_chemical_formula_sum 'Ba2 Na2 Sc2 Si4 O14'\n_cell_volume 331.3682\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.7943 0.5338 1\n Ba Ba1 1 0.7500 0.2057 0.4662 1\n Na Na2 1 0.7500 0.2306 0.9984 1\n Na Na3 1 0.2500 0.7694 0.0016 1\n Sc Sc4 1 0.7500 0.7984 0.2652 1\n Sc Sc5 1 0.2500 0.2016 0.7348 1\n Si Si6 1 0.7500 0.8602 0.8433 1\n Si Si7 1 0.2500 0.1398 0.1567 1\n Si Si8 1 0.7500 0.5527 0.6807 1\n Si Si9 1 0.2500 0.4473 0.3193 1\n O O10 1 0.7500 0.6150 0.8475 1\n O O11 1 0.2500 0.3850 0.1525 1\n O O12 1 0.9911 0.9657 0.7489 1\n O O13 1 0.4911 0.0343 0.2511 1\n O O14 1 0.0089 0.0343 0.2511 1\n O O15 1 0.5089 0.9657 0.7489 1\n O O16 1 0.7500 0.8635 0.0243 1\n O O17 1 0.2500 0.1365 0.9757 1\n O O18 1 0.7500 0.7618 0.5237 1\n O O19 1 0.2500 0.2382 0.4763 1\n O O20 1 0.5133 0.4189 0.6868 1\n O O21 1 0.0133 0.5811 0.3132 1\n O O22 1 0.4867 0.5811 0.3132 1\n O O23 1 0.9867 0.4189 0.6868 1\n", "output": "data_image0\n_chemical_formula_structural Ba2Na2Sc2Si4O14\n_chemical_formula_sum \"Ba2 Na2 Sc2 Si4 O14\"\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.7943 0.5338 1.0000\n Ba Ba2 1.0000 0.7500 0.2057 0.4662 1.0000\n Na Na1 1.0000 0.1381 0.5537 0.9984 1.0000\n Na Na2 1.0000 0.0098 0.5694 0.0016 1.0000\n Sc Sc1 1.0000 0.7500 0.7984 0.2652 1.0000\n Sc Sc2 1.0000 0.2500 0.2016 0.7348 1.0000\n Si Si1 1.0000 0.4544 0.6141 0.8433 1.0000\n Si Si2 1.0000 0.2500 0.1398 0.1567 1.0000\n Si Si3 1.0000 0.9127 0.6882 0.6807 1.0000\n Si Si4 1.0000 0.2500 0.4473 0.3193 1.0000\n O O1 1.0000 0.7500 0.6150 0.8475 1.0000\n O O2 1.0000 0.2500 0.3850 0.1525 1.0000\n O O3 1.0000 0.3727 0.8523 0.7489 1.0000\n O O4 1.0000 0.4911 0.0343 0.2511 1.0000\n O O5 1.0000 0.0089 0.0343 0.2511 1.0000\n O O6 1.0000 0.3782 0.4554 0.7489 1.0000\n O O7 1.0000 0.8780 0.9701 0.0243 1.0000\n O O8 1.0000 0.2500 0.1365 0.9757 1.0000\n O O9 1.0000 0.7408 0.7541 0.5237 1.0000\n O O10 1.0000 0.2500 0.2382 0.4763 1.0000\n O O11 1.0000 0.0748 0.4922 0.6868 1.0000\n O O12 1.0000 0.0133 0.5811 0.3132 1.0000\n O O13 1.0000 0.4867 0.5811 0.3132 1.0000\n O O14 1.0000 0.0695 0.8819 0.6868 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "de670b32-c9a9-4f50-a4bc-8871ae202850", "mp_id": "mp-866520", "action_prompt": "Rotate all surrounding atoms within 3.7030 angstrom of the center atom at index 13 by 276.8904 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ca2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SnS4\n_chemical_formula_sum 'Ca8 Sn4 S16'\n_cell_volume 727.7564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2470 0.7959 0.0236 1\n Ca Ca1 1 0.7470 0.2041 0.4764 1\n Ca Ca2 1 0.7530 0.2041 0.9764 1\n Ca Ca3 1 0.2530 0.7959 0.5236 1\n Ca Ca4 1 0.3310 0.7407 0.2827 1\n Ca Ca5 1 0.8310 0.2593 0.2173 1\n Ca Ca6 1 0.6690 0.2593 0.7173 1\n Ca Ca7 1 0.1690 0.7407 0.7827 1\n Sn Sn8 1 0.2646 0.2567 0.0945 1\n Sn Sn9 1 0.7646 0.7433 0.4055 1\n Sn Sn10 1 0.7354 0.7433 0.9055 1\n Sn Sn11 1 0.2354 0.2567 0.5945 1\n S S12 1 0.0086 0.0123 0.1203 1\n S S13 1 0.5086 0.9877 0.3797 1\n S S14 1 0.9914 0.9877 0.8797 1\n S S15 1 0.4914 0.0123 0.6203 1\n S S16 1 0.0141 0.9922 0.3721 1\n S S17 1 0.5141 0.0078 0.1279 1\n S S18 1 0.9859 0.0078 0.6279 1\n S S19 1 0.4859 0.9922 0.8721 1\n S S20 1 0.1856 0.4744 0.1867 1\n S S21 1 0.6856 0.5256 0.3133 1\n S S22 1 0.8144 0.5256 0.8133 1\n S S23 1 0.3144 0.4744 0.6867 1\n S S24 1 0.2166 0.4665 0.4439 1\n S S25 1 0.7166 0.5335 0.0561 1\n S S26 1 0.7834 0.5335 0.5561 1\n S S27 1 0.2834 0.4665 0.9439 1\n", "output": "data_image0\n_chemical_formula_structural Ca8Sn4S16\n_chemical_formula_sum \"Ca8 Sn4 S16\"\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2470 0.7959 0.0236 1.0000\n Ca Ca2 1.0000 0.3368 0.1859 0.5046 1.0000\n Ca Ca3 1.0000 0.7530 0.2041 0.9764 1.0000\n Ca Ca4 1.0000 0.1796 0.9558 0.2755 1.0000\n Ca Ca5 1.0000 0.6885 0.7401 0.2837 1.0000\n Ca Ca6 1.0000 0.8841 0.0684 0.5135 1.0000\n Ca Ca7 1.0000 0.6690 0.2593 0.7173 1.0000\n Ca Ca8 1.0000 0.1690 0.7407 0.7827 1.0000\n Sn Sn1 1.0000 0.2646 0.2567 0.0945 1.0000\n Sn Sn2 1.0000 0.4859 0.6795 0.5045 1.0000\n Sn Sn3 1.0000 0.7354 0.7433 0.9055 1.0000\n Sn Sn4 1.0000 0.2354 0.2567 0.5945 1.0000\n S S1 1.0000 0.0086 0.0123 0.1203 1.0000\n S S2 1.0000 0.5086 0.9877 0.3797 1.0000\n S S3 1.0000 0.9914 0.9877 0.8797 1.0000\n S S4 1.0000 0.4914 0.0123 0.6203 1.0000\n S S5 1.0000 0.4652 0.1393 0.1437 1.0000\n S S6 1.0000 0.5141 0.0078 0.1279 1.0000\n S S7 1.0000 0.9859 0.0078 0.6279 1.0000\n S S8 1.0000 0.4859 0.9922 0.8721 1.0000\n S S9 1.0000 0.1856 0.4744 0.1867 1.0000\n S S10 1.0000 0.6856 0.5256 0.3133 1.0000\n S S11 1.0000 0.8144 0.5256 0.8133 1.0000\n S S12 1.0000 0.3144 0.4744 0.6867 1.0000\n S S13 1.0000 0.2166 0.4665 0.4439 1.0000\n S S14 1.0000 0.7166 0.5335 0.0561 1.0000\n S S15 1.0000 0.7834 0.5335 0.5561 1.0000\n S S16 1.0000 0.2834 0.4665 0.9439 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "355503b8-960f-4ca5-84c6-21ec3612f263", "mp_id": "mp-867606", "action_prompt": "Rotate all surrounding atoms within 3.8334 angstrom of the center atom at index 32 by 304.2360 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi(PO3)4\n_chemical_formula_sum 'Li2 Ni2 P8 O24'\n_cell_volume 485.8930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0094 0.4065 0.1303 1\n Li Li1 1 0.5094 0.5935 0.8697 1\n Ni Ni2 1 0.2368 0.4888 0.5087 1\n Ni Ni3 1 0.7368 0.5112 0.4913 1\n P P4 1 0.0965 0.9798 0.5469 1\n P P5 1 0.3764 0.9980 0.4628 1\n P P6 1 0.6715 0.8525 0.1006 1\n P P7 1 0.3215 0.7732 0.1162 1\n P P8 1 0.8215 0.2268 0.8838 1\n P P9 1 0.1715 0.1475 0.8994 1\n P P10 1 0.8764 0.0020 0.5372 1\n P P11 1 0.5965 0.0202 0.4531 1\n O O12 1 0.2625 0.9538 0.9522 1\n O O13 1 0.1039 0.9709 0.7745 1\n O O14 1 0.8649 0.0006 0.7625 1\n O O15 1 0.6141 0.8024 0.9308 1\n O O16 1 0.4886 0.8993 0.5030 1\n O O17 1 0.6674 0.8170 0.5510 1\n O O18 1 0.3129 0.7856 0.5728 1\n O O19 1 0.1032 0.7051 0.4920 1\n O O20 1 0.8673 0.7261 0.4847 1\n O O21 1 0.2491 0.6006 0.2388 1\n O O22 1 0.7107 0.6078 0.2243 1\n O O23 1 0.4026 0.6441 0.0220 1\n O O24 1 0.9026 0.3559 0.9780 1\n O O25 1 0.2107 0.3922 0.7757 1\n O O26 1 0.7491 0.3994 0.7612 1\n O O27 1 0.3673 0.2739 0.5153 1\n O O28 1 0.6032 0.2949 0.5080 1\n O O29 1 0.8129 0.2144 0.4272 1\n O O30 1 0.1674 0.1830 0.4490 1\n O O31 1 0.9886 0.1007 0.4970 1\n O O32 1 0.1141 0.1976 0.0692 1\n O O33 1 0.3649 0.9994 0.2375 1\n O O34 1 0.6039 0.0291 0.2255 1\n O O35 1 0.7625 0.0462 0.0478 1\n", "output": "data_image0\n_chemical_formula_structural Li2Ni2P8O24\n_chemical_formula_sum \"Li2 Ni2 P8 O24\"\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0292 0.4422 0.9358 1.0000\n Li Li2 1.0000 0.5094 0.5935 0.8697 1.0000\n Ni Ni1 1.0000 0.2368 0.4888 0.5087 1.0000\n Ni Ni2 1.0000 0.7368 0.5112 0.4913 1.0000\n P P1 1.0000 0.9005 0.0232 0.3098 1.0000\n P P2 1.0000 0.3764 0.9980 0.4628 1.0000\n P P3 1.0000 0.6715 0.8525 0.1006 1.0000\n P P4 1.0000 0.2107 0.7160 0.4283 1.0000\n P P5 1.0000 0.8215 0.2268 0.8838 1.0000\n P P6 1.0000 0.7925 0.1971 0.6284 1.0000\n P P7 1.0000 0.8764 0.0020 0.5372 1.0000\n P P8 1.0000 0.5965 0.0202 0.4531 1.0000\n O O1 1.0000 0.8212 0.9810 0.8039 1.0000\n O O2 1.0000 0.8077 0.0304 0.4497 1.0000\n O O3 1.0000 0.8649 0.0006 0.7625 1.0000\n O O4 1.0000 0.6141 0.8024 0.9308 1.0000\n O O5 1.0000 0.4886 0.8993 0.5030 1.0000\n O O6 1.0000 0.6674 0.8170 0.5510 1.0000\n O O7 1.0000 0.3129 0.7856 0.5728 1.0000\n O O8 1.0000 0.9277 0.7421 0.2897 1.0000\n O O9 1.0000 0.8673 0.7261 0.4847 1.0000\n O O10 1.0000 0.1178 0.5745 0.3812 1.0000\n O O11 1.0000 0.7107 0.6078 0.2243 1.0000\n O O12 1.0000 0.4026 0.6441 0.0220 1.0000\n O O13 1.0000 0.1703 0.1970 0.8448 1.0000\n O O14 1.0000 0.8672 0.4204 0.6216 1.0000\n O O15 1.0000 0.7491 0.3994 0.7612 1.0000\n O O16 1.0000 0.3673 0.2739 0.5153 1.0000\n O O17 1.0000 0.6032 0.2949 0.5080 1.0000\n O O18 1.0000 0.8129 0.2144 0.4272 1.0000\n O O19 1.0000 0.9822 0.1978 0.3684 1.0000\n O O20 1.0000 0.4237 0.8781 0.7120 1.0000\n O O21 1.0000 0.1141 0.1976 0.0692 1.0000\n O O22 1.0000 0.1835 0.9392 0.5660 1.0000\n O O23 1.0000 0.6039 0.0291 0.2255 1.0000\n O O24 1.0000 0.7625 0.0462 0.0478 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1f00ad3c-d75c-41ff-9eef-e3d84fb39451", "mp_id": "mp-881189", "action_prompt": "Rotate all surrounding atoms within 3.0658 angstrom of the center atom at index 5 by 236.6442 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Li4Fe3(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3(CoO4)3\n_chemical_formula_sum 'Li4 Fe3 Co3 O12'\n_cell_volume 209.6964\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1785 0.1525 0.6524 1\n Li Li1 1 0.8215 0.8475 0.3476 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.0000 0.5000 0.0000 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.6642 0.6684 0.6645 1\n Fe Fe6 1 0.3358 0.3316 0.3355 1\n Co Co7 1 0.5000 0.0000 0.0000 1\n Co Co8 1 0.1670 0.6669 0.6623 1\n Co Co9 1 0.8330 0.3331 0.3377 1\n O O10 1 0.4174 0.8906 0.6893 1\n O O11 1 0.9194 0.8886 0.6720 1\n O O12 1 0.5826 0.1094 0.3107 1\n O O13 1 0.2537 0.7602 0.9706 1\n O O14 1 0.0806 0.1114 0.3280 1\n O O15 1 0.7398 0.7593 0.9819 1\n O O16 1 0.5897 0.5596 0.3534 1\n O O17 1 0.2602 0.2407 0.0181 1\n O O18 1 0.0818 0.5526 0.3469 1\n O O19 1 0.7463 0.2398 0.0294 1\n O O20 1 0.4103 0.4404 0.6466 1\n O O21 1 0.9182 0.4474 0.6531 1\n", "output": "data_image0\n_chemical_formula_structural Li4Fe3Co3O12\n_chemical_formula_sum \"Li4 Fe3 Co3 O12\"\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1785 0.1525 0.6524 1.0000\n Li Li2 1.0000 0.9025 0.2271 0.6215 1.0000\n Li Li3 1.0000 0.7619 0.1706 0.0067 1.0000\n Li Li4 1.0000 0.2619 0.1706 0.0067 1.0000\n Fe Fe1 1.0000 0.3466 0.5636 0.4040 1.0000\n Fe Fe2 1.0000 0.6642 0.6684 0.6645 1.0000\n Fe Fe3 1.0000 0.5083 0.6211 0.0353 1.0000\n Co Co1 1.0000 0.8466 0.5636 0.4040 1.0000\n Co Co2 1.0000 0.1681 0.6674 0.6663 1.0000\n Co Co3 1.0000 0.0045 0.6220 0.0334 1.0000\n O O1 1.0000 0.3711 0.5172 0.4802 1.0000\n O O2 1.0000 0.8795 0.5025 0.4872 1.0000\n O O3 1.0000 0.5826 0.1094 0.3107 1.0000\n O O4 1.0000 0.2537 0.7602 0.9706 1.0000\n O O5 1.0000 0.0806 0.1114 0.3280 1.0000\n O O6 1.0000 0.6129 0.8979 0.4927 1.0000\n O O7 1.0000 0.7173 0.4589 0.8485 1.0000\n O O8 1.0000 0.2602 0.2407 0.0181 1.0000\n O O9 1.0000 0.0818 0.5526 0.3469 1.0000\n O O10 1.0000 0.7463 0.2398 0.0294 1.0000\n O O11 1.0000 0.4552 0.8306 0.8513 1.0000\n O O12 1.0000 0.9596 0.8313 0.8436 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "79a071fd-a312-4847-afa8-1b5153dcb74a", "mp_id": "mp-9275", "action_prompt": "Rotate all surrounding atoms within 3.6147 angstrom of the center atom at index 7 by 231.5440 degree around the axis [-1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Th2Ta6O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ta6O19\n_chemical_formula_sum 'Th4 Ta12 O38'\n_cell_volume 725.1556\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3333 0.6667 0.5000 1\n Th Th1 1 0.6667 0.3333 0.0000 1\n Th Th2 1 0.6667 0.3333 0.5000 1\n Th Th3 1 0.3333 0.6667 0.0000 1\n Ta Ta4 1 0.6530 0.6530 0.8437 1\n Ta Ta5 1 0.3471 0.0000 0.8437 1\n Ta Ta6 1 0.0000 0.3471 0.8437 1\n Ta Ta7 1 0.0000 0.6530 0.3437 1\n Ta Ta8 1 0.3471 0.0000 0.6563 1\n Ta Ta9 1 0.3471 0.3471 0.3437 1\n Ta Ta10 1 0.6530 0.0000 0.3437 1\n Ta Ta11 1 0.3471 0.3471 0.1563 1\n Ta Ta12 1 0.0000 0.6530 0.1563 1\n Ta Ta13 1 0.0000 0.3471 0.6563 1\n Ta Ta14 1 0.6530 0.6530 0.6563 1\n Ta Ta15 1 0.6530 0.0000 0.1563 1\n O O16 1 0.6667 0.3333 0.1460 1\n O O17 1 0.3333 0.6667 0.6460 1\n O O18 1 0.3333 0.6667 0.3540 1\n O O19 1 0.6667 0.3333 0.8540 1\n O O20 1 0.3333 0.6667 0.8540 1\n O O21 1 0.6667 0.3333 0.3540 1\n O O22 1 0.6667 0.3333 0.6460 1\n O O23 1 0.3333 0.6667 0.1460 1\n O O24 1 0.6192 0.6192 0.9428 1\n O O25 1 0.3808 0.0000 0.9428 1\n O O26 1 0.0000 0.3808 0.9428 1\n O O27 1 0.0000 0.6192 0.4428 1\n O O28 1 0.3808 0.0000 0.5572 1\n O O29 1 0.3808 0.3808 0.4428 1\n O O30 1 0.6192 0.0000 0.4428 1\n O O31 1 0.3808 0.3808 0.0572 1\n O O32 1 0.2364 0.0000 0.1565 1\n O O33 1 0.2364 0.2364 0.6565 1\n O O34 1 0.0000 0.7636 0.6565 1\n O O35 1 0.0000 0.2364 0.1565 1\n O O36 1 0.7636 0.7636 0.1565 1\n O O37 1 0.2364 0.0000 0.3435 1\n O O38 1 0.7636 0.7636 0.3435 1\n O O39 1 0.7636 0.0000 0.6565 1\n O O40 1 0.0000 0.2364 0.3435 1\n O O41 1 0.0000 0.7636 0.8435 1\n O O42 1 0.7636 0.0000 0.8435 1\n O O43 1 0.2364 0.2364 0.8435 1\n O O44 1 0.5970 0.0000 0.2500 1\n O O45 1 0.5970 0.5970 0.7500 1\n O O46 1 0.0000 0.4030 0.7500 1\n O O47 1 0.0000 0.5970 0.2500 1\n O O48 1 0.4030 0.4030 0.2500 1\n O O49 1 0.4030 0.0000 0.7500 1\n O O50 1 0.6192 0.0000 0.0572 1\n O O51 1 0.6192 0.6192 0.5572 1\n O O52 1 0.0000 0.3808 0.5572 1\n O O53 1 0.0000 0.6192 0.0572 1\n", "output": "data_image0\n_chemical_formula_structural Th4Ta12O38\n_chemical_formula_sum \"Th4 Ta12 O38\"\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3333 0.6667 0.5000 1.0000\n Th Th2 1.0000 0.6667 0.3333 0.0000 1.0000\n Th Th3 1.0000 0.6667 0.3333 0.5000 1.0000\n Th Th4 1.0000 0.3333 0.6667 0.0000 1.0000\n Ta Ta1 1.0000 0.6530 0.6530 0.8437 1.0000\n Ta Ta2 1.0000 0.3471 0.0000 0.8437 1.0000\n Ta Ta3 1.0000 0.0000 0.3471 0.8437 1.0000\n Ta Ta4 1.0000 0.0000 0.6530 0.3437 1.0000\n Ta Ta5 1.0000 0.3471 0.0000 0.6563 1.0000\n Ta Ta6 1.0000 0.3471 0.3471 0.3437 1.0000\n Ta Ta7 1.0000 0.6530 0.0000 0.3437 1.0000\n Ta Ta8 1.0000 0.3471 0.3471 0.1563 1.0000\n Ta Ta9 1.0000 0.0000 0.6530 0.1563 1.0000\n Ta Ta10 1.0000 0.0000 0.3471 0.6563 1.0000\n Ta Ta11 1.0000 0.6530 0.6530 0.6563 1.0000\n Ta Ta12 1.0000 0.6530 0.0000 0.1563 1.0000\n O O1 1.0000 0.6667 0.3333 0.1460 1.0000\n O O2 1.0000 0.3333 0.6667 0.6460 1.0000\n O O3 1.0000 0.3075 0.6150 0.3402 1.0000\n O O4 1.0000 0.6667 0.3333 0.8540 1.0000\n O O5 1.0000 0.3333 0.6667 0.8540 1.0000\n O O6 1.0000 0.9112 0.8223 0.2681 1.0000\n O O7 1.0000 0.6667 0.3333 0.6460 1.0000\n O O8 1.0000 0.3333 0.6667 0.1460 1.0000\n O O9 1.0000 0.6192 0.6192 0.9428 1.0000\n O O10 1.0000 0.3808 0.0000 0.9428 1.0000\n O O11 1.0000 0.0000 0.3808 0.9428 1.0000\n O O12 1.0000 0.8867 0.3927 0.2747 1.0000\n O O13 1.0000 0.3808 0.0000 0.5572 1.0000\n O O14 1.0000 0.3808 0.3808 0.4428 1.0000\n O O15 1.0000 0.6192 0.0000 0.4428 1.0000\n O O16 1.0000 0.3808 0.3808 0.0572 1.0000\n O O17 1.0000 0.2364 0.0000 0.1565 1.0000\n O O18 1.0000 0.2364 0.2364 0.6565 1.0000\n O O19 1.0000 0.0000 0.7636 0.6565 1.0000\n O O20 1.0000 1.0000 0.2364 0.1565 1.0000\n O O21 1.0000 0.7636 0.7636 0.1565 1.0000\n O O22 1.0000 0.7661 0.0594 0.2026 1.0000\n O O23 1.0000 0.6741 0.5845 0.3677 1.0000\n O O24 1.0000 0.7636 0.0000 0.6565 1.0000\n O O25 1.0000 0.3380 0.9124 0.2537 1.0000\n O O26 1.0000 0.0000 0.7636 0.8435 1.0000\n O O27 1.0000 0.7636 0.0000 0.8435 1.0000\n O O28 1.0000 0.2364 0.2364 0.8435 1.0000\n O O29 1.0000 0.5970 0.0000 0.2500 1.0000\n O O30 1.0000 0.5970 0.5970 0.7500 1.0000\n O O31 1.0000 0.0000 0.4030 0.7500 1.0000\n O O32 1.0000 0.1782 0.9535 0.3898 1.0000\n O O33 1.0000 0.4030 0.4030 0.2500 1.0000\n O O34 1.0000 0.4030 0.0000 0.7500 1.0000\n O O35 1.0000 0.6192 0.0000 0.0572 1.0000\n O O36 1.0000 0.6192 0.6192 0.5572 1.0000\n O O37 1.0000 0.0000 0.3808 0.5572 1.0000\n O O38 1.0000 0.0000 0.6192 0.0572 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "02662cc1-a94d-4819-8206-fd6dfbf8c099", "mp_id": "mp-9324", "action_prompt": "Rotate all surrounding atoms within 3.5971 angstrom of the center atom at index 6 by 150.6415 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Ba3MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3MnN3\n_chemical_formula_sum 'Ba6 Mn2 N6'\n_cell_volume 322.4333\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6371 0.7217 0.7500 1\n Ba Ba1 1 0.9154 0.6371 0.2500 1\n Ba Ba2 1 0.7217 0.0846 0.2500 1\n Ba Ba3 1 0.2783 0.9154 0.7500 1\n Ba Ba4 1 0.0846 0.3629 0.7500 1\n Ba Ba5 1 0.3629 0.2783 0.2500 1\n Mn Mn6 1 0.3333 0.6667 0.2500 1\n Mn Mn7 1 0.6667 0.3333 0.7500 1\n N N8 1 0.8677 0.5509 0.7500 1\n N N9 1 0.3168 0.8677 0.2500 1\n N N10 1 0.5508 0.6832 0.2500 1\n N N11 1 0.4492 0.3168 0.7500 1\n N N12 1 0.6832 0.1322 0.7500 1\n N N13 1 0.1323 0.4492 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Ba6Mn2N6\n_chemical_formula_sum \"Ba6 Mn2 N6\"\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6371 0.7217 0.7500 1.0000\n Ba Ba2 1.0000 0.0075 0.0303 0.2500 1.0000\n Ba Ba3 1.0000 0.4343 0.5587 0.2500 1.0000\n Ba Ba4 1.0000 0.2783 0.9154 0.7500 1.0000\n Ba Ba5 1.0000 0.0846 0.3629 0.7500 1.0000\n Ba Ba6 1.0000 0.5358 0.1319 0.2500 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2500 1.0000\n Mn Mn2 1.0000 0.6667 0.3333 0.7500 1.0000\n N N1 1.0000 0.8677 0.5509 0.7500 1.0000\n N N2 1.0000 0.2292 0.4252 0.2500 1.0000\n N N3 1.0000 0.1960 0.7708 0.2500 1.0000\n N N4 1.0000 0.4492 0.3168 0.7500 1.0000\n N N5 1.0000 0.6832 0.1322 0.7500 1.0000\n N N6 1.0000 0.5747 0.8040 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "08a5a344-94cd-4b72-ac03-a46b2f8d97df", "mp_id": "mp-935710", "action_prompt": "Rotate all surrounding atoms within 2.7189 angstrom of the center atom at index 17 by 99.5977 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_LiSnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnP2O7\n_chemical_formula_sum 'Li2 Sn2 P4 O14'\n_cell_volume 289.8729\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0597 0.2475 0.0409 1\n Li Li1 1 0.9403 0.7525 0.9591 1\n Sn Sn2 1 0.1475 0.4486 0.3363 1\n Sn Sn3 1 0.8525 0.5514 0.6637 1\n P P4 1 0.2894 0.9142 0.3787 1\n P P5 1 0.5026 0.5553 0.1406 1\n P P6 1 0.4974 0.4447 0.8594 1\n P P7 1 0.7106 0.0858 0.6213 1\n O O8 1 0.0843 0.9932 0.4057 1\n O O9 1 0.1467 0.8665 0.2753 1\n O O10 1 0.2911 0.5781 0.0242 1\n O O11 1 0.4399 0.6492 0.5254 1\n O O12 1 0.1876 0.3323 0.8824 1\n O O13 1 0.5910 0.3114 0.8222 1\n O O14 1 0.5253 0.1976 0.2958 1\n O O15 1 0.4747 0.8024 0.7042 1\n O O16 1 0.4090 0.6886 0.1778 1\n O O17 1 0.8124 0.6677 0.1176 1\n O O18 1 0.5601 0.3508 0.4746 1\n O O19 1 0.7089 0.4219 0.9758 1\n O O20 1 0.8533 0.1335 0.7247 1\n O O21 1 0.9157 0.0068 0.5943 1\n", "output": "data_image0\n_chemical_formula_structural Li2Sn2P4O14\n_chemical_formula_sum \"Li2 Sn2 P4 O14\"\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0597 0.2475 0.0409 1.0000\n Li Li2 1.0000 0.2578 0.3147 0.7090 1.0000\n Sn Sn1 1.0000 0.1475 0.4486 0.3363 1.0000\n Sn Sn2 1.0000 0.8525 0.5514 0.6637 1.0000\n P P1 1.0000 0.2894 0.9142 0.3787 1.0000\n P P2 1.0000 0.5185 0.6053 0.0274 1.0000\n P P3 1.0000 0.9853 0.4090 0.5524 1.0000\n P P4 1.0000 0.7106 0.0858 0.6213 1.0000\n O O1 1.0000 0.0843 0.9932 0.4057 1.0000\n O O2 1.0000 0.9638 0.4546 0.1670 1.0000\n O O3 1.0000 0.3910 0.8001 0.1077 1.0000\n O O4 1.0000 0.4399 0.6492 0.5254 1.0000\n O O5 1.0000 0.1876 0.3323 0.8824 1.0000\n O O6 1.0000 0.5910 0.3114 0.8222 1.0000\n O O7 1.0000 0.5253 0.1976 0.2958 1.0000\n O O8 1.0000 0.4747 0.8024 0.7042 1.0000\n O O9 1.0000 0.3557 0.5742 0.0987 1.0000\n O O10 1.0000 0.8124 0.6677 0.1176 1.0000\n O O11 1.0000 0.5601 0.3508 0.4746 1.0000\n O O12 1.0000 0.1128 0.2142 0.4720 1.0000\n O O13 1.0000 0.8533 0.1335 0.7247 1.0000\n O O14 1.0000 0.9157 0.0068 0.5943 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "c1121b28-edb7-4f76-a1ac-877d33dd9c8a", "mp_id": "mp-9403", "action_prompt": "Rotate all surrounding atoms within 1.7829 angstrom of the center atom at index 63 by 73.7091 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Cr(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)3\n_chemical_formula_sum 'Cr6 P18 O54'\n_cell_volume 982.9787\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0211 0.8591 0.2725 1\n Cr Cr1 1 0.8591 0.0211 0.7725 1\n Cr Cr2 1 0.1686 0.6716 0.8024 1\n Cr Cr3 1 0.6716 0.1686 0.3024 1\n Cr Cr4 1 0.5294 0.3543 0.7695 1\n Cr Cr5 1 0.3543 0.5294 0.2695 1\n P P6 1 0.7778 0.8434 0.5864 1\n P P7 1 0.8434 0.7778 0.0864 1\n P P8 1 0.0967 0.4885 0.6160 1\n P P9 1 0.4885 0.0967 0.1160 1\n P P10 1 0.1521 0.4240 0.1190 1\n P P11 1 0.4240 0.1521 0.6190 1\n P P12 1 0.2198 0.1836 0.5054 1\n P P13 1 0.1836 0.2198 0.0054 1\n P P14 1 0.8775 0.5045 0.5182 1\n P P15 1 0.5045 0.8775 0.0182 1\n P P16 1 0.6111 0.5613 0.9316 1\n P P17 1 0.5613 0.6111 0.4316 1\n P P18 1 0.8138 0.5214 0.0554 1\n P P19 1 0.5214 0.8138 0.5554 1\n P P20 1 0.8709 0.2637 0.4655 1\n P P21 1 0.2637 0.8709 0.9655 1\n P P22 1 0.2029 0.9292 0.4643 1\n P P23 1 0.9292 0.2029 0.9643 1\n O O24 1 0.8190 0.6234 0.1334 1\n O O25 1 0.6234 0.8190 0.6334 1\n O O26 1 0.9136 0.6453 0.3848 1\n O O27 1 0.6453 0.9136 0.8848 1\n O O28 1 0.0764 0.8520 0.4524 1\n O O29 1 0.8520 0.0764 0.9524 1\n O O30 1 0.9568 0.5883 0.8970 1\n O O31 1 0.5883 0.9568 0.3970 1\n O O32 1 0.6009 0.1871 0.1385 1\n O O33 1 0.1871 0.6009 0.6385 1\n O O34 1 0.5218 0.4524 0.9044 1\n O O35 1 0.4524 0.5218 0.4044 1\n O O36 1 0.7013 0.5088 0.9953 1\n O O37 1 0.5088 0.7013 0.4953 1\n O O38 1 0.9709 0.8669 0.0893 1\n O O39 1 0.8669 0.9709 0.5893 1\n O O40 1 0.7482 0.3773 0.2114 1\n O O41 1 0.3773 0.7482 0.7114 1\n O O42 1 0.0025 0.5389 0.5587 1\n O O43 1 0.5389 0.0025 0.0587 1\n O O44 1 0.5306 0.2589 0.6324 1\n O O45 1 0.2589 0.5306 0.1324 1\n O O46 1 0.3243 0.2834 0.8449 1\n O O47 1 0.2834 0.3243 0.3449 1\n O O48 1 0.7391 0.7024 0.7456 1\n O O49 1 0.7024 0.7391 0.2456 1\n O O50 1 0.7355 0.4118 0.6889 1\n O O51 1 0.4118 0.7355 0.1889 1\n O O52 1 0.8953 0.4188 0.4190 1\n O O53 1 0.4188 0.8953 0.9190 1\n O O54 1 0.3023 0.0129 0.8082 1\n O O55 1 0.0129 0.3023 0.3082 1\n O O56 1 0.3454 0.9737 0.3012 1\n O O57 1 0.9737 0.3454 0.8012 1\n O O58 1 0.4558 0.1747 0.9906 1\n O O59 1 0.1747 0.4558 0.4906 1\n O O60 1 0.5984 0.5340 0.5517 1\n O O61 1 0.5340 0.5984 0.0517 1\n O O62 1 0.1725 0.7449 0.9625 1\n O O63 1 0.7449 0.1725 0.4625 1\n O O64 1 0.8414 0.8440 0.4202 1\n O O65 1 0.8440 0.8414 0.9202 1\n O O66 1 0.1996 0.8699 0.1319 1\n O O67 1 0.8699 0.1996 0.6319 1\n O O68 1 0.2005 0.8527 0.6278 1\n O O69 1 0.8527 0.2005 0.1278 1\n O O70 1 0.4841 0.1110 0.4924 1\n O O71 1 0.1110 0.4841 0.9924 1\n O O72 1 0.3282 0.2070 0.5737 1\n O O73 1 0.2070 0.3282 0.0737 1\n O O74 1 0.2290 0.0816 0.4314 1\n O O75 1 0.0816 0.2290 0.9314 1\n O O76 1 0.1150 0.0734 0.1584 1\n O O77 1 0.0734 0.1150 0.6584 1\n", "output": "data_image0\n_chemical_formula_structural Cr6P18O54\n_chemical_formula_sum \"Cr6 P18 O54\"\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0211 0.8591 0.2725 1.0000\n Cr Cr2 1.0000 0.8591 0.0211 0.7725 1.0000\n Cr Cr3 1.0000 0.1686 0.6716 0.8024 1.0000\n Cr Cr4 1.0000 0.6716 0.1686 0.3024 1.0000\n Cr Cr5 1.0000 0.5294 0.3543 0.7695 1.0000\n Cr Cr6 1.0000 0.3543 0.5294 0.2695 1.0000\n P P1 1.0000 0.7778 0.8434 0.5864 1.0000\n P P2 1.0000 0.8434 0.7778 0.0864 1.0000\n P P3 1.0000 0.0967 0.4885 0.6160 1.0000\n P P4 1.0000 0.4885 0.0967 0.1160 1.0000\n P P5 1.0000 0.1521 0.4240 0.1190 1.0000\n P P6 1.0000 0.4240 0.1521 0.6190 1.0000\n P P7 1.0000 0.2198 0.1836 0.5054 1.0000\n P P8 1.0000 0.1836 0.2198 0.0054 1.0000\n P P9 1.0000 0.8775 0.5045 0.5182 1.0000\n P P10 1.0000 0.5045 0.8775 0.0182 1.0000\n P P11 1.0000 0.6111 0.5613 0.9316 1.0000\n P P12 1.0000 0.5613 0.6111 0.4316 1.0000\n P P13 1.0000 0.8138 0.5214 0.0554 1.0000\n P P14 1.0000 0.5214 0.8138 0.5554 1.0000\n P P15 1.0000 0.8659 0.3245 0.3245 1.0000\n P P16 1.0000 0.2637 0.8709 0.9655 1.0000\n P P17 1.0000 0.2029 0.9292 0.4643 1.0000\n P P18 1.0000 0.9292 0.2029 0.9643 1.0000\n O O1 1.0000 0.8190 0.6234 0.1334 1.0000\n O O2 1.0000 0.6234 0.8190 0.6334 1.0000\n O O3 1.0000 0.9136 0.6453 0.3848 1.0000\n O O4 1.0000 0.6453 0.9136 0.8848 1.0000\n O O5 1.0000 0.0764 0.8520 0.4524 1.0000\n O O6 1.0000 0.8520 0.0764 0.9524 1.0000\n O O7 1.0000 0.9568 0.5883 0.8970 1.0000\n O O8 1.0000 0.5883 0.9568 0.3970 1.0000\n O O9 1.0000 0.6009 0.1871 0.1385 1.0000\n O O10 1.0000 0.1871 0.6009 0.6385 1.0000\n O O11 1.0000 0.5218 0.4524 0.9044 1.0000\n O O12 1.0000 0.4524 0.5218 0.4044 1.0000\n O O13 1.0000 0.7013 0.5088 0.9953 1.0000\n O O14 1.0000 0.5088 0.7013 0.4953 1.0000\n O O15 1.0000 0.9709 0.8669 0.0893 1.0000\n O O16 1.0000 0.8669 0.9709 0.5893 1.0000\n O O17 1.0000 0.7482 0.3773 0.2114 1.0000\n O O18 1.0000 0.3773 0.7482 0.7114 1.0000\n O O19 1.0000 0.0025 0.5389 0.5587 1.0000\n O O20 1.0000 0.5389 0.0025 0.0587 1.0000\n O O21 1.0000 0.5306 0.2589 0.6324 1.0000\n O O22 1.0000 0.2589 0.5306 0.1324 1.0000\n O O23 1.0000 0.3243 0.2834 0.8449 1.0000\n O O24 1.0000 0.2834 0.3243 0.3449 1.0000\n O O25 1.0000 0.7391 0.7024 0.7456 1.0000\n O O26 1.0000 0.7024 0.7391 0.2456 1.0000\n O O27 1.0000 0.7355 0.4118 0.6889 1.0000\n O O28 1.0000 0.4118 0.7355 0.1889 1.0000\n O O29 1.0000 0.8953 0.4188 0.4190 1.0000\n O O30 1.0000 0.4188 0.8953 0.9190 1.0000\n O O31 1.0000 0.3023 0.0129 0.8082 1.0000\n O O32 1.0000 0.0129 0.3023 0.3082 1.0000\n O O33 1.0000 0.3454 0.9737 0.3012 1.0000\n O O34 1.0000 0.9737 0.3454 0.8012 1.0000\n O O35 1.0000 0.4558 0.1747 0.9906 1.0000\n O O36 1.0000 0.1747 0.4558 0.4906 1.0000\n O O37 1.0000 0.5984 0.5340 0.5517 1.0000\n O O38 1.0000 0.5340 0.5984 0.0517 1.0000\n O O39 1.0000 0.1725 0.7449 0.9625 1.0000\n O O40 1.0000 0.7449 0.1725 0.4625 1.0000\n O O41 1.0000 0.8414 0.8440 0.4202 1.0000\n O O42 1.0000 0.8440 0.8414 0.9202 1.0000\n O O43 1.0000 0.1996 0.8699 0.1319 1.0000\n O O44 1.0000 0.8699 0.1996 0.6319 1.0000\n O O45 1.0000 0.2005 0.8527 0.6278 1.0000\n O O46 1.0000 0.8527 0.2005 0.1278 1.0000\n O O47 1.0000 0.4841 0.1110 0.4924 1.0000\n O O48 1.0000 0.1110 0.4841 0.9924 1.0000\n O O49 1.0000 0.3282 0.2070 0.5737 1.0000\n O O50 1.0000 0.2070 0.3282 0.0737 1.0000\n O O51 1.0000 0.2290 0.0816 0.4314 1.0000\n O O52 1.0000 0.0816 0.2290 0.9314 1.0000\n O O53 1.0000 0.1150 0.0734 0.1584 1.0000\n O O54 1.0000 0.0734 0.1150 0.6584 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "4980697f-daf4-4e39-9ade-46150f07bee6", "mp_id": "mp-9417", "action_prompt": "Rotate all surrounding atoms within 2.6759 angstrom of the center atom at index 9 by 209.7501 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Sm(CuO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(CuO2)2\n_chemical_formula_sum 'Sm2 Cu4 O8'\n_cell_volume 158.2713\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8746 0.1246 0.7493 1\n Sm Sm1 1 0.1254 0.8754 0.2507 1\n Cu Cu2 1 0.5000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.0000 1\n Cu Cu4 1 -0.0000 0.5000 0.5000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7130 0.5275 0.8551 1\n O O7 1 0.1422 0.8276 0.8551 1\n O O8 1 0.2870 0.4725 0.1449 1\n O O9 1 0.8578 0.1724 0.1449 1\n O O10 1 0.5374 0.1405 0.3487 1\n O O11 1 0.8112 0.7082 0.3486 1\n O O12 1 0.1888 0.2918 0.6514 1\n O O13 1 0.4626 0.8595 0.6513 1\n", "output": "data_image0\n_chemical_formula_structural Sm2Cu4O8\n_chemical_formula_sum \"Sm2 Cu4 O8\"\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.2347 0.9139 0.7493 1.0000\n Sm Sm2 1.0000 0.9289 0.0525 0.2507 1.0000\n Cu Cu1 1.0000 0.9861 0.3252 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.1420 0.2386 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7130 0.5275 0.8551 1.0000\n O O2 1.0000 0.1422 0.8276 0.8551 1.0000\n O O3 1.0000 0.2870 0.4725 0.1449 1.0000\n O O4 1.0000 0.8578 0.1724 0.1449 1.0000\n O O5 1.0000 0.5374 0.1405 0.3487 1.0000\n O O6 1.0000 0.8112 0.7082 0.3486 1.0000\n O O7 1.0000 0.8548 0.9914 0.6514 1.0000\n O O8 1.0000 0.8999 0.3709 0.6513 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "0c329abf-8951-46be-8b92-39d4b864805e", "mp_id": "mp-978989", "action_prompt": "Rotate all surrounding atoms within 3.1242 angstrom of the center atom at index 12 by 251.3755 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Tc7B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc7B3\n_chemical_formula_sum 'Tc14 B6'\n_cell_volume 233.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5456 0.4544 0.0484 1\n Tc Tc1 1 0.4544 0.5456 0.5484 1\n Tc Tc2 1 0.5456 0.0913 0.0484 1\n Tc Tc3 1 0.9087 0.4544 0.0484 1\n Tc Tc4 1 0.0913 0.5456 0.5484 1\n Tc Tc5 1 0.4544 0.9087 0.5484 1\n Tc Tc6 1 0.1237 0.8763 0.2549 1\n Tc Tc7 1 0.8763 0.1237 0.7549 1\n Tc Tc8 1 0.1237 0.2474 0.2549 1\n Tc Tc9 1 0.7526 0.8763 0.2549 1\n Tc Tc10 1 0.2474 0.1237 0.7549 1\n Tc Tc11 1 0.8763 0.7526 0.7549 1\n Tc Tc12 1 0.3333 0.6667 0.0819 1\n Tc Tc13 1 0.6667 0.3333 0.5819 1\n B B14 1 0.8107 0.6215 0.3401 1\n B B15 1 0.1893 0.8107 0.8401 1\n B B16 1 0.8107 0.1893 0.3401 1\n B B17 1 0.3785 0.1893 0.3401 1\n B B18 1 0.6215 0.8107 0.8401 1\n B B19 1 0.1893 0.3785 0.8401 1\n", "output": "data_image0\n_chemical_formula_structural Tc14B6\n_chemical_formula_sum \"Tc14 B6\"\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0000 0.1049 0.4544 0.6261 1.0000\n Tc Tc2 1.0000 0.5008 0.5456 0.6670 1.0000\n Tc Tc3 1.0000 0.8654 0.0913 0.3602 1.0000\n Tc Tc4 1.0000 0.9890 0.4544 0.0942 1.0000\n Tc Tc5 1.0000 0.6167 0.5456 0.1989 1.0000\n Tc Tc6 1.0000 0.7403 0.9087 0.9330 1.0000\n Tc Tc7 1.0000 0.6446 0.8763 0.4874 1.0000\n Tc Tc8 1.0000 0.8763 0.1237 0.7549 1.0000\n Tc Tc9 1.0000 0.2297 0.2474 0.0267 1.0000\n Tc Tc10 1.0000 0.4437 0.8763 0.5660 1.0000\n Tc Tc11 1.0000 0.2474 0.1237 0.7549 1.0000\n Tc Tc12 1.0000 0.8763 0.7526 0.7549 1.0000\n Tc Tc13 1.0000 0.3333 0.6667 0.0819 1.0000\n Tc Tc14 1.0000 0.6667 0.3333 0.5819 1.0000\n B B1 1.0000 0.8107 0.6215 0.3401 1.0000\n B B2 1.0000 0.9391 0.8107 0.1563 1.0000\n B B3 1.0000 0.8107 0.1893 0.3401 1.0000\n B B4 1.0000 0.3785 0.1893 0.3401 1.0000\n B B5 1.0000 0.8011 0.8107 0.5232 1.0000\n B B6 1.0000 0.6540 0.3785 0.8398 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "9fb406b1-b5a7-4da0-99ad-6e24be8f8066", "mp_id": "mp-979264", "action_prompt": "Rotate all surrounding atoms within 3.8877 angstrom of the center atom at index 15 by 92.1015 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Te6RhCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6RhCl3\n_chemical_formula_sum 'Te12 Rh2 Cl6'\n_cell_volume 606.4810\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.8109 0.8270 0.0798 1\n Te Te1 1 0.0798 0.8109 0.8270 1\n Te Te2 1 0.8270 0.0798 0.8109 1\n Te Te3 1 0.6730 0.6891 0.4202 1\n Te Te4 1 0.6891 0.4202 0.6730 1\n Te Te5 1 0.4202 0.6730 0.6891 1\n Te Te6 1 0.1891 0.1730 0.9202 1\n Te Te7 1 0.9202 0.1891 0.1730 1\n Te Te8 1 0.1730 0.9202 0.1891 1\n Te Te9 1 0.3270 0.3109 0.5798 1\n Te Te10 1 0.3109 0.5798 0.3270 1\n Te Te11 1 0.5798 0.3270 0.3109 1\n Rh Rh12 1 0.7500 0.7500 0.7500 1\n Rh Rh13 1 0.2500 0.2500 0.2500 1\n Cl Cl14 1 0.0143 0.7500 0.4857 1\n Cl Cl15 1 0.7500 0.4857 0.0143 1\n Cl Cl16 1 0.4857 0.0143 0.7500 1\n Cl Cl17 1 0.9857 0.2500 0.5143 1\n Cl Cl18 1 0.2500 0.5143 0.9857 1\n Cl Cl19 1 0.5143 0.9857 0.2500 1\n", "output": "data_image0\n_chemical_formula_structural Te12Rh2Cl6\n_chemical_formula_sum \"Te12 Rh2 Cl6\"\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.7582 0.7642 0.9375 1.0000\n Te Te2 1.0000 0.0798 0.8109 0.8270 1.0000\n Te Te3 1.0000 0.8270 0.0798 0.8109 1.0000\n Te Te4 1.0000 0.6730 0.6891 0.4202 1.0000\n Te Te5 1.0000 0.9517 0.9936 0.7064 1.0000\n Te Te6 1.0000 0.4202 0.6730 0.6891 1.0000\n Te Te7 1.0000 0.1891 0.1730 0.9202 1.0000\n Te Te8 1.0000 0.9202 0.1891 0.1730 1.0000\n Te Te9 1.0000 0.1730 0.9202 0.1891 1.0000\n Te Te10 1.0000 0.3270 0.3109 0.5798 1.0000\n Te Te11 1.0000 0.3109 0.5798 0.3270 1.0000\n Te Te12 1.0000 0.5798 0.3270 0.3109 1.0000\n Rh Rh1 1.0000 0.9448 0.2553 0.6292 1.0000\n Rh Rh2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cl Cl1 1.0000 0.8964 0.0383 0.8729 1.0000\n Cl Cl2 1.0000 0.7500 0.4857 0.0143 1.0000\n Cl Cl3 1.0000 0.7008 0.4995 0.5834 1.0000\n Cl Cl4 1.0000 0.9857 0.2500 0.5143 1.0000\n Cl Cl5 1.0000 0.2500 0.5143 0.9857 1.0000\n Cl Cl6 1.0000 0.5143 0.9857 0.2500 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8dc6c3f4-5cd0-49ec-beed-98943f808d4c", "mp_id": "mp-982385", "action_prompt": "Rotate all surrounding atoms within 2.8559 angstrom of the center atom at index 22 by 284.8225 degree around the axis [0. 1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Np3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Np3S5\n_chemical_formula_sum 'Np12 S20'\n_cell_volume 715.1725\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0216 0.0024 0.6764 1\n Np Np1 1 0.5216 0.9976 0.8236 1\n Np Np2 1 0.4784 0.4976 0.1764 1\n Np Np3 1 0.9784 0.5024 0.3236 1\n Np Np4 1 0.9784 0.9976 0.3236 1\n Np Np5 1 0.4784 0.0024 0.1764 1\n Np Np6 1 0.5216 0.5024 0.8236 1\n Np Np7 1 0.0216 0.4976 0.6764 1\n Np Np8 1 0.5606 0.2500 0.5052 1\n Np Np9 1 0.0606 0.7500 0.9948 1\n Np Np10 1 0.9394 0.2500 0.0052 1\n Np Np11 1 0.4394 0.7500 0.4948 1\n S S12 1 0.3338 0.2500 0.6881 1\n S S13 1 0.8338 0.7500 0.8119 1\n S S14 1 0.1662 0.2500 0.1881 1\n S S15 1 0.6662 0.7500 0.3119 1\n S S16 1 0.9567 0.2500 0.5012 1\n S S17 1 0.4567 0.7500 -0.0012 1\n S S18 1 0.5433 0.2500 0.0012 1\n S S19 1 0.0433 0.7500 0.4988 1\n S S20 1 0.6663 0.5376 0.5969 1\n S S21 1 0.1663 0.4624 0.9031 1\n S S22 1 0.8337 0.9624 0.0969 1\n S S23 1 0.3337 0.0376 0.4031 1\n S S24 1 0.3337 0.4624 0.4031 1\n S S25 1 0.8337 0.5376 0.0969 1\n S S26 1 0.1663 0.0376 0.9031 1\n S S27 1 0.6663 0.9624 0.5969 1\n S S28 1 0.8074 0.2500 0.7875 1\n S S29 1 0.3074 0.7500 0.7125 1\n S S30 1 0.6926 0.2500 0.2875 1\n S S31 1 0.1926 0.7500 0.2125 1\n", "output": "data_image0\n_chemical_formula_structural Np12S20\n_chemical_formula_sum \"Np12 S20\"\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.0216 0.0024 0.6764 1.0000\n Np Np2 1.0000 0.5216 0.9976 0.8236 1.0000\n Np Np3 1.0000 0.4784 0.4976 0.1764 1.0000\n Np Np4 1.0000 0.9784 0.5024 0.3236 1.0000\n Np Np5 1.0000 0.9784 0.9976 0.3236 1.0000\n Np Np6 1.0000 0.6211 0.0024 0.9003 1.0000\n Np Np7 1.0000 0.5216 0.5024 0.8236 1.0000\n Np Np8 1.0000 0.0216 0.4976 0.6764 1.0000\n Np Np9 1.0000 0.5606 0.2500 0.5052 1.0000\n Np Np10 1.0000 0.2614 0.7500 0.8547 1.0000\n Np Np11 1.0000 0.0011 0.2500 0.1380 1.0000\n Np Np12 1.0000 0.4394 0.7500 0.4948 1.0000\n S S1 1.0000 0.3338 0.2500 0.6881 1.0000\n S S2 1.0000 0.8338 0.7500 0.8119 1.0000\n S S3 1.0000 0.1662 0.2500 0.1881 1.0000\n S S4 1.0000 0.6662 0.7500 0.3119 1.0000\n S S5 1.0000 0.9567 0.2500 0.5012 1.0000\n S S6 1.0000 0.4567 0.7500 0.9988 1.0000\n S S7 1.0000 0.5433 0.2500 0.0012 1.0000\n S S8 1.0000 0.0433 0.7500 0.4988 1.0000\n S S9 1.0000 0.6663 0.5376 0.5969 1.0000\n S S10 1.0000 0.1663 0.4624 0.9031 1.0000\n S S11 1.0000 0.8337 0.9624 0.0969 1.0000\n S S12 1.0000 0.3337 0.0376 0.4031 1.0000\n S S13 1.0000 0.3337 0.4624 0.4031 1.0000\n S S14 1.0000 0.8337 0.5376 0.0969 1.0000\n S S15 1.0000 0.1663 0.0376 0.9031 1.0000\n S S16 1.0000 0.6663 0.9624 0.5969 1.0000\n S S17 1.0000 0.8074 0.2500 0.7875 1.0000\n S S18 1.0000 0.3074 0.7500 0.7125 1.0000\n S S19 1.0000 0.6926 0.2500 0.2875 1.0000\n S S20 1.0000 0.1926 0.7500 0.2125 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "8dac75bc-ebb5-4073-a45a-26d3685eab33", "mp_id": "mp-985468", "action_prompt": "Rotate all surrounding atoms within 2.6603 angstrom of the center atom at index 10 by 203.9333 degree around the axis [ 0. 0. -1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Er2Ga8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Co\n_chemical_formula_sum 'Er2 Ga8 Co1'\n_cell_volume 190.7417\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 1.0000 0.0000 0.3057 1\n Er Er1 1 -0.0000 -0.0000 0.6943 1\n Ga Ga2 1 0.5000 -0.0000 0.1159 1\n Ga Ga3 1 -0.0000 0.5000 0.1159 1\n Ga Ga4 1 0.5000 0.5000 0.3050 1\n Ga Ga5 1 0.5000 -0.0000 0.5000 1\n Ga Ga6 1 0.0000 0.5000 0.5000 1\n Ga Ga7 1 0.5000 0.5000 0.6950 1\n Ga Ga8 1 0.5000 0.0000 0.8841 1\n Ga Ga9 1 0.0000 0.5000 0.8841 1\n Co Co10 1 0.0000 0.0000 -0.0000 1\n", "output": "data_image0\n_chemical_formula_structural Er2Ga8Co\n_chemical_formula_sum \"Er2 Ga8 Co1\"\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 1.0000 1e-06 0.3057 1.0000\n Er Er2 1.0000 0.0000 0.0000 0.6943 1.0000\n Ga Ga1 1.0000 0.5430 0.2028 0.1159 1.0000\n Ga Ga2 1.0000 0.7972 0.5430 0.1159 1.0000\n Ga Ga3 1.0000 0.5000 0.5000 0.3050 1.0000\n Ga Ga4 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga5 1.0000 1e-06 0.5000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6950 1.0000\n Ga Ga7 1.0000 0.1373 0.2888 0.8841 1.0000\n Ga Ga8 1.0000 0.7972 0.5430 0.8841 1.0000\n Co Co1 1.0000 1e-06 0.0000 0.0000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "82013177-3cd3-4349-b32c-f8ae0c4a1106", "mp_id": "mp-991772", "action_prompt": "Rotate all surrounding atoms within 3.6098 angstrom of the center atom at index 18 by 133.4378 degree around the axis [1. 0. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_Pr7O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr7O12\n_chemical_formula_sum 'Pr7 O12'\n_cell_volume 400.6033\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.8612 0.6081 0.3072 1\n Pr Pr2 1 0.6991 0.1388 0.5307 1\n Pr Pr3 1 0.3919 0.3009 0.1621 1\n Pr Pr4 1 0.1388 0.3919 0.6928 1\n Pr Pr5 1 0.3009 0.8612 0.4693 1\n Pr Pr6 1 0.6081 0.6991 0.8379 1\n O O7 1 0.9338 0.6744 0.7349 1\n O O8 1 0.0605 0.0662 0.3918 1\n O O9 1 0.3256 0.9395 0.8733 1\n O O10 1 0.0662 0.3256 0.2651 1\n O O11 1 0.9395 0.9338 0.6082 1\n O O12 1 0.6744 0.0605 0.1267 1\n O O13 1 0.5809 0.8210 0.2593 1\n O O14 1 0.4383 0.4191 0.5981 1\n O O15 1 0.1790 0.5617 0.1426 1\n O O16 1 0.4191 0.1790 0.7407 1\n O O17 1 0.5617 0.5809 0.4019 1\n O O18 1 0.8210 0.4383 0.8574 1\n", "output": "data_image0\n_chemical_formula_structural Pr7O12\n_chemical_formula_sum \"Pr7 O12\"\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr2 1.0000 0.8612 0.8540 0.6088 1.0000\n Pr Pr3 1.0000 0.6991 0.7925 0.9678 1.0000\n Pr Pr4 1.0000 0.3919 0.3009 0.1621 1.0000\n Pr Pr5 1.0000 0.1388 0.5887 0.0006 1.0000\n Pr Pr6 1.0000 0.3009 0.8612 0.4693 1.0000\n Pr Pr7 1.0000 0.6081 0.3846 0.0976 1.0000\n O O1 1.0000 0.9338 0.4776 0.1909 1.0000\n O O2 1.0000 0.0605 0.0662 0.3918 1.0000\n O O3 1.0000 0.3256 0.9395 0.8733 1.0000\n O O4 1.0000 0.0662 0.3256 0.2651 1.0000\n O O5 1.0000 0.9395 0.9338 0.6082 1.0000\n O O6 1.0000 0.6744 0.0605 0.1267 1.0000\n O O7 1.0000 0.5809 0.8210 0.2593 1.0000\n O O8 1.0000 0.4383 0.6608 0.1283 1.0000\n O O9 1.0000 0.1790 0.0044 0.7520 1.0000\n O O10 1.0000 0.4191 0.6056 0.7691 1.0000\n O O11 1.0000 0.5617 0.5809 0.4019 1.0000\n O O12 1.0000 0.8210 0.4383 0.8574 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "1c0d6aa8-6a69-43a8-8989-0c641a4fecb6", "mp_id": "mp-997585", "action_prompt": "Rotate all surrounding atoms within 3.7460 angstrom of the center atom at index 12 by 205.7810 degree around the axis [ 0. -1. 0.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_La8Al7GaO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La8Al7GaO24\n_chemical_formula_sum 'La8 Al7 Ga1 O24'\n_cell_volume 448.0743\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2502 0.2502 0.2502 1\n La La1 1 0.2502 0.2502 0.7498 1\n La La2 1 0.2502 0.7498 0.2502 1\n La La3 1 0.2502 0.7498 0.7498 1\n La La4 1 0.7498 0.2502 0.2502 1\n La La5 1 0.7498 0.2502 0.7498 1\n La La6 1 0.7498 0.7498 0.2502 1\n La La7 1 0.7498 0.7498 0.7498 1\n Al Al8 1 0.0000 0.0000 0.5000 1\n Al Al9 1 0.0000 0.5000 0.0000 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.5000 0.0000 0.0000 1\n Al Al12 1 0.5000 0.0000 0.5000 1\n Al Al13 1 0.5000 0.5000 0.0000 1\n Al Al14 1 0.5000 0.5000 0.5000 1\n Ga Ga15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.0000 0.2557 0.0000 1\n O O17 1 0.0000 0.2504 0.5000 1\n O O18 1 0.0000 0.7443 0.0000 1\n O O19 1 0.0000 0.7496 0.5000 1\n O O20 1 0.5000 0.2504 0.0000 1\n O O21 1 0.5000 0.2501 0.5000 1\n O O22 1 0.5000 0.7496 0.0000 1\n O O23 1 0.5000 0.7499 0.5000 1\n O O24 1 0.0000 0.0000 0.2557 1\n O O25 1 0.0000 0.0000 0.7443 1\n O O26 1 0.0000 0.5000 0.2504 1\n O O27 1 0.0000 0.5000 0.7496 1\n O O28 1 0.5000 0.0000 0.2504 1\n O O29 1 0.5000 0.0000 0.7496 1\n O O30 1 0.5000 0.5000 0.2501 1\n O O31 1 0.5000 0.5000 0.7499 1\n O O32 1 0.2557 0.0000 0.0000 1\n O O33 1 0.2504 0.0000 0.5000 1\n O O34 1 0.2504 0.5000 0.0000 1\n O O35 1 0.2501 0.5000 0.5000 1\n O O36 1 0.7443 0.0000 0.0000 1\n O O37 1 0.7496 0.0000 0.5000 1\n O O38 1 0.7496 0.5000 0.0000 1\n O O39 1 0.7499 0.5000 0.5000 1\n", "output": "data_image0\n_chemical_formula_structural La8Al7GaO24\n_chemical_formula_sum \"La8 Al7 Ga1 O24\"\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6163 0.2502 0.8335 1.0000\n La La2 1.0000 0.8335 0.2502 0.3837 1.0000\n La La3 1.0000 0.6163 0.7498 0.8335 1.0000\n La La4 1.0000 0.8335 0.7498 0.3837 1.0000\n La La5 1.0000 0.1665 0.2502 0.6163 1.0000\n La La6 1.0000 0.3837 0.2502 0.1665 1.0000\n La La7 1.0000 0.1665 0.7498 0.6163 1.0000\n La La8 1.0000 0.3837 0.7498 0.1665 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.0000 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2504 0.5000 1.0000\n O O3 1.0000 0.0000 0.7443 0.0000 1.0000\n O O4 1.0000 0.0000 0.7496 0.5000 1.0000\n O O5 1.0000 0.5000 0.2504 0.0000 1.0000\n O O6 1.0000 0.5000 0.2501 0.5000 1.0000\n O O7 1.0000 0.5000 0.7496 0.0000 1.0000\n O O8 1.0000 0.5000 0.7499 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.2557 1.0000\n O O10 1.0000 0.0000 0.0000 0.7443 1.0000\n O O11 1.0000 0.0000 0.5000 0.2504 1.0000\n O O12 1.0000 0.0000 0.5000 0.7496 1.0000\n O O13 1.0000 0.3914 0.0000 0.7248 1.0000\n O O14 1.0000 0.6086 0.0000 0.2752 1.0000\n O O15 1.0000 0.5000 0.5000 0.2501 1.0000\n O O16 1.0000 0.5000 0.5000 0.7499 1.0000\n O O17 1.0000 0.2557 0.0000 0.0000 1.0000\n O O18 1.0000 0.7248 0.0000 0.6086 1.0000\n O O19 1.0000 0.2504 0.5000 0.0000 1.0000\n O O20 1.0000 0.2501 0.5000 0.5000 1.0000\n O O21 1.0000 0.7443 0.0000 0.0000 1.0000\n O O22 1.0000 0.2752 0.0000 0.3914 1.0000\n O O23 1.0000 0.7496 0.5000 0.0000 1.0000\n O O24 1.0000 0.7499 0.5000 0.5000 1.0000\n" }, { "action_type": "RotateAroundAtomAction", "problem_id": "3dcb674d-7388-4c1c-859f-6852dc8d8d16", "mp_id": "mp-998746", "action_prompt": "Rotate all surrounding atoms within 3.5524 angstrom of the center atom at index 8 by 117.0860 degree around the axis [0. 0. 1.] in the cif file. The rotation should following the right-hand rule.", "input": "# generated using pymatgen\ndata_TlGeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeBr3\n_chemical_formula_sum 'Tl4 Ge4 Br12'\n_cell_volume 617.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.7500 0.0790 0.6686 1\n Tl Tl1 1 0.2500 0.9210 0.3314 1\n Tl Tl2 1 0.7500 0.5790 0.8314 1\n Tl Tl3 1 0.2500 0.4210 0.1686 1\n Ge Ge4 1 0.2500 0.1618 0.9361 1\n Ge Ge5 1 0.7500 0.8382 0.0639 1\n Ge Ge6 1 0.2500 0.6618 0.5639 1\n Ge Ge7 1 0.7500 0.3382 0.4361 1\n Br Br8 1 0.7500 0.3328 0.0036 1\n Br Br9 1 0.2500 0.6672 0.9964 1\n Br Br10 1 0.7500 0.8328 0.4964 1\n Br Br11 1 0.2500 0.1672 0.5036 1\n Br Br12 1 0.2500 0.0176 0.1199 1\n Br Br13 1 0.7500 0.9824 0.8801 1\n Br Br14 1 0.2500 0.5176 0.3801 1\n Br Br15 1 0.7500 0.4824 0.6199 1\n Br Br16 1 0.2500 0.2966 0.7927 1\n Br Br17 1 0.7500 0.7034 0.2073 1\n Br Br18 1 0.2500 0.7966 0.7073 1\n Br Br19 1 0.7500 0.2034 0.2927 1\n", "output": "data_image0\n_chemical_formula_structural Tl4Ge4Br12\n_chemical_formula_sum \"Tl4 Ge4 Br12\"\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.7500 0.0790 0.6686 1.0000\n Tl Tl2 1.0000 0.2500 0.9210 0.3314 1.0000\n Tl Tl3 1.0000 0.7500 0.5790 0.8314 1.0000\n Tl Tl4 1.0000 0.7993 0.0968 0.1686 1.0000\n Ge Ge1 1.0000 0.3237 0.2148 0.9361 1.0000\n Ge Ge2 1.0000 0.7500 0.8382 0.0639 1.0000\n Ge Ge3 1.0000 0.2500 0.6618 0.5639 1.0000\n Ge Ge4 1.0000 0.7500 0.3382 0.4361 1.0000\n Br Br1 1.0000 0.7500 0.3328 0.0036 1.0000\n Br Br2 1.0000 0.2500 0.6672 0.9964 1.0000\n Br Br3 1.0000 0.7500 0.8328 0.4964 1.0000\n Br Br4 1.0000 0.2500 0.1672 0.5036 1.0000\n Br Br5 1.0000 0.2500 0.0176 0.1199 1.0000\n Br Br6 1.0000 0.7500 0.9824 0.8801 1.0000\n Br Br7 1.0000 0.2500 0.5176 0.3801 1.0000\n Br Br8 1.0000 0.7500 0.4824 0.6199 1.0000\n Br Br9 1.0000 0.2500 0.2966 0.7927 1.0000\n Br Br10 1.0000 0.7500 0.7034 0.2073 1.0000\n Br Br11 1.0000 0.2500 0.7966 0.7073 1.0000\n Br Br12 1.0000 0.7500 0.2034 0.2927 1.0000\n" } ]