[ { "action_type": "MoveTowardsAtomAction", "problem_id": "44b49596-cac8-44a8-88d2-6c3ca27b7eea", "mp_id": "mp-1013842", "action_prompt": "Move the atom at index 62 towards the atom at index 7 by 1.1264 angstrom in the cif file.", "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 0.8054 0.4179 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 0.6947 0.5135 0.6126 1.0000\n O O5 1.0000 0.6945 0.6811 0.0815 1.0000\n O O6 1.0000 0.5133 0.6125 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 0.9865 0.8052 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 0.5132 0.4009 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 0.9869 0.6814 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 0.8055 0.8877 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 0.7803 0.3660 0.5498 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": "MoveTowardsAtomAction", "problem_id": "2f39d11f-8eca-4d19-9853-7d1eaeee03ea", "mp_id": "mp-1015026", "action_prompt": "Move the atom at index 1 towards the atom at index 9 by 1.8007 angstrom in the cif file.", "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 0.7924 0.2252 0.3434 1.0000\n Cr Cr3 1.0000 0.3728 0.5436 0.9155 1.0000\n Cr Cr4 1.0000 0.5436 0.3728 0.4155 1.0000\n N N1 1.0000 0.2785 0.1536 0.4661 1.0000\n N N2 1.0000 0.1536 0.2785 0.9661 1.0000\n N N3 1.0000 0.8982 0.8631 0.2812 1.0000\n N N4 1.0000 0.8631 0.8982 0.7812 1.0000\n N N5 1.0000 0.4805 0.5504 0.6258 1.0000\n N N6 1.0000 0.5504 0.4805 0.1258 1.0000\n N N7 1.0000 0.2621 0.7988 0.9636 1.0000\n N N8 1.0000 0.7988 0.2621 0.4636 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0c09a7e5-06f9-4b31-a1c7-583287d0d545", "mp_id": "mp-1016569", "action_prompt": "Move the atom at index 9 towards the atom at index 15 by 2.4459 angstrom in the cif file.", "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 0.5000 0.0000 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 0.0460 0.7197 1.0000\n Mg Mg11 1.0000 0.5000 0.7591 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 0.5000 0.5000 0.1739 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6739 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6ed0ca79-8203-4dd6-ac13-1442faee0682", "mp_id": "mp-1016660", "action_prompt": "Move the atom at index 12 towards the atom at index 5 by 1.6224 angstrom in the cif file.", "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 0.5000 0.1976 1.0000\n Hf Hf2 1.0000 0.5000 0.0000 0.6976 1.0000\n Mg Mg1 1.0000 0.0000 0.7460 0.0746 1.0000\n Mg Mg2 1.0000 0.0000 0.2540 0.0746 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 0.2470 0.7821 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": "MoveTowardsAtomAction", "problem_id": "df7cb1c0-cc0e-4c75-9036-7b64ee5d71e1", "mp_id": "mp-1020181", "action_prompt": "Move the atom at index 17 towards the atom at index 23 by 2.2699 angstrom in the cif file.", "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 0.2653 0.4427 0.5344 1.0000\n Na Na2 1.0000 0.4427 0.2653 0.0344 1.0000\n Na Na3 1.0000 0.7347 0.5573 0.4656 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 0.7875 0.7402 0.6541 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 0.9080 0.3247 0.7657 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 0.3605 0.5485 0.2565 1.0000\n O O1 1.0000 0.7461 0.8383 0.7502 1.0000\n O O2 1.0000 0.8383 0.7461 0.2502 1.0000\n O O3 1.0000 0.7905 0.3728 0.8887 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 0.7701 0.8735 0.5344 1.0000\n O O10 1.0000 0.8735 0.7701 0.0344 1.0000\n O O11 1.0000 0.8686 0.1314 0.7500 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 0.1617 0.2539 0.7498 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": "MoveTowardsAtomAction", "problem_id": "6d28079c-88a9-4855-849b-03b5fe32ce24", "mp_id": "mp-1020716", "action_prompt": "Move the atom at index 53 towards the atom at index 7 by 2.3917 angstrom in the cif file.", "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 0.6688 0.4188 0.2500 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 0.5530 0.3715 0.1511 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 0.3800 0.3221 0.1057 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 0.6992 0.6261 0.4123 1.0000\n O O26 1.0000 0.7280 0.3615 0.8897 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 0.4377 0.6178 0.3004 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 0.5211 0.5692 0.4470 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": "MoveTowardsAtomAction", "problem_id": "869bf231-4403-4e00-9bf1-6f75710901e7", "mp_id": "mp-1021278", "action_prompt": "Move the atom at index 10 towards the atom at index 14 by 2.6795 angstrom in the cif file.", "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 0.5000 0.2492 0.4165 1.0000\n Mg Mg2 1.0000 0.5000 0.7508 0.4165 1.0000\n Mg Mg3 1.0000 0.0000 0.7494 0.0851 1.0000\n Mg Mg4 1.0000 0.0000 0.2506 0.0851 1.0000\n Mg Mg5 1.0000 0.0000 0.0000 0.3321 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 0.2460 0.3727 0.3789 1.0000\n Mg Mg10 1.0000 0.0000 0.7506 0.5851 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 0.5000 0.5000 0.1659 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.6659 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4da88f0e-25e7-44fa-a361-7e98a3179b04", "mp_id": "mp-1021658", "action_prompt": "Move the atom at index 5 towards the atom at index 6 by 2.6052 angstrom in the cif file.", "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 0.0000 0.2451 0.0814 1.0000\n Mg Mg2 1.0000 0.0000 0.7549 0.0814 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.8348 1.0000\n Mg Mg4 1.0000 0.5000 0.2459 0.9143 1.0000\n Mg Mg5 1.0000 0.5000 0.7541 0.9143 1.0000\n Mg Mg6 1.0000 0.0806 0.7056 0.5953 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 0.5000 0.0000 0.1679 1.0000\n V V1 1.0000 0.0000 0.5000 0.3316 1.0000\n V V2 1.0000 0.0000 0.0000 0.8316 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.1742 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6742 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "52cc2c36-6eb5-4986-96bd-726c67d50d2f", "mp_id": "mp-1021682", "action_prompt": "Move the atom at index 12 towards the atom at index 0 by 1.4335 angstrom in the cif file.", "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 0.0000 0.2514 0.0831 1.0000\n Mg Mg2 1.0000 0.0000 0.7486 0.0831 1.0000\n Mg Mg3 1.0000 0.5000 0.2436 0.9126 1.0000\n Mg Mg4 1.0000 0.5000 0.7564 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 0.5000 0.7436 0.4126 1.0000\n Mg Mg10 1.0000 0.5000 0.2564 0.4126 1.0000\n Mg Mg11 1.0000 0.3373 0.1627 0.7252 1.0000\n Mg Mg12 1.0000 0.5000 0.0000 0.1683 1.0000\n V V1 1.0000 0.0000 0.5000 0.3336 1.0000\n V V2 1.0000 0.0000 0.0000 0.8336 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4a58d18f-b3ea-43df-ae30-4df3a8349ba0", "mp_id": "mp-1022203", "action_prompt": "Move the atom at index 7 towards the atom at index 15 by 0.7459 angstrom in the cif file.", "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 0.2336 0.9072 1.0000\n Mg Mg5 1.0000 0.5000 0.7664 0.9072 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6637 1.0000\n Mg Mg7 1.0000 0.0000 0.7510 0.5848 1.0000\n Mg Mg8 1.0000 0.0000 0.1898 0.6473 1.0000\n Mg Mg9 1.0000 0.0000 0.0000 0.3357 1.0000\n Mg Mg10 1.0000 0.5000 0.7336 0.4072 1.0000\n Mg Mg11 1.0000 0.5000 0.2664 0.4072 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 0.0000 0.8475 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "acbb356f-81bf-4a7f-8bd0-4ce92a7a9d09", "mp_id": "mp-1026634", "action_prompt": "Move the atom at index 13 towards the atom at index 10 by 0.6148 angstrom in the cif file.", "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 0.1740 0.3370 0.6250 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 0.6669 0.3421 0.6250 1.0000\n Mg Mg5 1.0000 0.6512 0.8251 0.1250 1.0000\n Mg Mg6 1.0000 0.6669 0.8248 0.6250 1.0000\n Mg Mg7 1.0000 0.3362 0.1518 0.3815 1.0000\n Mg Mg8 1.0000 0.3362 0.1518 0.8685 1.0000\n Mg Mg9 1.0000 0.3362 0.6844 0.3815 1.0000\n Mg Mg10 1.0000 0.3362 0.6844 0.8685 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 0.7986 0.6752 0.4089 1.0000\n Mg Mg14 1.0000 0.8484 0.6742 0.8907 1.0000\n Mo Mo1 1.0000 0.2058 0.8529 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fc4d10c7-fd2d-49d0-9da4-d8dc61ec3a85", "mp_id": "mp-1026773", "action_prompt": "Move the atom at index 11 towards the atom at index 5 by 2.2166 angstrom in the cif file.", "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 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1814 0.8407 0.1250 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 0.6593 0.8407 0.1250 1.0000\n Mg Mg6 1.0000 0.6699 0.8301 0.6250 1.0000\n Mg Mg7 1.0000 0.3327 0.1673 0.3850 1.0000\n Mg Mg8 1.0000 0.3327 0.1673 0.8650 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 0.7653 0.4337 0.2821 1.0000\n Mg Mg12 1.0000 0.8346 0.1673 0.8650 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3619 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8881 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "25bf3cca-f0db-4996-9368-3d5a3c7fcf27", "mp_id": "mp-1026775", "action_prompt": "Move the atom at index 12 towards the atom at index 14 by 1.9112 angstrom in the cif file.", "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 0.1503 0.3251 0.1250 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 0.6467 0.8315 0.1250 1.0000\n Mg Mg6 1.0000 0.6658 0.8288 0.6250 1.0000\n Mg Mg7 1.0000 0.3374 0.1666 0.3801 1.0000\n Mg Mg8 1.0000 0.3374 0.1666 0.8699 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 0.8314 0.1657 0.3845 1.0000\n Mg Mg12 1.0000 0.8402 0.4706 0.8812 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.3584 1.0000\n Mg Mg14 1.0000 0.8460 0.6730 0.8916 1.0000\n Ga Ga1 1.0000 0.1944 0.8472 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e1d114e3-6f1b-4651-bc2d-ef47fe9028f2", "mp_id": "mp-1026818", "action_prompt": "Move the atom at index 4 towards the atom at index 12 by 1.2797 angstrom in the cif file.", "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 0.7321 0.2630 0.2233 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 0.3365 0.6730 0.3646 1.0000\n Mg Mg10 1.0000 0.3365 0.6730 0.8854 1.0000\n Mg Mg11 1.0000 0.8270 0.1635 0.3646 1.0000\n Mg Mg12 1.0000 0.8270 0.1635 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": "MoveTowardsAtomAction", "problem_id": "9621a3f3-12e6-4711-90a6-6e6df4d01468", "mp_id": "mp-1026852", "action_prompt": "Move the atom at index 1 towards the atom at index 13 by 2.5831 angstrom in the cif file.", "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 0.3218 0.6782 0.2978 1.0000\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.1659 0.8330 0.6250 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 0.6671 0.8344 0.6250 1.0000\n Mg Mg7 1.0000 0.3439 0.1707 0.3949 1.0000\n Mg Mg8 1.0000 0.3439 0.1707 0.8551 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 0.8221 0.1611 0.3826 1.0000\n Mg Mg12 1.0000 0.8221 0.1611 0.8674 1.0000\n Mg Mg13 1.0000 0.8241 0.6620 0.3816 1.0000\n Mg Mg14 1.0000 0.8241 0.6620 0.8684 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a4f57ba8-b8a0-43a7-a70f-aadfa36dab38", "mp_id": "mp-1026901", "action_prompt": "Move the atom at index 6 towards the atom at index 0 by 2.7619 angstrom in the cif file.", "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 0.1681 0.3340 0.6250 1.0000\n Mg Mg2 1.0000 0.1693 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6621 0.3374 0.1250 1.0000\n Mg Mg4 1.0000 0.6654 0.3320 0.6250 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 0.1881 0.3122 0.5916 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 0.3258 0.6635 0.8877 1.0000\n Mg Mg11 1.0000 0.8438 0.1719 0.3639 1.0000\n Mg Mg12 1.0000 0.8438 0.1719 0.8862 1.0000\n Mg Mg13 1.0000 0.8435 0.6717 0.3722 1.0000\n Mg Mg14 1.0000 0.8435 0.6717 0.8778 1.0000\n Nb Nb1 1.0000 0.1573 0.8286 0.1250 1.0000\n Cu Cu1 1.0000 0.1724 0.3362 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "587151dd-dfff-4a47-ba5e-5157cc670102", "mp_id": "mp-1027134", "action_prompt": "Move the atom at index 7 towards the atom at index 10 by 2.7430 angstrom in the cif file.", "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 0.6667 0.3333 0.6585 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.3231 1.0000\n Se Se2 1.0000 0.3689 0.6311 0.6318 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": "MoveTowardsAtomAction", "problem_id": "604f5d5c-5eec-4a33-8388-da574933d56f", "mp_id": "mp-1027152", "action_prompt": "Move the atom at index 8 towards the atom at index 10 by 0.4495 angstrom in the cif file.", "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 0.3333 0.6667 0.7049 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 0.3333 0.6667 0.6107 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 0.6464 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": "MoveTowardsAtomAction", "problem_id": "32cff3c6-e378-4f5e-b90e-b21e65726813", "mp_id": "mp-1027852", "action_prompt": "Move the atom at index 5 towards the atom at index 3 by 2.7788 angstrom in the cif file.", "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 0.1638 0.8319 0.6250 1.0000\n Mg Mg3 1.0000 0.6571 0.3265 0.1250 1.0000\n Mg Mg4 1.0000 0.6642 0.3332 0.6250 1.0000\n Mg Mg5 1.0000 0.6571 0.8305 0.1250 1.0000\n Mg Mg6 1.0000 0.6642 0.3788 0.6250 1.0000\n Mg Mg7 1.0000 0.3345 0.1636 0.3707 1.0000\n Mg Mg8 1.0000 0.3345 0.1636 0.8793 1.0000\n Mg Mg9 1.0000 0.3345 0.6709 0.3707 1.0000\n Mg Mg10 1.0000 0.3345 0.6709 0.8793 1.0000\n Mg Mg11 1.0000 0.8400 0.1700 0.3749 1.0000\n Mg Mg12 1.0000 0.8400 0.1700 0.8751 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 0.1601 0.8300 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "adfc2dd9-32e8-4b0e-a216-2788525039d8", "mp_id": "mp-1027965", "action_prompt": "Move the atom at index 12 towards the atom at index 4 by 1.7320 angstrom in the cif file.", "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 0.1518 0.3259 0.1250 1.0000\n Mg Mg1 1.0000 0.1665 0.3333 0.6250 1.0000\n Mg Mg2 1.0000 0.1615 0.8307 0.6250 1.0000\n Mg Mg3 1.0000 0.6497 0.3185 0.1250 1.0000\n Mg Mg4 1.0000 0.6654 0.3367 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 0.3369 0.6705 0.8706 1.0000\n Mg Mg11 1.0000 0.8329 0.1664 0.3842 1.0000\n Mg Mg12 1.0000 0.7396 0.2612 0.7317 1.0000\n Mg Mg13 1.0000 0.8441 0.6721 0.3621 1.0000\n Mg Mg14 1.0000 0.8441 0.6721 0.8879 1.0000\n Ga Ga1 1.0000 0.1887 0.8443 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3c709da8-73e0-4e28-8cde-24773557f4a4", "mp_id": "mp-1027971", "action_prompt": "Move the atom at index 8 towards the atom at index 10 by 0.2116 angstrom in the cif file.", "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 0.1647 0.8323 0.1250 1.0000\n Mg Mg1 1.0000 0.1678 0.3339 0.6250 1.0000\n Mg Mg2 1.0000 0.1679 0.8340 0.6250 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 0.6694 0.8323 0.1250 1.0000\n Mg Mg6 1.0000 0.6658 0.8331 0.6250 1.0000\n Mg Mg7 1.0000 0.3292 0.1666 0.3677 1.0000\n Mg Mg8 1.0000 0.3292 0.1999 0.8823 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 0.8373 0.1686 0.8802 1.0000\n Mg Mg13 1.0000 0.8344 0.6672 0.3751 1.0000\n Mg Mg14 1.0000 0.8344 0.6672 0.8749 1.0000\n Zn Zn1 1.0000 0.1693 0.3347 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "25e746cc-0179-42ae-901b-702f4076b7f8", "mp_id": "mp-1028124", "action_prompt": "Move the atom at index 10 towards the atom at index 5 by 2.6916 angstrom in the cif file.", "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 0.1728 0.8364 0.1250 1.0000\n Mg Mg2 1.0000 0.1643 0.8321 0.6250 1.0000\n Mg Mg3 1.0000 0.6636 0.3272 0.1250 1.0000\n Mg Mg4 1.0000 0.6679 0.3357 0.6250 1.0000\n Mg Mg5 1.0000 0.6636 0.8364 0.1250 1.0000\n Mg Mg6 1.0000 0.6679 0.8321 0.6250 1.0000\n Mg Mg7 1.0000 0.3334 0.1666 0.3821 1.0000\n Mg Mg8 1.0000 0.3334 0.1666 0.8679 1.0000\n Mg Mg9 1.0000 0.3334 0.6667 0.3821 1.0000\n Mg Mg10 1.0000 0.4445 0.7238 0.6178 1.0000\n Mg Mg11 1.0000 0.8333 0.1666 0.3821 1.0000\n Mg Mg12 1.0000 0.8333 0.1666 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": "MoveTowardsAtomAction", "problem_id": "3d9a6e26-0b3e-442f-9239-4be98b0bc2d9", "mp_id": "mp-1028136", "action_prompt": "Move the atom at index 5 towards the atom at index 1 by 0.7680 angstrom in the cif file.", "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 0.1549 0.8275 0.1250 1.0000\n Mg Mg2 1.0000 0.1773 0.8386 0.6250 1.0000\n Mg Mg3 1.0000 0.6725 0.3451 0.1250 1.0000\n Mg Mg4 1.0000 0.6614 0.3227 0.6250 1.0000\n Mg Mg5 1.0000 0.5542 0.8275 0.1250 1.0000\n Mg Mg6 1.0000 0.6614 0.8386 0.6250 1.0000\n Mg Mg7 1.0000 0.3295 0.1705 0.3426 1.0000\n Mg Mg8 1.0000 0.3295 0.1705 0.9074 1.0000\n Mg Mg9 1.0000 0.3295 0.6590 0.3426 1.0000\n Mg Mg10 1.0000 0.3295 0.6590 0.9074 1.0000\n Mg Mg11 1.0000 0.8410 0.1705 0.3426 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": "MoveTowardsAtomAction", "problem_id": "7b1a15e4-835b-4588-8316-c019ecaf90f4", "mp_id": "mp-1028229", "action_prompt": "Move the atom at index 8 towards the atom at index 6 by 2.6395 angstrom in the cif file.", "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 0.1615 0.8308 0.6250 1.0000\n Mg Mg3 1.0000 0.6654 0.3309 0.1250 1.0000\n Mg Mg4 1.0000 0.6692 0.3385 0.6250 1.0000\n Mg Mg5 1.0000 0.6654 0.8346 0.1250 1.0000\n Mg Mg6 1.0000 0.6692 0.8308 0.6250 1.0000\n Mg Mg7 1.0000 0.3273 0.1727 0.3863 1.0000\n Mg Mg8 1.0000 0.3273 0.1727 0.8637 1.0000\n Mg Mg9 1.0000 0.3273 0.2298 0.3863 1.0000\n Mg Mg10 1.0000 0.3273 0.6546 0.8637 1.0000\n Mg Mg11 1.0000 0.8454 0.1727 0.3863 1.0000\n Mg Mg12 1.0000 0.8454 0.1727 0.8637 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": "MoveTowardsAtomAction", "problem_id": "d2f8afd2-8f99-4a12-9590-b42a50335cca", "mp_id": "mp-1028374", "action_prompt": "Move the atom at index 11 towards the atom at index 1 by 2.7915 angstrom in the cif file.", "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 0.1615 0.3307 0.6250 1.0000\n Mg Mg2 1.0000 0.1780 0.8390 0.6250 1.0000\n Mg Mg3 1.0000 0.5961 0.3037 0.1250 1.0000\n Mg Mg4 1.0000 0.6695 0.3278 0.6250 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 0.3495 0.6681 0.3828 1.0000\n Mg Mg10 1.0000 0.3495 0.6681 0.8672 1.0000\n Mg Mg11 1.0000 0.5440 0.2538 0.4675 1.0000\n Mg Mg12 1.0000 0.8746 0.1873 0.9187 1.0000\n Mg Mg13 1.0000 0.8323 0.6662 0.4019 1.0000\n Mg Mg14 1.0000 0.8323 0.6662 0.8481 1.0000\n Ni Ni1 1.0000 0.2198 0.3599 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "415119be-e68c-43e6-8275-8a42f8af7bcb", "mp_id": "mp-1028383", "action_prompt": "Move the atom at index 10 towards the atom at index 9 by 1.8327 angstrom in the cif file.", "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 0.6693 0.8335 0.1250 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 0.3301 0.1761 0.8830 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 0.7202 0.2891 0.4900 1.0000\n Mg Mg12 1.0000 0.8448 0.1724 0.8856 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 0.1646 0.3323 0.1250 1.0000\n Bi Bi1 1.0000 0.1596 0.8298 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "784377af-9953-4f86-9515-d2a8c2a79e1e", "mp_id": "mp-1028854", "action_prompt": "Move the atom at index 9 towards the atom at index 11 by 0.8538 angstrom in the cif file.", "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 0.1587 1.0000\n S S1 1.0000 0.3333 0.6667 0.4309 1.0000\n S S2 1.0000 0.3333 0.6667 0.5084 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f089bd06-53ad-4c4a-bc61-06d7658d6c0b", "mp_id": "mp-1029113", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 2.3509 angstrom in the cif file.", "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 0.6667 0.3333 0.6591 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.7022 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 0.3466 0.6534 0.0955 1.0000\n S S4 1.0000 0.3333 0.6667 0.2425 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "24571159-56f8-4cdf-8418-12c723c3c87c", "mp_id": "mp-1029368", "action_prompt": "Move the atom at index 1 towards the atom at index 7 by 2.8314 angstrom in the cif file.", "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 0.3300 0.3307 0.4766 1.0000\n Mg Mg2 1.0000 0.7131 0.0462 0.0358 1.0000\n Mg Mg3 1.0000 0.6700 0.6693 0.9766 1.0000\n Mg Mg4 1.0000 0.3300 0.9994 0.9766 1.0000\n V V1 1.0000 0.0000 0.6638 0.4821 1.0000\n V V2 1.0000 1.0000 0.3362 0.9821 1.0000\n N N1 1.0000 0.2978 0.3325 0.8943 1.0000\n N N2 1.0000 0.7022 0.0347 0.8943 1.0000\n N N3 1.0000 0.7022 0.6675 0.3943 1.0000\n N N4 1.0000 0.2978 0.9653 0.3943 1.0000\n N N5 1.0000 1.0000 0.6367 0.8481 1.0000\n N N6 1.0000 0.0000 0.3633 0.3481 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "564999d2-3a77-45e5-af4c-c1d9f29e0b69", "mp_id": "mp-1031131", "action_prompt": "Move the atom at index 5 towards the atom at index 1 by 1.9829 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 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 0.0730 0.5000 0.3387 1.0000\n Mg Mg6 1.0000 0.7736 0.5000 0.0000 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 0.2539 0.5000 0.5000 1.0000\n O O4 1.0000 0.7461 0.5000 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 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "94b0040f-6c79-4b9f-a845-1bd33734b9c7", "mp_id": "mp-1032360", "action_prompt": "Move the atom at index 13 towards the atom at index 9 by 1.7607 angstrom in the cif file.", "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 0.5000 0.0000 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 0.7302 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2698 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7302 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.0000 0.0000 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 0.7174 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.6338 0.0000 0.2196 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": "MoveTowardsAtomAction", "problem_id": "da23ebd6-9230-439d-afc6-80b7f0405b58", "mp_id": "mp-1033383", "action_prompt": "Move the atom at index 10 towards the atom at index 11 by 1.6141 angstrom in the cif file.", "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 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2616 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7384 0.0000 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 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2445 0.0000 0.0000 1.0000\n O O2 1.0000 0.7555 0.0000 0.0000 1.0000\n O O3 1.0000 0.4557 0.5000 0.5000 1.0000\n O O4 1.0000 0.7175 0.5000 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 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1199d9dc-a61a-4384-9b92-ef6a2c77351b", "mp_id": "mp-1034355", "action_prompt": "Move the atom at index 0 towards the atom at index 25 by 2.2337 angstrom in the cif file.", "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 0.2286 0.2286 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 0.2347 0.5000 0.0000 1.0000\n O O3 1.0000 0.7371 0.0000 0.0000 1.0000\n O O4 1.0000 0.7653 0.5000 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 0.5000 0.2347 0.0000 1.0000\n O O16 1.0000 0.5000 0.7653 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c8358958-bcf5-4623-93e8-6d81e764dbfa", "mp_id": "mp-1035597", "action_prompt": "Move the atom at index 6 towards the atom at index 15 by 0.4539 angstrom in the cif file.", "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 0.0000 0.7517 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2489 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7511 0.5000 1.0000\n Mg Mg7 1.0000 0.2110 0.0000 0.4248 1.0000\n Mg Mg8 1.0000 0.2489 0.5000 0.5000 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 0.2480 0.7520 0.0000 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": "MoveTowardsAtomAction", "problem_id": "0f5cb467-b126-4f65-ac83-ca31d1c50049", "mp_id": "mp-1035800", "action_prompt": "Move the atom at index 27 towards the atom at index 2 by 1.2083 angstrom in the cif file.", "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 0.2510 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.7490 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2500 0.5000 1.0000\n Mg Mg8 1.0000 0.5000 0.2510 0.5000 1.0000\n Mg Mg9 1.0000 0.0000 0.7500 0.5000 1.0000\n Mg Mg10 1.0000 0.5000 0.7490 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 0.5000 0.2470 0.0000 1.0000\n O O3 1.0000 0.0000 0.7464 0.0000 1.0000\n O O4 1.0000 0.5000 0.7530 0.0000 1.0000\n O O5 1.0000 0.2499 0.2499 0.5000 1.0000\n O O6 1.0000 0.7501 0.2499 0.5000 1.0000\n O O7 1.0000 0.2499 0.7501 0.5000 1.0000\n O O8 1.0000 0.7501 0.7501 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 0.4367 0.3733 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 0.2470 0.5000 0.0000 1.0000\n O O16 1.0000 0.7530 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c5f8fc0f-0544-418e-8663-fd943f74a98d", "mp_id": "mp-1037450", "action_prompt": "Move the atom at index 1 towards the atom at index 37 by 2.5890 angstrom in the cif file.", "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 0.3303 0.2499 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 0.0000 0.2477 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 0.5000 0.2499 1.0000\n Mg Mg14 1.0000 0.7501 0.5000 0.7501 1.0000\n Mg Mg15 1.0000 0.0000 0.2523 0.2477 1.0000\n Mg Mg16 1.0000 0.0000 0.2523 0.7523 1.0000\n Mg Mg17 1.0000 0.5000 0.2499 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 0.2498 0.0000 1.0000\n Mg Mg26 1.0000 0.7480 0.2520 0.5000 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 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2637 0.5000 1.0000\n O O3 1.0000 0.5000 0.2505 0.0000 1.0000\n O O4 1.0000 0.5000 0.2518 0.5000 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 0.0000 0.2377 1.0000\n O O18 1.0000 0.0000 0.0000 0.7623 1.0000\n O O19 1.0000 0.5000 0.0000 0.2485 1.0000\n O O20 1.0000 0.5000 0.0000 0.7515 1.0000\n O O21 1.0000 0.0000 0.5000 0.2485 1.0000\n O O22 1.0000 0.0000 0.5000 0.7515 1.0000\n O O23 1.0000 0.5000 0.5000 0.2499 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 0.0000 0.0000 1.0000\n O O28 1.0000 0.7363 0.0000 0.5000 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 0.5000 0.0000 1.0000\n O O32 1.0000 0.7482 0.5000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3cb5f927-9b77-4113-877f-c9f1db05919a", "mp_id": "mp-1038247", "action_prompt": "Move the atom at index 10 towards the atom at index 8 by 1.6817 angstrom in the cif file.", "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 0.5000 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 0.2480 0.2503 1.0000\n Mg Mg8 1.0000 0.0000 0.2480 0.7497 1.0000\n Mg Mg9 1.0000 0.0000 0.7520 0.2503 1.0000\n Mg Mg10 1.0000 0.0000 0.7520 0.7497 1.0000\n Mg Mg11 1.0000 0.3603 0.3899 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 0.5000 0.2503 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 0.5000 0.2503 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": "MoveTowardsAtomAction", "problem_id": "17599cef-763e-4081-a77b-9e00c3307e15", "mp_id": "mp-1038590", "action_prompt": "Move the atom at index 39 towards the atom at index 25 by 1.0302 angstrom in the cif file.", "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 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 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 0.7481 0.2519 0.5000 1.0000\n Mg Mg13 1.0000 0.2519 0.7481 0.5000 1.0000\n Mg Mg14 1.0000 0.7481 0.7481 0.5000 1.0000\n Mg Mg15 1.0000 0.2548 0.0000 0.2538 1.0000\n Mg Mg16 1.0000 0.7452 0.0000 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 0.7452 0.0000 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 0.5536 0.6361 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": "MoveTowardsAtomAction", "problem_id": "83503581-4722-435d-900a-6693f7ee39f6", "mp_id": "mp-1038638", "action_prompt": "Move the atom at index 37 towards the atom at index 44 by 0.4850 angstrom in the cif file.", "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 0.2481 0.5000 1.0000\n Mg Mg12 1.0000 0.2481 0.7519 0.5000 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 0.5000 0.2575 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 0.5000 0.7425 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 0.5000 0.2544 1.0000\n O O3 1.0000 0.5000 0.0000 0.2544 1.0000\n O O4 1.0000 0.5000 0.5000 0.2663 1.0000\n O O5 1.0000 0.0000 0.0000 0.7336 1.0000\n O O6 1.0000 0.0398 0.4605 0.7465 1.0000\n O O7 1.0000 0.5000 0.0000 0.7456 1.0000\n O O8 1.0000 0.5000 0.5000 0.7337 1.0000\n O O9 1.0000 0.2508 0.2508 0.2490 1.0000\n O O10 1.0000 0.2508 0.7492 0.2490 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 0.2508 0.7510 1.0000\n O O14 1.0000 0.2508 0.7492 0.7510 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 0.2519 0.5000 1.0000\n O O22 1.0000 0.0000 0.7481 0.5000 1.0000\n O O23 1.0000 0.5000 0.2498 0.5000 1.0000\n O O24 1.0000 0.5000 0.7502 0.5000 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": "MoveTowardsAtomAction", "problem_id": "44574b01-ab93-445f-9ed4-6ac4505e2048", "mp_id": "mp-1039951", "action_prompt": "Move the atom at index 24 towards the atom at index 50 by 1.9905 angstrom in the cif file.", "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 0.5000 0.2513 0.2515 1.0000\n Mg Mg12 1.0000 0.5000 0.2513 0.7485 1.0000\n Mg Mg13 1.0000 0.5000 0.7487 0.2515 1.0000\n Mg Mg14 1.0000 0.5000 0.7487 0.7485 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 0.2513 0.5000 0.2515 1.0000\n Mg Mg18 1.0000 0.2513 0.5000 0.7485 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 0.7487 0.5000 0.2515 1.0000\n Mg Mg22 1.0000 0.7487 0.5000 0.7485 1.0000\n Mg Mg23 1.0000 0.1213 0.3860 0.1303 1.0000\n Mg Mg24 1.0000 0.2540 0.2540 0.5000 1.0000\n Mg Mg25 1.0000 0.2578 0.7422 0.0000 1.0000\n Mg Mg26 1.0000 0.2540 0.7460 0.5000 1.0000\n Mg Mg27 1.0000 0.7422 0.2578 0.0000 1.0000\n Mg Mg28 1.0000 0.7460 0.2540 0.5000 1.0000\n Mg Mg29 1.0000 0.7422 0.7422 0.0000 1.0000\n Mg Mg30 1.0000 0.7460 0.7460 0.5000 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 0.2559 0.5000 0.5000 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 0.7441 0.5000 0.5000 1.0000\n O O9 1.0000 0.2491 0.2491 0.2497 1.0000\n O O10 1.0000 0.2491 0.2491 0.7503 1.0000\n O O11 1.0000 0.2491 0.7509 0.2497 1.0000\n O O12 1.0000 0.2491 0.7509 0.7503 1.0000\n O O13 1.0000 0.7509 0.2491 0.2497 1.0000\n O O14 1.0000 0.7509 0.2491 0.7503 1.0000\n O O15 1.0000 0.7509 0.7509 0.2497 1.0000\n O O16 1.0000 0.7509 0.7509 0.7503 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 0.5000 0.5000 0.2483 1.0000\n O O24 1.0000 0.5000 0.5000 0.7517 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": "MoveTowardsAtomAction", "problem_id": "ffd49cab-a218-4aaf-a585-4382977d814d", "mp_id": "mp-1040370", "action_prompt": "Move the atom at index 57 towards the atom at index 34 by 1.8504 angstrom in the cif file.", "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 0.0000 0.2574 0.2465 1.0000\n Mg Mg8 1.0000 0.0000 0.2574 0.7535 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 0.2510 0.5000 0.2494 1.0000\n Mg Mg18 1.0000 0.2510 0.5000 0.7506 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 0.7490 0.5000 0.2494 1.0000\n Mg Mg22 1.0000 0.7490 0.5000 0.7506 1.0000\n Mg Mg23 1.0000 0.2509 0.2509 0.0000 1.0000\n Mg Mg24 1.0000 0.2553 0.2553 0.5000 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 0.7447 0.2553 0.5000 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 0.2705 0.0000 0.5000 1.0000\n O O3 1.0000 0.2513 0.5000 0.0000 1.0000\n O O4 1.0000 0.2540 0.5000 0.5000 1.0000\n O O5 1.0000 0.7429 0.0000 0.0000 1.0000\n O O6 1.0000 0.7295 0.0000 0.5000 1.0000\n O O7 1.0000 0.7487 0.5000 0.0000 1.0000\n O O8 1.0000 0.7460 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2501 1.0000\n O O10 1.0000 0.2495 0.2495 0.7499 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 0.7505 0.2495 0.2501 1.0000\n O O14 1.0000 0.7505 0.2495 0.7499 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 0.0000 0.0000 0.2327 1.0000\n O O18 1.0000 0.0000 0.0000 0.7673 1.0000\n O O19 1.0000 0.0000 0.5000 0.2463 1.0000\n O O20 1.0000 0.0000 0.5000 0.7537 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 0.0892 0.3519 0.3226 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": "MoveTowardsAtomAction", "problem_id": "7436c7d4-5fa3-45cc-87f8-2f75d1e096fe", "mp_id": "mp-1041045", "action_prompt": "Move the atom at index 50 towards the atom at index 45 by 2.6592 angstrom in the cif file.", "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 0.3534 0.8090 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 0.8679 0.0705 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 0.2607 0.5734 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 0.5076 0.7368 0.6488 1.0000\n O O32 1.0000 0.8428 0.3955 0.6441 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d2edbfa8-8ef0-4f91-801b-444202a55f4d", "mp_id": "mp-1041056", "action_prompt": "Move the atom at index 18 towards the atom at index 1 by 0.5859 angstrom in the cif file.", "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 0.1191 0.1559 0.0469 1.0000\n Mg Mg2 1.0000 0.8809 0.8441 0.9531 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 0.2537 0.8172 0.1094 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 0.3529 0.9024 0.8633 1.0000\n Te Te6 1.0000 0.3529 0.5976 0.3633 1.0000\n Te Te7 1.0000 0.6703 0.4462 0.6681 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": "MoveTowardsAtomAction", "problem_id": "a0c9fa07-b8d9-4375-8baa-cd356e5d6b8b", "mp_id": "mp-1041213", "action_prompt": "Move the atom at index 25 towards the atom at index 30 by 1.6118 angstrom in the cif file.", "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 0.3011 0.1256 0.6966 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 0.1305 0.8045 0.0289 1.0000\n W W4 1.0000 0.5000 0.0000 0.0000 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 0.0731 0.0418 0.1116 1.0000\n O O4 1.0000 0.3627 0.1544 0.1216 1.0000\n O O5 1.0000 0.7899 0.0014 0.6418 1.0000\n O O6 1.0000 0.4269 0.0418 0.6116 1.0000\n O O7 1.0000 0.2899 0.9986 0.8582 1.0000\n O O8 1.0000 0.9269 0.9582 0.8884 1.0000\n O O9 1.0000 0.6373 0.8456 0.8784 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 0.8027 0.6896 0.6428 1.0000\n O O13 1.0000 0.1611 0.6105 0.9213 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 0.3522 0.6836 0.1493 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 0.3831 0.3104 0.7062 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 0.1373 0.1544 0.6216 1.0000\n O O28 1.0000 0.3389 0.6105 0.4213 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a6f0e22c-efd4-4775-99e9-42266433552e", "mp_id": "mp-1042028", "action_prompt": "Move the atom at index 13 towards the atom at index 9 by 2.8289 angstrom in the cif file.", "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 0.5000 0.0000 0.0000 1.0000\n Mn Mn4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7135 0.2120 0.9985 1.0000\n O O2 1.0000 0.7070 0.2437 0.4633 1.0000\n O O3 1.0000 0.7135 0.7151 0.5015 1.0000\n O O4 1.0000 0.2804 0.2437 0.0367 1.0000\n O O5 1.0000 0.7196 0.7563 0.9633 1.0000\n O O6 1.0000 0.2930 0.7563 0.5367 1.0000\n O O7 1.0000 0.2865 0.2849 0.4985 1.0000\n O O8 1.0000 0.2817 0.3570 0.0294 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "da7390db-f313-4181-a55c-7a75eb51de5c", "mp_id": "mp-1042158", "action_prompt": "Move the atom at index 12 towards the atom at index 6 by 2.0966 angstrom in the cif file.", "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 0.9664 0.5000 0.5000 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 0.6185 0.2923 0.1963 1.0000\n O O2 1.0000 0.3561 0.5000 0.8535 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 0.6920 0.5000 0.6612 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 0.1647 0.7432 0.6465 1.0000\n O O11 1.0000 0.8353 0.7568 0.1465 1.0000\n O O12 1.0000 0.8353 0.2432 0.8535 1.0000\n O O13 1.0000 0.8353 0.2432 0.1465 1.0000\n O O14 1.0000 0.8353 0.7568 0.8535 1.0000\n O O15 1.0000 0.1647 0.7432 0.3535 1.0000\n O O16 1.0000 0.1647 0.2568 0.6465 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f361156f-e042-473e-917d-a88b1b22e0f5", "mp_id": "mp-1042205", "action_prompt": "Move the atom at index 6 towards the atom at index 17 by 2.6283 angstrom in the cif file.", "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 0.0000 0.5000 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 0.4789 0.6705 0.0775 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 0.6734 0.6090 1.0000\n O O4 1.0000 0.3590 0.3266 0.3910 1.0000\n O O5 1.0000 0.0873 0.8040 0.3612 1.0000\n O O6 1.0000 0.0873 0.1960 0.6388 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 0.1410 0.6410 1.0000\n O O12 1.0000 0.6252 0.8590 0.3590 1.0000\n O O13 1.0000 0.1198 0.8266 0.8469 1.0000\n O O14 1.0000 0.8876 0.6921 0.6540 1.0000\n O O15 1.0000 0.1198 0.1734 0.1531 1.0000\n O O16 1.0000 0.8876 0.3079 0.3460 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9f030037-b601-4079-8c5c-b9b6dacaafce", "mp_id": "mp-1042378", "action_prompt": "Move the atom at index 9 towards the atom at index 22 by 1.5739 angstrom in the cif file.", "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 0.1743 0.7885 1.0000\n Bi Bi3 1.0000 0.5713 0.3257 0.7885 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 0.4416 0.8570 0.4802 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 0.3007 0.7022 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": "MoveTowardsAtomAction", "problem_id": "f30659c6-e2a0-4abb-a4bd-0f83f25b49fc", "mp_id": "mp-1042415", "action_prompt": "Move the atom at index 23 towards the atom at index 2 by 1.4935 angstrom in the cif file.", "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 0.0362 0.6346 0.0737 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 0.4640 0.3812 0.0742 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 0.4703 0.6488 0.2414 1.0000\n Bi Bi15 1.0000 0.5297 0.8512 0.7414 1.0000\n Bi Bi16 1.0000 0.7658 0.4132 0.2181 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 0.2750 0.4951 0.9719 1.0000\n O O4 1.0000 0.2628 0.7733 0.1645 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 0.6164 0.3095 0.1834 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 0.7250 0.5049 0.0281 1.0000\n O O17 1.0000 0.1164 0.1905 0.1834 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 0.2131 0.2549 0.0182 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": "MoveTowardsAtomAction", "problem_id": "a8899af7-4e79-4c9e-ad2c-dfda218bde7b", "mp_id": "mp-1042656", "action_prompt": "Move the atom at index 8 towards the atom at index 4 by 0.4867 angstrom in the cif file.", "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 0.3447 0.5000 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 0.1694 0.7596 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 0.3328 0.0586 0.4098 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": "MoveTowardsAtomAction", "problem_id": "844b6b98-372d-4dc4-a757-af5d913d1df6", "mp_id": "mp-1042677", "action_prompt": "Move the atom at index 26 towards the atom at index 6 by 1.5188 angstrom in the cif file.", "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 0.0425 0.2095 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 0.2186 0.6531 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 0.1471 0.3446 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 0.3396 0.2424 0.9824 1.0000\n O O11 1.0000 0.4882 0.7801 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 0.2187 0.1778 0.2791 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 0.7664 0.2119 0.0139 1.0000\n O O24 1.0000 0.8648 0.9679 0.3538 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3891874b-b159-4748-a485-3baa16e058e3", "mp_id": "mp-1042685", "action_prompt": "Move the atom at index 59 towards the atom at index 14 by 0.3639 angstrom in the cif file.", "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 0.5034 0.2972 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 0.6301 0.0754 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 0.9935 0.2528 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 0.7047 0.2093 0.0411 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": "MoveTowardsAtomAction", "problem_id": "bf2bd251-7681-4fcf-b787-8d875f6d4276", "mp_id": "mp-1042896", "action_prompt": "Move the atom at index 6 towards the atom at index 4 by 2.9055 angstrom in the cif file.", "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 0.2187 0.3758 0.7497 1.0000\n Ge Ge2 1.0000 0.6242 0.7813 0.7503 1.0000\n Ge Ge3 1.0000 0.7813 0.6242 0.2503 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 0.2212 0.6761 0.6537 1.0000\n O O2 1.0000 0.6673 0.6115 0.0112 1.0000\n O O3 1.0000 0.6115 0.6673 0.5112 1.0000\n O O4 1.0000 0.3327 0.3885 0.9888 1.0000\n O O5 1.0000 0.5953 0.0930 0.1836 1.0000\n O O6 1.0000 0.9070 0.4047 0.3164 1.0000\n O O7 1.0000 0.4047 0.9070 0.8164 1.0000\n O O8 1.0000 0.0930 0.5953 0.6836 1.0000\n O O9 1.0000 0.0559 0.1775 0.8608 1.0000\n O O10 1.0000 0.8225 0.9441 0.6392 1.0000\n O O11 1.0000 0.9441 0.8225 0.1392 1.0000\n O O12 1.0000 0.1775 0.0559 0.3608 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0c6811e6-ad1f-46fd-a68c-6b18df9166be", "mp_id": "mp-1043828", "action_prompt": "Move the atom at index 26 towards the atom at index 4 by 0.1096 angstrom in the cif file.", "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 0.0691 0.2353 0.9062 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 0.2353 0.9062 0.0691 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 0.0933 0.9175 0.7432 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 0.9062 0.0691 0.2353 1.0000\n O O15 1.0000 0.4046 0.7263 0.5639 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 0.7432 0.0933 0.9175 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 0.9175 0.7432 0.0933 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": "MoveTowardsAtomAction", "problem_id": "9dbaeb3d-a6d5-4e8a-8d6c-899769e1566c", "mp_id": "mp-1044049", "action_prompt": "Move the atom at index 29 towards the atom at index 25 by 2.9010 angstrom in the cif file.", "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 0.1272 0.2235 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 0.1251 0.2171 1.0000\n O O10 1.0000 0.9356 0.8749 0.2829 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 0.2958 0.3243 0.6018 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 0.9150 0.0380 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 0.0850 0.9620 1.0000\n O O28 1.0000 0.6602 0.9150 0.5380 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "36fc14e0-a6a4-4f16-ad1b-8e81d34d5f81", "mp_id": "mp-1044636", "action_prompt": "Move the atom at index 31 towards the atom at index 15 by 0.6067 angstrom in the cif file.", "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 0.3339 0.3623 0.7442 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 0.6860 0.0020 0.6188 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 0.1346 0.9995 0.7283 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 0.3214 0.3897 0.1473 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": "MoveTowardsAtomAction", "problem_id": "ba0d48e8-ab20-4211-b03b-2dc8a4c54ff9", "mp_id": "mp-1045786", "action_prompt": "Move the atom at index 16 towards the atom at index 11 by 0.6850 angstrom in the cif file.", "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 0.2508 0.7312 0.9791 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 0.4757 0.2680 0.6158 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": "MoveTowardsAtomAction", "problem_id": "c4efa17b-2338-4ff6-bd03-261814b0705a", "mp_id": "mp-1045992", "action_prompt": "Move the atom at index 10 towards the atom at index 4 by 0.8672 angstrom in the cif file.", "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 0.5557 0.5515 0.6878 1.0000\n Cu Cu3 1.0000 0.4443 0.4485 0.3122 1.0000\n Cu Cu4 1.0000 0.8865 0.2721 0.8948 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 0.8745 0.4464 0.6526 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 0.1174 0.6904 0.6357 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": "MoveTowardsAtomAction", "problem_id": "d5886ec8-d65f-4511-a0cb-87e0c2b1026e", "mp_id": "mp-1046286", "action_prompt": "Move the atom at index 19 towards the atom at index 11 by 0.4039 angstrom in the cif file.", "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 0.2278 0.9229 0.1452 1.0000\n O O3 1.0000 0.9438 0.1874 0.6738 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 0.6904 0.4254 0.1534 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 0.2332 0.1565 0.7372 1.0000\n O O11 1.0000 0.4698 0.1531 0.0802 1.0000\n O O12 1.0000 0.8469 0.5302 0.9198 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 0.1223 0.2443 0.2720 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2472aede-cb9f-433b-94b2-884e94873867", "mp_id": "mp-1047007", "action_prompt": "Move the atom at index 13 towards the atom at index 0 by 1.1008 angstrom in the cif file.", "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 0.3591 0.6091 0.7500 1.0000\n Ca Ca2 1.0000 0.6409 0.3909 0.2500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sn Sn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7945 0.3012 0.0067 1.0000\n O O2 1.0000 0.2118 0.2488 0.9629 1.0000\n O O3 1.0000 0.7859 0.2488 0.5371 1.0000\n O O4 1.0000 0.2055 0.2122 0.5067 1.0000\n O O5 1.0000 0.2141 0.7512 0.4629 1.0000\n O O6 1.0000 0.7882 0.7512 0.0371 1.0000\n O O7 1.0000 0.7945 0.7878 0.4933 1.0000\n O O8 1.0000 0.2811 0.6546 0.8735 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ddac189b-a239-4c29-8fb9-e141d6dac286", "mp_id": "mp-1047085", "action_prompt": "Move the atom at index 4 towards the atom at index 23 by 1.4833 angstrom in the cif file.", "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 0.5841 0.5854 0.9021 1.0000\n Mn Mn2 1.0000 0.9168 0.9189 0.9869 1.0000\n Mn Mn3 1.0000 0.0832 0.0701 0.0021 1.0000\n Mn Mn4 1.0000 0.4320 0.4189 0.0021 1.0000\n Ga Ga1 1.0000 0.6809 0.7915 0.9724 1.0000\n Ga Ga2 1.0000 0.3191 0.2915 0.1107 1.0000\n O O1 1.0000 0.1725 0.1705 0.4971 1.0000\n O O2 1.0000 0.6416 0.1514 0.2930 1.0000\n O O3 1.0000 0.1734 0.6705 0.9980 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 0.8590 0.8002 0.0185 1.0000\n O O12 1.0000 0.2817 0.3002 0.9412 1.0000\n O O13 1.0000 0.6659 0.1590 0.9970 1.0000\n O O14 1.0000 0.6620 0.6590 0.4931 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "676377f2-67b9-471a-a49b-cd38b8934deb", "mp_id": "mp-1047504", "action_prompt": "Move the atom at index 9 towards the atom at index 5 by 1.1222 angstrom in the cif file.", "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 0.4352 0.6398 0.9977 1.0000\n Zn Zn2 1.0000 0.7481 0.4928 0.3209 1.0000\n Te Te1 1.0000 0.4998 0.1011 0.6119 1.0000\n W W1 1.0000 0.0102 0.0107 0.9502 1.0000\n O O1 1.0000 0.7707 0.9399 0.1184 1.0000\n O O2 1.0000 0.1610 0.9645 0.6835 1.0000\n O O3 1.0000 0.2007 0.8282 0.0033 1.0000\n O O4 1.0000 0.2107 0.3555 0.0882 1.0000\n O O5 1.0000 0.5810 0.4613 0.7648 1.0000\n O O6 1.0000 0.6361 0.1756 0.7631 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "914b13e8-72d7-4406-97f7-9b0423557f12", "mp_id": "mp-1047641", "action_prompt": "Move the atom at index 0 towards the atom at index 8 by 1.9994 angstrom in the cif file.", "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 0.4150 0.5850 0.8198 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 0.7703 0.2297 0.3864 1.0000\n O O2 1.0000 0.2297 0.7703 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 0.9633 0.0367 0.7500 1.0000\n O O7 1.0000 0.5000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "dfb1cff1-d80a-43d4-94e1-33ed8ce72f76", "mp_id": "mp-1047798", "action_prompt": "Move the atom at index 34 towards the atom at index 37 by 2.0936 angstrom in the cif file.", "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 0.5452 0.6272 0.1142 1.0000\n Cu Cu7 1.0000 0.3398 0.7842 0.6205 1.0000\n Cu Cu8 1.0000 0.4548 0.3728 0.8858 1.0000\n Mo Mo1 1.0000 0.5502 0.8951 0.8572 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 0.7454 0.9591 0.8757 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 0.6264 0.3146 0.7852 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 0.6198 0.7102 0.5885 1.0000\n O O20 1.0000 0.6218 0.2070 0.5444 1.0000\n O O21 1.0000 0.4982 0.3503 0.0851 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 0.5740 0.9103 0.0914 1.0000\n O O25 1.0000 0.1218 0.7930 0.9556 1.0000\n O O26 1.0000 0.2387 0.4160 0.8885 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 0.4260 0.0897 0.9086 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": "MoveTowardsAtomAction", "problem_id": "f3da8c90-14f0-43e8-9145-bf7d8fb13948", "mp_id": "mp-1048141", "action_prompt": "Move the atom at index 6 towards the atom at index 14 by 1.0148 angstrom in the cif file.", "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 0.6667 0.3333 0.5028 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 0.3333 0.6667 0.3811 1.0000\n Cu Cu1 1.0000 0.8227 0.1773 0.1911 1.0000\n Cu Cu2 1.0000 0.6453 0.8227 0.6911 1.0000\n Cu Cu3 1.0000 0.1786 0.3572 0.5888 1.0000\n Cu Cu4 1.0000 0.8227 0.6453 0.1911 1.0000\n Cu Cu5 1.0000 0.3547 0.1773 0.1911 1.0000\n Cu Cu6 1.0000 0.1773 0.8227 0.6911 1.0000\n Cu Cu7 1.0000 0.0000 0.0000 0.4409 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 0.1798 0.3596 0.4943 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 0.0000 0.0000 0.7470 1.0000\n O O8 1.0000 0.0000 0.0000 0.2470 1.0000\n O O9 1.0000 0.4850 0.5150 0.2688 1.0000\n O O10 1.0000 0.9700 0.4850 0.7688 1.0000\n O O11 1.0000 0.5150 0.0300 0.7688 1.0000\n O O12 1.0000 0.4850 0.9700 0.2688 1.0000\n O O13 1.0000 0.5150 0.4850 0.7688 1.0000\n O O14 1.0000 0.0300 0.5150 0.2688 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "807af415-bb82-466f-acee-1a4ef2baf546", "mp_id": "mp-1048241", "action_prompt": "Move the atom at index 3 towards the atom at index 5 by 1.0391 angstrom in the cif file.", "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 0.1357 0.2053 0.2074 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 0.2975 0.6704 0.1680 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 0.7033 0.8303 0.3321 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": "MoveTowardsAtomAction", "problem_id": "430fd557-6d50-44d8-84a1-113d9342bf98", "mp_id": "mp-1048742", "action_prompt": "Move the atom at index 8 towards the atom at index 10 by 1.1021 angstrom in the cif file.", "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 0.8523 0.8355 0.9651 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 0.3704 0.3355 0.9832 1.0000\n Y Y1 1.0000 0.5000 0.4719 0.9719 1.0000\n Y Y2 1.0000 0.0000 0.9719 0.9719 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 0.8770 0.3469 0.4699 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 0.4229 0.8928 0.4699 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 0.7022 0.6712 0.4924 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 0.1774 0.1464 0.4477 1.0000\n O O8 1.0000 0.8226 0.2703 0.9690 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 0.3614 0.7898 0.4772 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 0.8127 0.2898 0.4284 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1ac55ac4-d47d-41bc-8ace-f3f421201aca", "mp_id": "mp-1048819", "action_prompt": "Move the atom at index 23 towards the atom at index 24 by 1.7119 angstrom in the cif file.", "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 0.5000 0.5000 0.0000 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 0.6667 0.3333 0.1799 1.0000\n Ti Ti9 1.0000 0.3333 0.6667 0.8201 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 0.0000 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.4593 1.0000\n Al Al2 1.0000 0.0000 0.0000 0.1246 1.0000\n Al Al3 1.0000 0.6667 0.3333 0.5407 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.8754 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 0.6667 0.3333 0.9352 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 0.6661 0.8330 0.9153 1.0000\n O O7 1.0000 0.8300 0.1700 0.5801 1.0000\n O O8 1.0000 0.4603 0.5397 0.3700 1.0000\n O O9 1.0000 0.1670 0.8330 0.9153 1.0000\n O O10 1.0000 0.8300 0.6599 0.5801 1.0000\n O O11 1.0000 0.5195 0.0389 0.2600 1.0000\n O O12 1.0000 0.1670 0.3339 0.9153 1.0000\n O O13 1.0000 0.6599 0.8300 0.4199 1.0000\n O O14 1.0000 0.3339 0.1670 0.0847 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 0.3333 0.6667 0.0649 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 0.8330 0.1670 0.0847 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 0.8330 0.6661 0.0847 1.0000\n O O24 1.0000 0.4805 0.9611 0.7400 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "286cfde3-12d7-47f6-8ece-32c125584e86", "mp_id": "mp-10543", "action_prompt": "Move the atom at index 14 towards the atom at index 12 by 2.1211 angstrom in the cif file.", "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 0.9934 0.6677 0.9125 1.0000\n O O2 1.0000 0.5066 0.3323 0.9125 1.0000\n O O3 1.0000 0.5697 0.2920 0.2961 1.0000\n O O4 1.0000 0.9303 0.7080 0.2961 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 0.1744 0.4811 0.3317 1.0000\n O O8 1.0000 0.4934 0.6677 0.0875 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8d1e0bbe-7787-47ff-95e4-3d2dd49e3ff3", "mp_id": "mp-1073454", "action_prompt": "Move the atom at index 15 towards the atom at index 0 by 1.1165 angstrom in the cif file.", "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 0.7878 0.8816 0.6305 1.0000\n Mg Mg2 1.0000 0.1242 0.6965 0.1211 1.0000\n Mg Mg3 1.0000 0.7249 0.2065 0.4002 1.0000\n Mg Mg4 1.0000 0.3666 0.3953 0.8669 1.0000\n Mg Mg5 1.0000 0.2122 0.1184 0.3695 1.0000\n Mg Mg6 1.0000 0.8758 0.3035 0.8789 1.0000\n Mg Mg7 1.0000 0.2751 0.7935 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 0.5534 0.0099 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 0.0931 0.1652 0.6464 1.0000\n Si Si8 1.0000 0.5229 0.9658 0.2525 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 0.5877 0.5020 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": "MoveTowardsAtomAction", "problem_id": "1ee613ed-0445-453c-8371-9ee5a5bc8105", "mp_id": "mp-1073857", "action_prompt": "Move the atom at index 8 towards the atom at index 9 by 0.1857 angstrom in the cif file.", "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 0.1981 0.8034 0.0788 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 0.8434 0.1302 0.9798 1.0000\n Si Si4 1.0000 0.4567 0.3487 0.0387 1.0000\n Si Si5 1.0000 0.5047 0.4635 0.4111 1.0000\n Si Si6 1.0000 0.8129 0.8456 0.5860 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "944fcff2-8240-46af-84e2-9d418a4ae427", "mp_id": "mp-1074382", "action_prompt": "Move the atom at index 9 towards the atom at index 3 by 2.4927 angstrom in the cif file.", "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 0.7726 0.6342 0.5310 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 0.5598 0.8513 0.9918 1.0000\n Si Si1 1.0000 0.5349 0.1722 0.3618 1.0000\n Si Si2 1.0000 0.4595 0.3943 0.6283 1.0000\n Si Si3 1.0000 0.2430 0.9817 0.7693 1.0000\n Si Si4 1.0000 0.7838 0.6728 0.1818 1.0000\n Si Si5 1.0000 0.2841 0.3987 0.4101 1.0000\n Si Si6 1.0000 0.8593 0.0340 0.8117 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "71fdb453-04ec-452f-b791-676e5e298acb", "mp_id": "mp-1075115", "action_prompt": "Move the atom at index 2 towards the atom at index 4 by 0.5766 angstrom in the cif file.", "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 0.6795 0.0911 0.2394 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 0.9068 0.3452 0.1048 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": "MoveTowardsAtomAction", "problem_id": "2c9b8402-31f5-4c1a-a4c2-05b0f6bedd53", "mp_id": "mp-1076171", "action_prompt": "Move the atom at index 4 towards the atom at index 20 by 0.2026 angstrom in the cif file.", "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 0.2483 0.2487 0.2514 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 0.2483 0.7514 0.7487 1.0000\n La La5 1.0000 0.7512 0.7321 0.2695 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 0.9986 0.0003 0.9997 1.0000\n Co Co2 1.0000 0.9993 0.0004 0.5004 1.0000\n Co Co3 1.0000 0.9980 0.4994 0.9994 1.0000\n Co Co4 1.0000 0.9986 0.4997 0.5003 1.0000\n Co Co5 1.0000 0.5007 0.0004 0.0000 1.0000\n Co Co6 1.0000 0.5018 0.0008 0.5008 1.0000\n Co Co7 1.0000 0.5007 0.5000 0.5004 1.0000\n Cu Cu1 1.0000 0.5005 0.4997 0.9997 1.0000\n O O1 1.0000 0.2496 0.9999 0.9999 1.0000\n O O2 1.0000 0.2452 0.9998 0.4998 1.0000\n O O3 1.0000 0.2445 0.4993 0.9993 1.0000\n O O4 1.0000 0.2496 0.4999 0.4999 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 0.9968 0.7547 0.9972 1.0000\n O O12 1.0000 0.9969 0.7501 0.5031 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 0.5040 0.7526 0.9964 1.0000\n O O16 1.0000 0.5035 0.7473 0.5009 1.0000\n O O17 1.0000 0.9969 0.0031 0.2501 1.0000\n O O18 1.0000 0.9939 0.0001 0.7499 1.0000\n O O19 1.0000 0.9968 0.4972 0.2547 1.0000\n O O20 1.0000 0.9953 0.4997 0.7451 1.0000\n O O21 1.0000 0.5035 0.0009 0.2473 1.0000\n O O22 1.0000 0.5036 0.0017 0.7532 1.0000\n O O23 1.0000 0.5040 0.4964 0.2526 1.0000\n O O24 1.0000 0.5069 0.5000 0.7474 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "304e13f1-0a98-4544-8586-97b52f2d6b48", "mp_id": "mp-1076264", "action_prompt": "Move the atom at index 8 towards the atom at index 15 by 0.4977 angstrom in the cif file.", "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 0.5027 0.4552 0.0448 1.0000\n Co Co2 1.0000 0.9970 0.5000 0.5000 1.0000\n Co Co3 1.0000 0.5023 0.5000 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": "MoveTowardsAtomAction", "problem_id": "0e6780b1-c4b3-46bd-9b4d-44642468db51", "mp_id": "mp-1080179", "action_prompt": "Move the atom at index 8 towards the atom at index 6 by 1.2535 angstrom in the cif file.", "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 0.0000 0.3615 0.7711 1.0000\n Bi Bi4 1.0000 0.5000 0.0000 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "988c17c1-e2d8-46d6-9ee7-9d9d53d3ffff", "mp_id": "mp-1080349", "action_prompt": "Move the atom at index 13 towards the atom at index 8 by 2.0176 angstrom in the cif file.", "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 0.2787 0.2787 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 0.5258 0.8786 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 0.4881 0.6540 0.1096 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": "MoveTowardsAtomAction", "problem_id": "07345c5a-1e9e-414f-87cb-269446aa7cd7", "mp_id": "mp-1080354", "action_prompt": "Move the atom at index 13 towards the atom at index 14 by 0.8406 angstrom in the cif file.", "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 0.4397 0.3177 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 0.6823 0.5603 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 0.6776 0.2175 0.4351 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": "MoveTowardsAtomAction", "problem_id": "a1c5074b-7bec-4e6c-92c8-e41c5aa8cf5a", "mp_id": "mp-1080713", "action_prompt": "Move the atom at index 3 towards the atom at index 6 by 2.7140 angstrom in the cif file.", "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 0.6042 0.3993 0.2518 1.0000\n Ni Ni1 1.0000 0.8791 0.3791 0.0000 1.0000\n Ni Ni2 1.0000 0.1209 0.6209 0.0000 1.0000\n Ni Ni3 1.0000 0.3791 0.1209 0.0000 1.0000\n Ni Ni4 1.0000 0.6209 0.8791 0.0000 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": "MoveTowardsAtomAction", "problem_id": "c89d6b22-567e-4c01-a000-96eb4c1d2218", "mp_id": "mp-1094804", "action_prompt": "Move the atom at index 2 towards the atom at index 10 by 0.9984 angstrom in the cif file.", "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 0.4424 0.7500 1.0000\n Mg Mg3 1.0000 0.0000 0.6081 0.3642 1.0000\n Mg Mg4 1.0000 0.5000 0.9424 0.7500 1.0000\n Cd Cd1 1.0000 0.5000 0.3918 0.2500 1.0000\n Cd Cd2 1.0000 0.0000 0.2210 0.2500 1.0000\n Cd Cd3 1.0000 0.5000 0.2790 0.7500 1.0000\n Cd Cd4 1.0000 0.0000 0.1082 0.7500 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": "MoveTowardsAtomAction", "problem_id": "6df08389-d4a0-47d3-a1d0-4abe41c3ba42", "mp_id": "mp-1095083", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 1.8713 angstrom in the cif file.", "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 0.6794 0.1794 0.5000 1.0000\n Sm Sm2 1.0000 0.5004 0.8565 0.1994 1.0000\n Sm Sm3 1.0000 0.1794 0.3206 0.5000 1.0000\n Sm Sm4 1.0000 0.8206 0.6794 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 0.1196 0.6196 0.0000 1.0000\n Ge Ge2 1.0000 0.8804 0.3804 0.0000 1.0000\n Ge Ge3 1.0000 0.6196 0.8804 0.0000 1.0000\n Ge Ge4 1.0000 0.3804 0.1196 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c083d764-29d4-42dd-aed7-026dc4ff2739", "mp_id": "mp-1095476", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 2.5969 angstrom in the cif file.", "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 0.7500 0.9843 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 0.7500 0.3162 0.5860 1.0000\n Sn Sn2 1.0000 0.5646 0.8093 0.6071 1.0000\n Sn Sn3 1.0000 0.2500 0.6838 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": "MoveTowardsAtomAction", "problem_id": "370c8a01-9033-43ac-90c3-7ac6cd329742", "mp_id": "mp-1095575", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 2.2186 angstrom in the cif file.", "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 0.4844 0.6714 0.8130 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 0.7976 0.5000 0.2976 1.0000\n Sn Sn4 1.0000 0.4407 0.6448 0.7959 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3ae88db7-bd73-400b-8ccc-7eb119a05607", "mp_id": "mp-1095585", "action_prompt": "Move the atom at index 8 towards the atom at index 7 by 2.3304 angstrom in the cif file.", "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 0.0000 0.0000 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 0.5000 0.0000 0.1151 1.0000\n Ga Ga4 1.0000 0.0000 0.5000 0.1151 1.0000\n Ga Ga5 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga7 1.0000 0.1187 0.5000 0.5473 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": "MoveTowardsAtomAction", "problem_id": "bcb9109c-bc50-4a29-9aa4-877f68794716", "mp_id": "mp-1095643", "action_prompt": "Move the atom at index 10 towards the atom at index 8 by 0.1742 angstrom in the cif file.", "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 0.3333 0.6667 0.4410 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.5590 1.0000\n Nb Nb3 1.0000 0.6667 0.3333 0.9410 1.0000\n Nb Nb4 1.0000 0.3333 0.6667 0.0590 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr3 1.0000 0.8304 0.1696 0.2500 1.0000\n Cr Cr4 1.0000 0.8304 0.6608 0.2500 1.0000\n Cr Cr5 1.0000 0.3392 0.1696 0.2500 1.0000\n Cr Cr6 1.0000 0.1696 0.8304 0.7500 1.0000\n Cr Cr7 1.0000 0.1765 0.3323 0.7296 1.0000\n Cr Cr8 1.0000 0.6608 0.8304 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c4db2c99-7a18-47fa-90d8-c2fd82dabf0f", "mp_id": "mp-1095675", "action_prompt": "Move the atom at index 3 towards the atom at index 1 by 1.0637 angstrom in the cif file.", "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 0.2500 0.3540 1.0000\n Ce Ce3 1.0000 0.2626 0.7500 0.1460 1.0000\n Ce Ce4 1.0000 0.3328 0.6592 0.5930 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": "MoveTowardsAtomAction", "problem_id": "72324128-2427-416f-aeb6-73e0fbace96e", "mp_id": "mp-1095677", "action_prompt": "Move the atom at index 9 towards the atom at index 7 by 0.3674 angstrom in the cif file.", "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 0.3598 0.3598 0.5695 1.0000\n Sb Sb2 1.0000 0.6402 0.6402 0.4305 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 0.1497 0.6346 0.2705 1.0000\n Sb Sb7 1.0000 0.6276 0.1276 0.2500 1.0000\n Sb Sb8 1.0000 0.8724 0.3724 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3b0a2415-ed97-4294-865f-8b8bd59c4a0b", "mp_id": "mp-1096913", "action_prompt": "Move the atom at index 11 towards the atom at index 8 by 2.7443 angstrom in the cif file.", "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 0.5310 0.8717 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 0.0310 0.6283 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 0.6714 0.2745 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6ad894d3-21e3-46af-b3cf-2e23312d9b2c", "mp_id": "mp-1099100", "action_prompt": "Move the atom at index 13 towards the atom at index 9 by 1.8039 angstrom in the cif file.", "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 0.8391 0.1609 0.0000 1.0000\n Mg Mg2 1.0000 0.3382 0.6618 0.0000 1.0000\n Mg Mg3 1.0000 0.3674 0.1160 0.5000 1.0000\n Mg Mg4 1.0000 0.3240 0.1594 0.0000 1.0000\n Mg Mg5 1.0000 0.8840 0.6326 0.5000 1.0000\n Mg Mg6 1.0000 0.8406 0.6760 0.0000 1.0000\n Mg Mg7 1.0000 0.1809 0.3669 0.2887 1.0000\n Mg Mg8 1.0000 0.1809 0.3669 0.7113 1.0000\n Mg Mg9 1.0000 0.6331 0.8191 0.2887 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 0.4452 0.8248 0.7233 1.0000\n Cd Cd1 1.0000 0.8482 0.1518 0.5000 1.0000\n C C1 1.0000 0.2731 0.7269 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0387fe63-bd7b-4d27-85e3-5a51bdadc6eb", "mp_id": "mp-1100340", "action_prompt": "Move the atom at index 12 towards the atom at index 14 by 0.2288 angstrom in the cif file.", "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 0.8250 0.9066 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 0.7271 0.0739 1.0000\n S S4 1.0000 0.7618 0.2729 0.5739 1.0000\n S S5 1.0000 0.7385 0.5970 0.7697 1.0000\n S S6 1.0000 0.7486 0.4114 0.2844 1.0000\n S S7 1.0000 0.2514 0.9114 0.2156 1.0000\n S S8 1.0000 0.2486 0.0886 0.7156 1.0000\n S S9 1.0000 0.7302 0.1791 0.9166 1.0000\n S S10 1.0000 0.7698 0.8209 0.4166 1.0000\n S S11 1.0000 0.2302 0.3209 0.0834 1.0000\n S S12 1.0000 0.2698 0.6791 0.5834 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bb1e9fc4-c8e3-442a-977b-2ecee1084bdf", "mp_id": "mp-1100512", "action_prompt": "Move the atom at index 23 towards the atom at index 11 by 2.2796 angstrom in the cif file.", "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 0.8125 0.3749 0.4369 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 0.4495 0.1209 0.3151 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 0.1213 0.7479 0.3742 1.0000\n Mn Mn5 1.0000 0.5000 0.0000 0.5000 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 0.6731 0.1440 0.7667 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": "MoveTowardsAtomAction", "problem_id": "280719e0-3a51-4695-a535-523273a038dc", "mp_id": "mp-1100602", "action_prompt": "Move the atom at index 23 towards the atom at index 30 by 1.8483 angstrom in the cif file.", "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 0.5000 0.1085 0.8874 1.0000\n O O2 1.0000 0.5000 0.1254 0.3894 1.0000\n O O3 1.0000 0.0000 0.8756 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 0.2019 0.5457 1.0000\n O O9 1.0000 0.5000 0.8834 0.6133 1.0000\n O O10 1.0000 0.5000 0.8894 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 0.0000 0.1232 0.1105 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6ff3f466-0492-403f-9d08-b8483cbdd035", "mp_id": "mp-1100645", "action_prompt": "Move the atom at index 25 towards the atom at index 5 by 1.3514 angstrom in the cif file.", "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 0.9373 0.9373 0.1915 1.0000\n Li Li6 1.0000 0.5623 0.5623 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 0.8786 0.8786 0.3768 1.0000\n Co Co4 1.0000 0.2513 0.2513 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 0.2785 0.2785 0.7693 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": "MoveTowardsAtomAction", "problem_id": "660431ef-e0e7-4828-8187-ddd9bce12fd6", "mp_id": "mp-1100655", "action_prompt": "Move the atom at index 13 towards the atom at index 0 by 2.0921 angstrom in the cif file.", "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 0.8310 0.8310 0.5066 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 0.7774 0.7774 0.1641 1.0000\n O O6 1.0000 0.4017 0.4017 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 0.0983 0.0983 0.2083 1.0000\n O O14 1.0000 0.7195 0.7195 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": "MoveTowardsAtomAction", "problem_id": "b1036128-8490-4ddf-bb5e-d6d5f948bb22", "mp_id": "mp-1100709", "action_prompt": "Move the atom at index 2 towards the atom at index 3 by 0.1395 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.1460 0.4308 0.8087 1.0000\n Mg Mg3 1.0000 0.8345 0.5770 0.2033 1.0000\n Mg Mg4 1.0000 0.0863 0.8751 0.6607 1.0000\n Mg Mg5 1.0000 0.9137 0.1249 0.3393 1.0000\n Si Si1 1.0000 0.4622 0.8289 0.3842 1.0000\n Si Si2 1.0000 0.5378 0.1711 0.6158 1.0000\n Si Si3 1.0000 0.3092 0.2385 0.1068 1.0000\n Si Si4 1.0000 0.2800 0.8694 0.0710 1.0000\n Si Si5 1.0000 0.6908 0.7615 0.8932 1.0000\n Si Si6 1.0000 0.7200 0.1306 0.9290 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cd91eb37-1e6f-40e2-9e8e-2001114cd421", "mp_id": "mp-1100895", "action_prompt": "Move the atom at index 6 towards the atom at index 24 by 1.4406 angstrom in the cif file.", "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 0.5249 0.4052 0.2611 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 0.7326 0.4216 0.9241 1.0000\n O O6 1.0000 0.5866 0.7391 0.1701 1.0000\n O O7 1.0000 0.5935 0.5002 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 0.8076 0.2174 0.2697 1.0000\n F F5 1.0000 0.7864 0.6494 0.6714 1.0000\n F F6 1.0000 0.7554 0.0868 0.5995 1.0000\n F F7 1.0000 0.5317 0.3006 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": "MoveTowardsAtomAction", "problem_id": "853a9a9f-56c1-4438-a093-e8b8efd1f4ae", "mp_id": "mp-1101365", "action_prompt": "Move the atom at index 11 towards the atom at index 60 by 1.5431 angstrom in the cif file.", "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 0.3021 0.8221 0.7905 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 0.2387 0.4102 0.3098 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 0.4400 0.6042 0.3997 1.0000\n O O21 1.0000 0.5857 0.5986 0.1471 1.0000\n O O22 1.0000 0.3257 0.3010 0.4729 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 0.4639 0.2843 0.2161 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 0.6117 0.4602 0.3462 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": "MoveTowardsAtomAction", "problem_id": "a746edc7-eb75-45e1-914c-ee8522fd25ba", "mp_id": "mp-1101490", "action_prompt": "Move the atom at index 45 towards the atom at index 21 by 1.4936 angstrom in the cif file.", "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 0.4933 0.6799 0.1669 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 0.2911 0.3701 0.0702 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 0.1269 0.3518 0.1171 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 0.3144 0.6665 0.2652 1.0000\n O O24 1.0000 0.3739 0.5221 0.0843 1.0000\n O O25 1.0000 0.6077 0.5927 0.7925 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 0.3958 0.2523 0.1156 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 0.2706 0.3483 0.9516 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": "MoveTowardsAtomAction", "problem_id": "c59e3540-204d-4e06-aa82-e28be50397d6", "mp_id": "mp-1101729", "action_prompt": "Move the atom at index 40 towards the atom at index 43 by 2.2521 angstrom in the cif file.", "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 0.2484 0.0349 0.1188 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 0.8895 0.8946 0.1448 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 0.1769 0.0553 0.9658 1.0000\n O O9 1.0000 0.1478 0.2264 0.1637 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 0.3200 0.9969 0.2686 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 0.3653 0.8520 0.0682 1.0000\n O O20 1.0000 0.3711 0.6448 0.9302 1.0000\n O O21 1.0000 0.4359 0.2301 0.7943 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 0.8188 0.9963 0.2318 1.0000\n O O38 1.0000 0.8271 0.5079 0.7642 1.0000\n O O39 1.0000 0.8530 0.7267 0.1651 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 0.8250 0.9427 0.0340 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": "MoveTowardsAtomAction", "problem_id": "c5ed278f-2e0c-4a6a-a4c7-1d453516ae22", "mp_id": "mp-1101899", "action_prompt": "Move the atom at index 10 towards the atom at index 7 by 1.2520 angstrom in the cif file.", "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 0.8145 0.2022 0.2604 1.0000\n O O2 1.0000 0.3877 0.2022 0.2604 1.0000\n O O3 1.0000 0.1855 0.7978 0.7396 1.0000\n O O4 1.0000 0.6123 0.7978 0.7396 1.0000\n O O5 1.0000 0.5741 0.3855 0.2388 1.0000\n O O6 1.0000 0.1925 0.3850 0.7883 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f845273b-423f-478a-a313-fd5cac3860c8", "mp_id": "mp-1102433", "action_prompt": "Move the atom at index 0 towards the atom at index 1 by 1.8454 angstrom in the cif file.", "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 0.2500 0.5302 0.2614 1.0000\n Mg Mg2 1.0000 0.2500 0.7630 0.4154 1.0000\n Mg Mg3 1.0000 0.7500 0.7370 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 0.2500 0.3756 0.4001 1.0000\n F F3 1.0000 0.7500 0.1244 0.9001 1.0000\n F F4 1.0000 0.7500 0.6244 0.5999 1.0000\n F F5 1.0000 0.2500 0.5142 0.8586 1.0000\n F F6 1.0000 0.2500 0.0142 0.6414 1.0000\n F F7 1.0000 0.7500 0.4858 0.1414 1.0000\n F F8 1.0000 0.7500 0.9858 0.3586 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1ecb46ef-f44f-44d9-9a0e-7ea39cf455b4", "mp_id": "mp-1102534", "action_prompt": "Move the atom at index 1 towards the atom at index 9 by 2.9146 angstrom in the cif file.", "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 0.1229 0.8497 0.8744 1.0000\n P P2 1.0000 0.3071 0.3906 0.8614 1.0000\n P P3 1.0000 0.8771 0.1503 0.1256 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 0.8779 0.6633 0.6915 1.0000\n S S2 1.0000 0.3779 0.3367 0.8085 1.0000\n S S3 1.0000 0.1221 0.3367 0.3085 1.0000\n S S4 1.0000 0.6221 0.6633 0.1915 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "83271e18-e6c6-4a39-8d06-e54a712ec6cf", "mp_id": "mp-1102795", "action_prompt": "Move the atom at index 10 towards the atom at index 8 by 2.8900 angstrom in the cif file.", "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 0.2500 0.5454 0.1853 1.0000\n Er Er3 1.0000 0.7500 0.9546 0.6853 1.0000\n Er Er4 1.0000 0.7500 0.4546 0.8147 1.0000\n Zn Zn1 1.0000 0.2500 0.6343 0.5632 1.0000\n Zn Zn2 1.0000 0.2500 0.1343 0.9368 1.0000\n Zn Zn3 1.0000 0.7500 0.3657 0.4368 1.0000\n Zn Zn4 1.0000 0.7500 0.8657 0.0632 1.0000\n Pt Pt1 1.0000 0.2500 0.2490 0.6226 1.0000\n Pt Pt2 1.0000 0.2500 0.7490 0.8774 1.0000\n Pt Pt3 1.0000 0.4271 0.4269 0.5357 1.0000\n Pt Pt4 1.0000 0.7500 0.2510 0.1226 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "58267325-48e9-4f4a-bdd1-321f310617d1", "mp_id": "mp-1102865", "action_prompt": "Move the atom at index 10 towards the atom at index 9 by 2.5726 angstrom in the cif file.", "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 0.2753 0.2753 1.0000\n Li Li2 1.0000 0.7247 0.7247 0.2753 1.0000\n Li Li3 1.0000 0.7247 0.2753 0.7247 1.0000\n Li Li4 1.0000 0.2753 0.7247 0.7247 1.0000\n Li Li5 1.0000 0.2753 0.2753 0.7247 1.0000\n Li Li6 1.0000 0.7247 0.7247 0.7247 1.0000\n Li Li7 1.0000 0.7247 0.2753 0.2753 1.0000\n Li Li8 1.0000 0.2753 0.7247 0.2753 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 0.1572 0.5000 0.3428 1.0000\n O O3 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bd649c92-333b-47b5-96d7-c7400166c724", "mp_id": "mp-1102948", "action_prompt": "Move the atom at index 1 towards the atom at index 6 by 0.2904 angstrom in the cif file.", "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 0.0000 0.0502 0.5208 1.0000\n Ni Ni1 1.0000 0.6667 0.3333 0.0000 1.0000\n Ni Ni2 1.0000 0.3333 0.6667 0.0000 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.7073 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.7073 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.7073 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.2927 1.0000\n Ni Ni7 1.0000 0.5000 0.0000 0.2927 1.0000\n Ni Ni8 1.0000 0.0000 0.5000 0.2927 1.0000\n B B1 1.0000 0.6667 0.3333 0.5000 1.0000\n B B2 1.0000 0.3333 0.6667 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1907e071-acea-4764-8661-5c993377ac5f", "mp_id": "mp-1102963", "action_prompt": "Move the atom at index 3 towards the atom at index 0 by 0.5762 angstrom in the cif file.", "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 0.5042 0.7452 0.7508 1.0000\n V V2 1.0000 0.0042 0.7548 0.2492 1.0000\n V V3 1.0000 0.4958 0.2548 0.2492 1.0000\n V V4 1.0000 0.9150 0.3274 0.7508 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": "MoveTowardsAtomAction", "problem_id": "e92ef014-ad2c-4477-8b62-e3badb9ac350", "mp_id": "mp-1103212", "action_prompt": "Move the atom at index 5 towards the atom at index 7 by 1.9567 angstrom in the cif file.", "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 0.7500 0.1639 0.6027 1.0000\n Ta Ta2 1.0000 0.7500 0.6639 0.8973 1.0000\n Ta Ta3 1.0000 0.2500 0.8361 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 0.4063 0.4448 0.4723 1.0000\n Rh Rh3 1.0000 0.2500 0.8527 0.0739 1.0000\n Rh Rh4 1.0000 0.2500 0.3527 0.4261 1.0000\n Rh Rh5 1.0000 0.7500 0.0875 0.2682 1.0000\n Rh Rh6 1.0000 0.7500 0.5875 0.2318 1.0000\n Rh Rh7 1.0000 0.2500 0.9125 0.7318 1.0000\n Rh Rh8 1.0000 0.2500 0.4125 0.7682 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c66ed0cb-dafb-4dcb-90b7-5e52c4b3d9de", "mp_id": "mp-1103303", "action_prompt": "Move the atom at index 9 towards the atom at index 10 by 0.5436 angstrom in the cif file.", "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 0.0000 0.0000 0.6954 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 0.0000 0.5000 0.8836 1.0000\n In In3 1.0000 0.5000 0.0000 0.1164 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 0.5000 0.5000 0.6975 1.0000\n In In8 1.0000 0.4457 0.4457 0.2697 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "446fc15c-8d9b-4565-a5d4-0d0762ce94e1", "mp_id": "mp-1103651", "action_prompt": "Move the atom at index 3 towards the atom at index 9 by 2.2950 angstrom in the cif file.", "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 0.3783 0.6137 0.5295 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 0.7500 0.2640 0.1866 1.0000\n Se Se3 1.0000 0.2500 0.7640 0.3134 1.0000\n Se Se4 1.0000 0.2500 0.7360 0.8134 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c31489bc-b282-4c1f-bad5-845c64498715", "mp_id": "mp-1104386", "action_prompt": "Move the atom at index 4 towards the atom at index 12 by 1.6650 angstrom in the cif file.", "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 0.7831 0.7831 0.7169 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 0.8240 0.3920 0.3920 1.0000\n O O2 1.0000 0.3920 0.8240 0.3920 1.0000\n O O3 1.0000 0.3920 0.3920 0.3920 1.0000\n O O4 1.0000 0.3920 0.3920 0.8240 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0a84e4ed-1437-4abc-9849-47cf5ff64e92", "mp_id": "mp-1104404", "action_prompt": "Move the atom at index 8 towards the atom at index 1 by 0.9840 angstrom in the cif file.", "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 0.2460 0.4312 0.2460 1.0000\n O O1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O3 1.0000 0.0000 0.5000 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d01db969-b4fe-41f2-ae3c-d378dbdb50d4", "mp_id": "mp-1104448", "action_prompt": "Move the atom at index 8 towards the atom at index 12 by 2.4970 angstrom in the cif file.", "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 0.2499 0.5000 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 0.6883 0.3136 0.6077 1.0000\n B B5 1.0000 0.7718 0.5504 0.8668 1.0000\n B B6 1.0000 0.1884 0.3136 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 0.8344 0.3531 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 0.1656 0.1468 0.3477 1.0000\n O O5 1.0000 0.1656 0.6468 0.1523 1.0000\n O O6 1.0000 0.6656 0.1468 0.6522 1.0000\n O O7 1.0000 0.3344 0.3532 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 0.1055 0.6393 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 0.8945 0.3608 0.4133 1.0000\n O O15 1.0000 0.1055 0.1393 0.9133 1.0000\n O O16 1.0000 0.6055 0.6392 0.4133 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4f1774fd-8bf1-4745-99fe-09fe6a281cd7", "mp_id": "mp-1105372", "action_prompt": "Move the atom at index 6 towards the atom at index 3 by 2.5121 angstrom in the cif file.", "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 0.0327 0.5327 0.7276 1.0000\n Fe Fe2 1.0000 0.6949 0.1949 0.7276 1.0000\n Fe Fe3 1.0000 0.1949 0.0327 0.7276 1.0000\n Fe Fe4 1.0000 0.5327 0.6949 0.7276 1.0000\n Fe Fe5 1.0000 0.9673 0.4673 0.2724 1.0000\n Fe Fe6 1.0000 0.3051 0.8051 0.2724 1.0000\n Fe Fe7 1.0000 0.6545 0.8168 0.5240 1.0000\n Fe Fe8 1.0000 0.4673 0.3051 0.2724 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.5000 1.0000\n Si Si2 1.0000 0.7500 0.7500 0.5000 1.0000\n B B1 1.0000 0.3804 0.8804 0.0000 1.0000\n B B2 1.0000 0.6196 0.1196 0.0000 1.0000\n B B3 1.0000 0.1196 0.3804 0.0000 1.0000\n B B4 1.0000 0.8804 0.6196 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "01818532-4f98-4c41-a5c3-d2279db0ec2f", "mp_id": "mp-1105581", "action_prompt": "Move the atom at index 6 towards the atom at index 7 by 0.7081 angstrom in the cif file.", "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 0.3538 0.4425 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 0.3754 0.7339 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": "MoveTowardsAtomAction", "problem_id": "f1bf8d9e-2faf-4c37-af4c-006b09790dc1", "mp_id": "mp-1105587", "action_prompt": "Move the atom at index 2 towards the atom at index 7 by 2.6191 angstrom in the cif file.", "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 0.8750 0.2500 0.1250 1.0000\n Ce Ce2 1.0000 0.6250 0.7500 0.3750 1.0000\n Ce Ce3 1.0000 0.4369 0.0315 0.7296 1.0000\n Ce Ce4 1.0000 0.7500 0.3750 0.6250 1.0000\n Ce Ce5 1.0000 0.1250 0.8750 0.2500 1.0000\n Ce Ce6 1.0000 0.3750 0.6250 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 0.1250 0.7500 0.8750 1.0000\n Au Au3 1.0000 0.2500 0.6250 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 0.8750 0.1250 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "85960609-3486-4660-9d1c-3cd8952a95e0", "mp_id": "mp-1105631", "action_prompt": "Move the atom at index 19 towards the atom at index 8 by 2.9389 angstrom in the cif file.", "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 0.6982 0.7644 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 0.5592 0.9851 0.6414 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "336cb838-b1c3-41cf-81cb-1f319d9fefe5", "mp_id": "mp-1105736", "action_prompt": "Move the atom at index 5 towards the atom at index 19 by 2.0308 angstrom in the cif file.", "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 0.0000 0.5000 0.5000 1.0000\n Be Be2 1.0000 0.5000 0.0000 0.5000 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 0.1279 0.1066 0.2345 1.0000\n O O2 1.0000 0.7620 0.5658 0.5820 1.0000\n O O3 1.0000 0.3721 0.6067 0.9788 1.0000\n O O4 1.0000 0.6279 0.3933 0.0212 1.0000\n O O5 1.0000 0.1066 0.8721 0.9788 1.0000\n O O6 1.0000 0.8934 0.1279 0.0212 1.0000\n O O7 1.0000 0.6067 0.6279 0.2345 1.0000\n O O8 1.0000 0.3934 0.3721 0.7655 1.0000\n O O9 1.0000 0.8919 0.2175 0.5000 1.0000\n O O10 1.0000 0.7175 0.3919 0.5000 1.0000\n O O11 1.0000 0.2175 0.7175 0.3257 1.0000\n O O12 1.0000 0.3919 0.8919 0.6743 1.0000\n O O13 1.0000 0.1081 0.7825 0.5000 1.0000\n O O14 1.0000 0.2825 0.6081 0.5000 1.0000\n O O15 1.0000 0.7825 0.2825 0.6743 1.0000\n O O16 1.0000 0.6081 0.1081 0.3257 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fe91f0a9-691d-4299-a7a1-34e6a9fb758c", "mp_id": "mp-1105952", "action_prompt": "Move the atom at index 4 towards the atom at index 17 by 2.2662 angstrom in the cif file.", "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 1.0000 0.3382 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.1618 0.2500 1.0000\n Na Na4 1.0000 0.0000 0.6618 0.2500 1.0000\n Fe Fe1 1.0000 0.3570 0.3988 0.6905 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 0.5001 0.5001 0.5002 1.0000\n S S1 1.0000 0.5000 0.1809 0.7500 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 1.0000 0.3191 0.2500 1.0000\n O O1 1.0000 0.3935 0.2786 0.8514 1.0000\n O O2 1.0000 0.8935 0.7786 0.8514 1.0000\n O O3 1.0000 0.6065 0.2786 0.6486 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 0.1065 0.2214 0.1486 1.0000\n O O7 1.0000 0.3935 0.7214 0.3514 1.0000\n O O8 1.0000 0.8935 0.2214 0.3514 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 0.3378 0.0802 0.6009 1.0000\n O O12 1.0000 0.8378 0.5802 0.6009 1.0000\n O O13 1.0000 0.3378 0.9198 0.1009 1.0000\n O O14 1.0000 0.8378 0.4198 0.1009 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 0.5000 0.5864 0.7500 1.0000\n F F2 1.0000 1.0000 0.0864 0.7500 1.0000\n F F3 1.0000 0.5000 0.4136 0.2500 1.0000\n F F4 1.0000 0.0000 0.9136 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5dc2ec3f-d6cc-4e7e-815a-9f94c494e691", "mp_id": "mp-1105985", "action_prompt": "Move the atom at index 15 towards the atom at index 16 by 0.7557 angstrom in the cif file.", "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 0.5186 0.5186 0.7638 1.0000\n Bi Bi2 1.0000 0.4814 0.4814 0.2362 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 0.0978 0.0978 0.8124 1.0000\n Bi Bi8 1.0000 0.9022 0.9022 0.1876 1.0000\n Bi Bi9 1.0000 0.9418 0.9418 0.7203 1.0000\n Bi Bi10 1.0000 0.0582 0.0582 0.2797 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 0.4361 0.4361 0.8679 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": "MoveTowardsAtomAction", "problem_id": "4f30b666-6eb8-4704-a4ff-bd96fc0069ac", "mp_id": "mp-1106159", "action_prompt": "Move the atom at index 13 towards the atom at index 1 by 1.2468 angstrom in the cif file.", "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 0.8612 0.6277 0.2335 1.0000\n Pr Pr2 1.0000 0.1388 0.3723 0.7665 1.0000\n Pr Pr3 1.0000 0.3943 0.1277 0.2665 1.0000\n Pr Pr4 1.0000 0.6057 0.8723 0.7335 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 0.2291 0.9791 0.7500 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 0.2291 0.4791 0.2500 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 0.2130 0.5161 0.6969 1.0000\n Pt Pt1 1.0000 0.0000 0.7500 0.7500 1.0000\n Pt Pt2 1.0000 0.0000 0.2500 0.2500 1.0000\n Pt Pt3 1.0000 0.2540 0.8636 0.3904 1.0000\n Pt Pt4 1.0000 0.7460 0.1364 0.6096 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": "MoveTowardsAtomAction", "problem_id": "a7e92317-0a26-4c7c-a826-c11d1d3a5856", "mp_id": "mp-1110626", "action_prompt": "Move the atom at index 6 towards the atom at index 8 by 1.5809 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 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 0.5365 0.4635 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": "MoveTowardsAtomAction", "problem_id": "5fb77ced-efe4-4a47-b9fb-9637efddb8fe", "mp_id": "mp-1110754", "action_prompt": "Move the atom at index 7 towards the atom at index 8 by 1.6006 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 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 0.3645 0.6355 0.3645 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": "MoveTowardsAtomAction", "problem_id": "7069f43f-467f-4604-b847-6a090f14320c", "mp_id": "mp-1111211", "action_prompt": "Move the atom at index 1 towards the atom at index 7 by 1.9607 angstrom in the cif file.", "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 0.2396 0.4938 0.2396 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "4e71b97d-1642-4c1a-9566-b2cdc09e47ae", "mp_id": "mp-1111610", "action_prompt": "Move the atom at index 6 towards the atom at index 1 by 0.6710 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 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 0.2249 0.7326 0.7326 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": "MoveTowardsAtomAction", "problem_id": "7ee652df-e6fd-4a84-8d8c-057a12225f7d", "mp_id": "mp-1111940", "action_prompt": "Move the atom at index 7 towards the atom at index 0 by 2.1857 angstrom in the cif file.", "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 0.7675 0.2325 0.2325 1.0000\n F F2 1.0000 0.2325 0.2325 0.7675 1.0000\n F F3 1.0000 0.2325 0.7675 0.7675 1.0000\n F F4 1.0000 0.4489 0.7602 0.4489 1.0000\n F F5 1.0000 0.7675 0.2325 0.7675 1.0000\n F F6 1.0000 0.7675 0.7675 0.2325 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a2d77614-1cf2-45f9-a7a0-9cecc296c351", "mp_id": "mp-1112257", "action_prompt": "Move the atom at index 4 towards the atom at index 9 by 0.3507 angstrom in the cif file.", "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 0.7712 0.2846 0.2288 1.0000\n F F2 1.0000 0.2288 0.2288 0.7712 1.0000\n F F3 1.0000 0.2288 0.7712 0.7712 1.0000\n F F4 1.0000 0.2288 0.7712 0.2288 1.0000\n F F5 1.0000 0.7712 0.2288 0.7712 1.0000\n F F6 1.0000 0.7712 0.7712 0.2288 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "389d95cd-1701-4988-be36-b21706c969c6", "mp_id": "mp-1112416", "action_prompt": "Move the atom at index 2 towards the atom at index 3 by 2.2176 angstrom in the cif file.", "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 0.1226 0.1226 0.1226 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "b5448858-91eb-4e49-bc70-b2cfa780249f", "mp_id": "mp-11143", "action_prompt": "Move the atom at index 15 towards the atom at index 22 by 1.9135 angstrom in the cif file.", "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 0.9358 0.7952 0.7309 1.0000\n Cu Cu5 1.0000 0.5642 0.2952 0.8594 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 0.4405 0.9405 0.7450 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 0.2658 0.4099 0.3629 1.0000\n Cu Cu15 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu16 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu17 1.0000 0.8045 0.3045 0.7450 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 0.5602 0.7095 0.5000 1.0000\n Si Si4 1.0000 0.7905 0.9398 0.5000 1.0000\n Si Si5 1.0000 0.4398 0.2905 0.5000 1.0000\n Si Si6 1.0000 0.9398 0.4398 0.1493 1.0000\n Si Si7 1.0000 0.7095 0.2095 0.1493 1.0000\n Si Si8 1.0000 0.2095 0.0602 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "192d7131-ba2a-429a-9a14-678c9134b37b", "mp_id": "mp-11145", "action_prompt": "Move the atom at index 12 towards the atom at index 9 by 0.9359 angstrom in the cif file.", "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 0.2500 0.2500 0.0000 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.0000 1.0000\n Cu Cu1 1.0000 0.0609 0.5609 0.2665 1.0000\n Cu Cu2 1.0000 0.7055 0.2055 0.2665 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 0.4384 0.2959 0.7342 1.0000\n Cu Cu10 1.0000 0.7959 0.9384 0.7342 1.0000\n Cu Cu11 1.0000 0.1080 0.6080 0.5857 1.0000\n Cu Cu12 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu13 1.0000 0.5616 0.7041 0.2658 1.0000\n Cu Cu14 1.0000 0.7041 0.4384 0.1425 1.0000\n Cu Cu15 1.0000 0.2959 0.5616 0.8575 1.0000\n Cu Cu16 1.0000 0.9384 0.2041 0.1425 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 0.7993 0.2993 0.8570 1.0000\n Ge Ge2 1.0000 0.5578 0.0578 0.8570 1.0000\n Ge Ge3 1.0000 0.2007 0.7007 0.1430 1.0000\n Ge Ge4 1.0000 0.7007 0.5578 0.5000 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 0.9422 0.7993 0.5000 1.0000\n Ge Ge8 1.0000 0.4422 0.9422 0.1430 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8ad23582-921d-49db-ae09-a9ef94529924", "mp_id": "mp-1120749", "action_prompt": "Move the atom at index 3 towards the atom at index 12 by 0.9994 angstrom in the cif file.", "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 0.6711 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 0.3333 0.6667 0.9665 1.0000\n O O2 1.0000 0.6667 0.3333 0.0335 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 0.2435 0.2435 0.0000 1.0000\n O O9 1.0000 0.7565 0.0000 0.0000 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 0.0710 0.4351 0.1522 1.0000\n O O13 1.0000 0.5649 0.6359 0.1522 1.0000\n O O14 1.0000 0.9290 0.3641 0.8478 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": "MoveTowardsAtomAction", "problem_id": "deda978f-66eb-4482-a09a-203602cd1b55", "mp_id": "mp-11250", "action_prompt": "Move the atom at index 3 towards the atom at index 0 by 1.0099 angstrom in the cif file.", "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 0.2500 0.9588 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 0.6570 0.6189 0.2874 1.0000\n Mg Mg5 1.0000 0.7500 0.1656 0.9400 1.0000\n Mg Mg6 1.0000 0.2500 0.8344 0.0600 1.0000\n Mg Mg7 1.0000 0.7500 0.6656 0.5600 1.0000\n Mg Mg8 1.0000 0.2500 0.3344 0.4400 1.0000\n Au Au1 1.0000 0.2500 0.7684 0.3779 1.0000\n Au Au2 1.0000 0.7500 0.2316 0.6221 1.0000\n Au Au3 1.0000 0.2500 0.2684 0.1221 1.0000\n Au Au4 1.0000 0.7500 0.7316 0.8779 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "61a06f1f-2f5c-4403-b8ad-5a03010c5b94", "mp_id": "mp-1157680", "action_prompt": "Move the atom at index 8 towards the atom at index 19 by 0.7025 angstrom in the cif file.", "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 0.2980 0.7020 0.2500 1.0000\n Ti Ti1 1.0000 0.9213 0.0787 0.2500 1.0000\n Ti Ti2 1.0000 0.0787 0.9213 0.7500 1.0000\n Si Si1 1.0000 0.3874 0.1966 0.2657 1.0000\n Si Si2 1.0000 0.8034 0.6126 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 0.4500 0.3914 0.4583 1.0000\n O O2 1.0000 0.6682 0.6304 0.9942 1.0000\n O O3 1.0000 0.6304 0.6682 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 0.8806 0.3831 0.3254 1.0000\n O O7 1.0000 0.3831 0.8806 0.8254 1.0000\n O O8 1.0000 0.1194 0.6169 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": "MoveTowardsAtomAction", "problem_id": "17ab03c5-5c87-48e9-a87e-6ee8cdc7ec5a", "mp_id": "mp-1173361", "action_prompt": "Move the atom at index 2 towards the atom at index 9 by 1.5151 angstrom in the cif file.", "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 0.9071 0.0929 0.5000 1.0000\n Rb Rb2 1.0000 0.0917 0.9083 0.0000 1.0000\n Rb Rb3 1.0000 0.2962 0.7038 0.6461 1.0000\n Rb Rb4 1.0000 0.7625 0.2375 0.0000 1.0000\n Sb Sb1 1.0000 0.5892 0.4108 0.5000 1.0000\n Sb Sb2 1.0000 0.4134 0.5866 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": "MoveTowardsAtomAction", "problem_id": "65745dfc-e3b8-4309-b5f4-b602df067b43", "mp_id": "mp-1173548", "action_prompt": "Move the atom at index 2 towards the atom at index 5 by 2.1861 angstrom in the cif file.", "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 0.7500 0.2685 0.4144 1.0000\n Pr Pr3 1.0000 0.3478 0.6410 0.7523 1.0000\n Pr Pr4 1.0000 0.2500 0.7315 0.5856 1.0000\n Pr Pr5 1.0000 0.2500 0.7359 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 0.7500 0.9966 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 0.7500 0.8450 0.4187 1.0000\n As As5 1.0000 0.2500 0.1550 0.9187 1.0000\n As As6 1.0000 0.2500 0.1550 0.5813 1.0000\n As As7 1.0000 0.2500 0.1630 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": "MoveTowardsAtomAction", "problem_id": "c490a9bc-77c6-4385-b7dc-bd161ddf6e5b", "mp_id": "mp-1173561", "action_prompt": "Move the atom at index 18 towards the atom at index 7 by 0.1881 angstrom in the cif file.", "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 0.6839 0.5009 0.5000 1.0000\n Nd Nd4 1.0000 0.8564 0.0011 0.4997 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 0.5886 0.2463 0.2429 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 0.9290 0.2506 0.2434 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 0.3300 0.0218 0.2634 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 0.6664 0.9983 0.2613 1.0000\n O O15 1.0000 0.5916 0.2503 0.9999 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 0.5661 0.2574 0.5000 1.0000\n O O20 1.0000 0.5046 0.4968 0.2727 1.0000\n O O21 1.0000 0.4208 0.7316 0.5000 1.0000\n O O22 1.0000 0.7492 0.2429 0.7019 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 0.9929 0.0008 0.2652 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 0.9033 0.2532 1e-05 1.0000\n O O30 1.0000 0.7535 0.7363 0.5002 1.0000\n O O31 1.0000 0.8247 0.4938 0.2626 1.0000\n O O32 1.0000 0.9162 0.2441 0.5000 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": "MoveTowardsAtomAction", "problem_id": "2bf9502d-66c2-44bf-846a-f6127fd52593", "mp_id": "mp-1173706", "action_prompt": "Move the atom at index 17 towards the atom at index 18 by 1.3910 angstrom in the cif file.", "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 0.1467 0.3482 0.5526 1.0000\n O O3 1.0000 0.2152 0.2105 0.4767 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 0.2848 0.7105 0.4767 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 0.7217 0.2687 0.5193 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 0.7783 0.7687 0.5193 1.0000\n O O22 1.0000 0.7783 0.7687 0.7307 1.0000\n O O23 1.0000 0.9239 0.5076 0.3702 1.0000\n O O24 1.0000 0.9239 0.5076 0.8798 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f4fb61fb-7bb8-4d15-a266-60edfa1a0415", "mp_id": "mp-1173883", "action_prompt": "Move the atom at index 11 towards the atom at index 10 by 2.2418 angstrom in the cif file.", "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 0.4390 0.2361 0.3210 1.0000\n O O3 1.0000 0.0956 0.2303 0.6887 1.0000\n O O4 1.0000 0.9044 0.7697 0.3113 1.0000\n O O5 1.0000 0.5610 0.7639 0.6790 1.0000\n O O6 1.0000 0.5039 0.7671 0.7334 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f44bfea1-f53f-4b54-91e8-6a423e526226", "mp_id": "mp-1174010", "action_prompt": "Move the atom at index 2 towards the atom at index 16 by 0.7752 angstrom in the cif file.", "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 0.8158 0.6397 0.5418 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 0.5586 0.0725 0.3471 1.0000\n O O3 1.0000 0.1540 0.2995 0.5645 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 0.8460 0.7005 0.4355 1.0000\n O O8 1.0000 0.4414 0.9275 0.6529 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": "MoveTowardsAtomAction", "problem_id": "8e116efa-d32d-4281-80d9-33db10a03730", "mp_id": "mp-1174079", "action_prompt": "Move the atom at index 18 towards the atom at index 19 by 1.6005 angstrom in the cif file.", "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 0.2034 0.4966 0.8974 1.0000\n Li Li2 1.0000 0.7832 0.4930 0.0921 1.0000\n Li Li3 1.0000 0.4078 0.5002 0.2994 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 0.0015 0.0035 0.9967 1.0000\n Mn Mn2 1.0000 0.2002 0.9985 0.4008 1.0000\n Co Co1 1.0000 0.5969 0.9995 0.1908 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 0.5036 0.2277 0.7446 1.0000\n O O10 1.0000 0.8206 0.2296 0.8592 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4b9000e9-0853-4443-8c74-3248754c2809", "mp_id": "mp-1174299", "action_prompt": "Move the atom at index 18 towards the atom at index 21 by 1.7621 angstrom in the cif file.", "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 0.7115 0.7115 0.9306 1.0000\n Li Li2 1.0000 0.2885 0.2885 0.0694 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 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.4364 0.4364 0.8630 1.0000\n Mn Mn2 1.0000 0.5636 0.5636 0.1370 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 0.8630 0.8630 0.9547 1.0000\n O O2 1.0000 0.4428 0.4428 0.1114 1.0000\n O O3 1.0000 0.0050 0.0050 0.2366 1.0000\n O O4 1.0000 0.2992 0.2992 0.8181 1.0000\n O O5 1.0000 0.6260 0.6260 0.7953 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 0.7008 0.7008 0.1819 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": "MoveTowardsAtomAction", "problem_id": "2a49b894-b8f0-4b7d-b75c-b6d075af1dfe", "mp_id": "mp-1174536", "action_prompt": "Move the atom at index 9 towards the atom at index 8 by 2.9013 angstrom in the cif file.", "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 0.1440 0.7120 0.0692 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 0.5682 0.8637 0.7842 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 0.9411 0.1178 0.7633 1.0000\n Co Co1 1.0000 0.7152 0.5696 0.8568 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 0.1420 0.7161 0.5718 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 0.2832 0.4337 0.8964 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 0.7078 0.5844 0.6070 1.0000\n O O14 1.0000 0.5638 0.8723 0.0341 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cf87ea42-fdc1-4ba9-866d-82faf3354a0b", "mp_id": "mp-1174549", "action_prompt": "Move the atom at index 2 towards the atom at index 11 by 2.2455 angstrom in the cif file.", "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 0.3526 0.3526 0.5873 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 0.8565 0.8565 0.7142 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 0.4785 0.4785 0.7471 1.0000\n O O10 1.0000 0.9152 0.9152 0.6036 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": "MoveTowardsAtomAction", "problem_id": "6728c322-6cbc-4893-aad0-90a52e3504f4", "mp_id": "mp-1174561", "action_prompt": "Move the atom at index 13 towards the atom at index 1 by 0.3382 angstrom in the cif file.", "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 0.7144 0.5782 0.4280 1.0000\n Li Li5 1.0000 0.1480 0.7167 0.2868 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 0.4314 0.1359 0.3637 1.0000\n Co Co4 1.0000 0.8623 0.2854 0.2380 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 0.3566 0.2814 0.4533 1.0000\n O O5 1.0000 0.7635 0.4068 0.3201 1.0000\n O O6 1.0000 0.2349 0.5546 0.1782 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 0.0814 0.8834 0.3905 1.0000\n O O12 1.0000 0.4797 0.0237 0.2580 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": "MoveTowardsAtomAction", "problem_id": "1931402c-2720-426f-a4b0-dd5b8612b808", "mp_id": "mp-1174631", "action_prompt": "Move the atom at index 26 towards the atom at index 9 by 0.3787 angstrom in the cif file.", "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 0.5082 0.2140 0.0780 1.0000\n Li Li2 1.0000 0.5059 0.4856 0.4935 1.0000\n Li Li3 1.0000 0.5014 0.6453 0.2156 1.0000\n Li Li4 1.0000 0.5024 0.9274 0.6439 1.0000\n Li Li5 1.0000 0.5008 0.0752 0.3647 1.0000\n Li Li6 1.0000 0.4856 0.3542 0.7739 1.0000\n Li Li7 1.0000 0.4979 0.7893 0.9309 1.0000\n Li Li8 1.0000 0.9950 0.2851 0.4281 1.0000\n Mn Mn1 1.0000 0.0040 0.0031 0.0051 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 0.0117 0.8733 0.2968 1.0000\n Co Co3 1.0000 0.9873 0.1490 0.7033 1.0000\n Co Co4 1.0000 0.0006 0.7061 0.5680 1.0000\n O O1 1.0000 0.2164 0.9725 0.8221 1.0000\n O O2 1.0000 0.2235 0.2450 0.2275 1.0000\n O O3 1.0000 0.2194 0.4002 0.9613 1.0000\n O O4 1.0000 0.2313 0.6573 0.3766 1.0000\n O O5 1.0000 0.2376 0.8396 0.1090 1.0000\n O O6 1.0000 0.2399 0.0893 0.5317 1.0000\n O O7 1.0000 0.2204 0.5486 0.6896 1.0000\n O O8 1.0000 0.7713 0.4683 0.3113 1.0000\n O O9 1.0000 0.7800 0.7600 0.7701 1.0000\n O O10 1.0000 0.7695 0.8867 0.4686 1.0000\n O O11 1.0000 0.7774 0.1855 0.9134 1.0000\n O O12 1.0000 0.7524 0.3117 0.6114 1.0000\n O O13 1.0000 0.8302 0.5694 0.0597 1.0000\n O O14 1.0000 0.7731 0.0239 0.1656 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8ae738ac-be91-4838-91f0-70cdc6531912", "mp_id": "mp-1174708", "action_prompt": "Move the atom at index 19 towards the atom at index 17 by 1.9627 angstrom in the cif file.", "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 0.4910 0.4139 0.1764 1.0000\n Li Li6 1.0000 0.4917 0.9141 0.1733 1.0000\n Li Li7 1.0000 0.9990 0.1668 0.6667 1.0000\n Mn Mn1 1.0000 0.0022 0.0002 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 0.9935 0.3278 0.3448 1.0000\n Co Co3 1.0000 0.0126 0.8438 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 0.5338 0.7555 0.5330 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": "MoveTowardsAtomAction", "problem_id": "ba2348b7-2b32-4871-9bd7-efa190c2528e", "mp_id": "mp-1175060", "action_prompt": "Move the atom at index 17 towards the atom at index 3 by 1.6069 angstrom in the cif file.", "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 0.0013 0.0033 0.2512 1.0000\n Li Li2 1.0000 0.3279 0.6639 0.5854 1.0000\n Li Li3 1.0000 0.6628 0.3298 0.4197 1.0000\n Li Li4 1.0000 0.0025 0.9963 0.7493 1.0000\n Li Li5 1.0000 0.6752 0.3476 0.9140 1.0000\n Li Li6 1.0000 0.3322 0.6603 0.0768 1.0000\n Li Li7 1.0000 0.3241 0.6605 0.8364 1.0000\n Mn Mn1 1.0000 0.9890 0.9891 0.9964 1.0000\n Mn Mn2 1.0000 0.3419 0.6675 0.3324 1.0000\n Co Co1 1.0000 0.6696 0.3490 0.6745 1.0000\n Co Co2 1.0000 0.9981 0.0038 0.5023 1.0000\n Co Co3 1.0000 0.6749 0.3326 0.1645 1.0000\n O O1 1.0000 0.5153 0.0149 0.1143 1.0000\n O O2 1.0000 0.8169 0.6816 0.4555 1.0000\n O O3 1.0000 0.1925 0.3415 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 0.5415 0.7979 0.8876 1.0000\n O O7 1.0000 0.5244 0.9916 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 0.1517 0.3200 0.0547 1.0000\n O O12 1.0000 0.8614 0.6528 0.2122 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2e46e612-83d3-4db1-832d-1d33cb0a038a", "mp_id": "mp-1175670", "action_prompt": "Move the atom at index 13 towards the atom at index 3 by 2.8620 angstrom in the cif file.", "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 0.5052 0.5624 0.3041 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 0.4912 0.3196 0.0624 1.0000\n Li Li7 1.0000 0.4972 0.1885 0.4364 1.0000\n Li Li8 1.0000 0.5070 0.0573 0.8149 1.0000\n Li Li9 1.0000 0.0001 0.6242 0.1242 1.0000\n Mn Mn1 1.0000 0.0109 0.9959 0.9998 1.0000\n Mn Mn2 1.0000 0.9940 0.5010 0.4981 1.0000\n Co Co1 1.0000 0.9923 0.2622 0.2467 1.0000\n Co Co2 1.0000 0.0002 0.8734 0.3710 1.0000\n Co Co3 1.0000 0.3454 0.3437 0.6661 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": "MoveTowardsAtomAction", "problem_id": "6aed9deb-d46a-437c-884f-065fbc2331e5", "mp_id": "mp-1175676", "action_prompt": "Move the atom at index 5 towards the atom at index 26 by 1.1478 angstrom in the cif file.", "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 0.2632 0.2530 0.7310 1.0000\n Li Li3 1.0000 0.2602 0.5059 0.2615 1.0000\n Li Li4 1.0000 0.7425 0.2577 0.2669 1.0000\n Li Li5 1.0000 0.7398 0.4941 0.7385 1.0000\n Li Li6 1.0000 0.5234 0.7512 0.3322 1.0000\n Li Li7 1.0000 0.2575 0.7423 0.7331 1.0000\n Li Li8 1.0000 0.7535 0.0011 0.7412 1.0000\n Li Li9 1.0000 0.5000 0.5000 0.5000 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 0.9819 0.2597 0.5033 1.0000\n Co Co2 1.0000 0.0181 0.7403 0.4967 1.0000\n Co Co3 1.0000 0.4998 0.7518 0.0012 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co5 1.0000 0.5002 0.2482 0.9988 1.0000\n O O1 1.0000 0.1454 0.7687 0.1122 1.0000\n O O2 1.0000 0.1365 0.0025 0.6158 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 0.1020 0.5085 0.6243 1.0000\n O O8 1.0000 0.6232 0.7756 0.6107 1.0000\n O O9 1.0000 0.3768 0.2244 0.3893 1.0000\n O O10 1.0000 0.3782 0.5101 0.8939 1.0000\n O O11 1.0000 0.3623 0.7543 0.3800 1.0000\n O O12 1.0000 0.8980 0.4915 0.3757 1.0000\n O O13 1.0000 0.8705 0.7567 0.8954 1.0000\n O O14 1.0000 0.8635 0.9975 0.3842 1.0000\n O O15 1.0000 0.3671 0.0060 0.8955 1.0000\n O O16 1.0000 0.8546 0.2313 0.8878 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2fe48282-b993-46a4-8baa-844292861950", "mp_id": "mp-1175716", "action_prompt": "Move the atom at index 26 towards the atom at index 15 by 2.0333 angstrom in the cif file.", "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 0.4967 0.7485 0.7496 1.0000\n Li Li4 1.0000 0.6225 0.3775 0.0000 1.0000\n Li Li5 1.0000 0.7517 0.0042 0.2532 1.0000\n Li Li6 1.0000 0.8773 0.6215 0.5030 1.0000\n Li Li7 1.0000 0.9958 0.2483 0.7468 1.0000\n Li Li8 1.0000 0.1211 0.8789 0.0000 1.0000\n Li Li9 1.0000 0.8724 0.1276 0.5000 1.0000\n Mn Mn1 1.0000 0.0038 0.7497 0.7520 1.0000\n Mn Mn2 1.0000 0.2503 0.9962 0.2480 1.0000\n Co Co1 1.0000 0.1268 0.3720 0.0031 1.0000\n Co Co2 1.0000 0.3731 0.6269 0.5000 1.0000\n Co Co3 1.0000 0.5078 0.2507 0.7418 1.0000\n Co Co4 1.0000 0.6280 0.8732 0.9969 1.0000\n Co Co5 1.0000 0.7493 0.4922 0.2582 1.0000\n O O1 1.0000 0.2937 0.5704 0.8791 1.0000\n O O2 1.0000 0.4339 0.1798 0.1108 1.0000\n O O3 1.0000 0.5580 0.8097 0.3514 1.0000\n O O4 1.0000 0.6657 0.4546 0.5987 1.0000\n O O5 1.0000 0.8088 0.0526 0.8711 1.0000\n O O6 1.0000 0.9408 0.6893 0.0965 1.0000\n O O7 1.0000 0.0712 0.2971 0.3629 1.0000\n O O8 1.0000 0.2016 0.9269 0.5808 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 0.7478 0.4931 0.2576 1.0000\n O O12 1.0000 0.5454 0.3343 0.4013 1.0000\n O O13 1.0000 0.7029 0.9288 0.6371 1.0000\n O O14 1.0000 0.8202 0.5661 0.8892 1.0000\n O O15 1.0000 0.9474 0.1912 0.1289 1.0000\n O O16 1.0000 0.0731 0.7984 0.4192 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5570d95b-044b-4fee-a816-d20ec7a8715a", "mp_id": "mp-1176074", "action_prompt": "Move the atom at index 6 towards the atom at index 24 by 2.4797 angstrom in the cif file.", "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 0.4410 0.1910 0.1288 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 0.1977 0.3922 0.6215 1.0000\n Li Li8 1.0000 0.5596 0.8090 0.8713 1.0000\n Li Li9 1.0000 0.4995 0.4992 0.0007 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 0.8783 0.3815 0.2411 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 0.3081 0.2275 0.3179 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 0.5687 0.4806 0.8090 1.0000\n O O8 1.0000 0.0691 0.9810 0.8134 1.0000\n O O9 1.0000 0.4224 0.5187 0.1915 1.0000\n O O10 1.0000 0.9355 0.0201 0.1854 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 0.5627 0.1529 0.9302 1.0000\n O O16 1.0000 0.0464 0.6564 0.9181 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f219c538-a795-4069-801a-dcc0c451ff1a", "mp_id": "mp-1176243", "action_prompt": "Move the atom at index 17 towards the atom at index 26 by 1.8627 angstrom in the cif file.", "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 0.2558 0.3938 0.2640 1.0000\n Li Li3 1.0000 0.7515 0.6191 0.7339 1.0000\n Li Li4 1.0000 0.7558 0.1376 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 0.7382 0.6380 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 0.0059 0.5051 0.5015 1.0000\n Co Co2 1.0000 0.4948 0.2521 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 0.3915 0.5461 0.4703 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": "MoveTowardsAtomAction", "problem_id": "4f676b15-0049-40a8-940c-8f5e399af67d", "mp_id": "mp-1176471", "action_prompt": "Move the atom at index 10 towards the atom at index 17 by 1.6525 angstrom in the cif file.", "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 0.3088 0.3088 0.5961 1.0000\n O O2 1.0000 0.3988 0.3988 0.5493 1.0000\n O O3 1.0000 0.1982 0.1982 0.1503 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 0.6012 0.6012 0.4507 1.0000\n O O8 1.0000 0.7990 0.7990 0.3498 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": "MoveTowardsAtomAction", "problem_id": "4ef652ee-1177-4683-ac05-ebce460d9f73", "mp_id": "mp-1176486", "action_prompt": "Move the atom at index 7 towards the atom at index 4 by 2.3782 angstrom in the cif file.", "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 0.7048 0.2913 0.5317 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 0.2623 0.9135 0.0612 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 0.9135 0.0612 0.2623 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 0.9436 0.7359 0.0877 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 0.0612 0.2623 0.9135 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 0.0877 0.9436 0.7359 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 0.7359 0.0877 0.9436 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": "MoveTowardsAtomAction", "problem_id": "d8f7c9bd-84a7-4fdb-a28e-cdeeaa7fc9e4", "mp_id": "mp-1176593", "action_prompt": "Move the atom at index 16 towards the atom at index 2 by 1.1327 angstrom in the cif file.", "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 0.7160 0.6748 0.3569 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 0.3195 0.5330 0.6475 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 0.3424 0.2026 0.8368 1.0000\n O O16 1.0000 0.5037 0.2254 0.5683 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 0.1373 0.2894 0.6724 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": "MoveTowardsAtomAction", "problem_id": "3eb71cc3-aa45-4267-8894-509e1c20fc5a", "mp_id": "mp-1176664", "action_prompt": "Move the atom at index 39 towards the atom at index 27 by 2.5365 angstrom in the cif file.", "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 0.4985 0.5060 0.0126 1.0000\n Li Li2 1.0000 0.4996 0.2490 0.7492 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 0.2610 0.4952 0.7559 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 0.6498 0.6155 0.7507 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 0.2807 0.3340 0.8623 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 0.6683 0.7965 0.8016 1.0000\n O O11 1.0000 0.3335 0.7039 0.6997 1.0000\n O O12 1.0000 0.6094 0.5729 0.6220 1.0000\n O O13 1.0000 0.7267 0.3483 0.8847 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 0.8216 0.5921 0.7810 1.0000\n O O17 1.0000 0.1873 0.6490 0.4743 1.0000\n O O18 1.0000 0.2682 0.4005 0.5659 1.0000\n O O19 1.0000 0.8344 0.8663 0.6006 1.0000\n O O20 1.0000 0.5906 0.5721 0.6159 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": "MoveTowardsAtomAction", "problem_id": "8fc9db75-7d2f-47c1-96aa-c5e4eb87e124", "mp_id": "mp-1176678", "action_prompt": "Move the atom at index 20 towards the atom at index 14 by 2.6000 angstrom in the cif file.", "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 0.2272 0.0000 0.2500 1.0000\n Li Li4 1.0000 0.7728 0.0000 0.7500 1.0000\n Fe Fe1 1.0000 0.2348 0.5000 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 0.7450 0.7450 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 0.2938 0.0478 0.9680 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": "MoveTowardsAtomAction", "problem_id": "c8a357f3-f60c-4a4e-bc30-86ae6ccfb31b", "mp_id": "mp-1176692", "action_prompt": "Move the atom at index 3 towards the atom at index 17 by 2.5800 angstrom in the cif file.", "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 0.3216 0.9715 0.2798 1.0000\n P P1 1.0000 0.7990 0.3661 0.5447 1.0000\n P P2 1.0000 0.4141 0.8696 0.3894 1.0000\n C C1 1.0000 0.3803 0.3822 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 0.5084 0.3193 0.5144 1.0000\n O O7 1.0000 0.2531 0.8374 0.5422 1.0000\n O O8 1.0000 0.9403 0.4225 0.3846 1.0000\n O O9 1.0000 0.7057 0.8950 0.4295 1.0000\n O O10 1.0000 0.3176 0.0698 0.2906 1.0000\n O O11 1.0000 0.4053 0.6728 0.2943 1.0000\n O O12 1.0000 0.7656 0.8713 0.0466 1.0000\n O O13 1.0000 0.5970 0.3918 0.0868 1.0000\n O O14 1.0000 0.1694 0.4244 0.0962 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fad2ecca-f394-4167-99c9-6f25fb7a35ae", "mp_id": "mp-1176965", "action_prompt": "Move the atom at index 76 towards the atom at index 75 by 2.9459 angstrom in the cif file.", "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 0.3518 0.1484 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 0.9174 0.7226 0.3579 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": "MoveTowardsAtomAction", "problem_id": "923a3551-472a-44cb-8029-c91602c887ef", "mp_id": "mp-1177279", "action_prompt": "Move the atom at index 24 towards the atom at index 27 by 0.2054 angstrom in the cif file.", "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 0.7394 0.4987 0.4876 1.0000\n Li Li4 1.0000 0.2606 0.4987 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 0.0000 0.4641 0.2160 1.0000\n P P1 1.0000 0.0000 0.9246 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 0.0000 0.8096 0.5565 1.0000\n O O2 1.0000 0.2080 0.7904 0.3468 1.0000\n O O3 1.0000 0.7920 0.7904 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 0.7039 0.2798 0.1639 1.0000\n O O11 1.0000 0.2961 0.2798 0.1639 1.0000\n O O12 1.0000 0.0000 0.2765 0.8808 1.0000\n O O13 1.0000 0.0333 0.2420 0.4147 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 0.5000 0.2176 0.4670 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6fc43579-7221-4c17-97e1-37e01ceef95b", "mp_id": "mp-1177537", "action_prompt": "Move the atom at index 15 towards the atom at index 13 by 1.7372 angstrom in the cif file.", "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 0.3479 0.8518 0.7512 1.0000\n Li Li2 1.0000 0.1482 0.6521 0.2488 1.0000\n Li Li3 1.0000 0.8518 0.3479 0.7512 1.0000\n Li Li4 1.0000 0.6521 0.1482 0.2488 1.0000\n Fe Fe1 1.0000 0.1659 0.8341 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 0.8341 0.1659 0.5000 1.0000\n Fe Fe5 1.0000 0.5000 0.5000 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 0.4787 0.8305 0.3915 1.0000\n O O4 1.0000 0.8305 0.4787 0.3915 1.0000\n O O5 1.0000 0.1695 0.5213 0.6085 1.0000\n O O6 1.0000 0.8339 0.6151 0.4689 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 0.6641 0.0308 0.8918 1.0000\n O O11 1.0000 0.3519 0.3519 0.9055 1.0000\n O O12 1.0000 0.1605 0.1605 0.4037 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8f6204a1-8a6a-4ae9-9c29-f86f5bb76be7", "mp_id": "mp-1177559", "action_prompt": "Move the atom at index 1 towards the atom at index 17 by 1.7270 angstrom in the cif file.", "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 0.8283 0.1850 0.3230 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 0.3508 0.1513 0.0983 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": "MoveTowardsAtomAction", "problem_id": "b58aaac7-fbde-4ebd-88fb-518d662d7b50", "mp_id": "mp-1177564", "action_prompt": "Move the atom at index 32 towards the atom at index 33 by 2.8983 angstrom in the cif file.", "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 0.5791 0.4144 0.1908 1.0000\n Li Li6 1.0000 0.5651 0.9875 0.8460 1.0000\n Li Li7 1.0000 0.4350 0.0146 0.1532 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 0.7564 0.9731 0.1044 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 0.6150 0.1185 0.3486 1.0000\n P P5 1.0000 0.6159 0.3895 0.6467 1.0000\n P P6 1.0000 0.5427 0.2512 0.9909 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 0.9502 0.1201 0.3419 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 0.7647 0.9508 0.9372 1.0000\n O O13 1.0000 0.7384 0.4519 0.5645 1.0000\n O O14 1.0000 0.7293 0.0306 0.2762 1.0000\n O O15 1.0000 0.6876 0.3220 0.9337 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 0.5541 0.8363 0.0992 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 0.4545 0.3724 0.0544 1.0000\n O O26 1.0000 0.4488 0.3861 0.6017 1.0000\n O O27 1.0000 0.4421 0.0798 0.3110 1.0000\n O O28 1.0000 0.4464 0.1666 0.8985 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 0.2377 0.0485 0.0672 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": "MoveTowardsAtomAction", "problem_id": "79fec2c1-fe78-47e6-b61a-fed951156f3c", "mp_id": "mp-1177801", "action_prompt": "Move the atom at index 19 towards the atom at index 12 by 2.4631 angstrom in the cif file.", "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 0.2499 0.2500 0.7501 1.0000\n V V1 1.0000 0.9999 0.9999 0.0002 1.0000\n V V2 1.0000 0.4999 0.5000 0.5001 1.0000\n Cr Cr1 1.0000 0.4999 0.0001 0.0000 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 0.5000 0.5003 0.9997 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 0.8794 0.3478 0.8935 1.0000\n O O3 1.0000 0.1207 0.6521 0.1064 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 0.6269 0.6398 0.1061 1.0000\n O O8 1.0000 0.2537 0.4950 0.4994 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 0.8768 0.8769 0.8976 1.0000\n O O13 1.0000 0.1231 0.1230 0.1025 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": "MoveTowardsAtomAction", "problem_id": "26f2b8ba-eb38-4bf0-a946-d86efee2c564", "mp_id": "mp-1178026", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 2.2377 angstrom in the cif file.", "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 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4377 0.7063 0.1935 1.0000\n O O2 1.0000 0.0090 0.5063 0.5100 1.0000\n O O3 1.0000 0.0088 0.2474 0.7897 1.0000\n O O4 1.0000 0.5444 0.7666 0.7741 1.0000\n O O5 1.0000 0.4556 0.2334 0.2259 1.0000\n O O6 1.0000 0.9912 0.7526 0.2103 1.0000\n O O7 1.0000 0.9863 0.2260 0.2202 1.0000\n O O8 1.0000 0.5623 0.2937 0.8065 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e402b15c-e760-440a-b80e-3e0e35e77be5", "mp_id": "mp-1178085", "action_prompt": "Move the atom at index 28 towards the atom at index 13 by 1.5728 angstrom in the cif file.", "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 0.3364 0.3453 0.2379 1.0000\n F F6 1.0000 0.0222 0.3434 0.0132 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 0.4820 0.4914 0.0128 1.0000\n F F10 1.0000 0.1338 0.5001 0.7384 1.0000\n F F11 1.0000 0.8459 0.4939 0.4062 1.0000\n F F12 1.0000 0.5054 0.5075 0.5137 1.0000\n F F13 1.0000 0.3472 0.6614 0.2613 1.0000\n F F14 1.0000 0.0375 0.6653 0.0066 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": "MoveTowardsAtomAction", "problem_id": "ee1e8e8e-e294-4e56-97e1-4c40b3fe387a", "mp_id": "mp-1178148", "action_prompt": "Move the atom at index 15 towards the atom at index 10 by 0.3700 angstrom in the cif file.", "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 0.9938 0.9971 0.2693 1.0000\n K K2 1.0000 0.9972 0.0033 0.7673 1.0000\n Li Li1 1.0000 0.5914 0.2988 0.2507 1.0000\n Li Li2 1.0000 0.2957 0.6978 0.7491 1.0000\n W W1 1.0000 0.9950 0.4975 0.4980 1.0000\n W W2 1.0000 0.9952 0.4962 0.0019 1.0000\n W W3 1.0000 0.4973 0.5030 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 0.9954 0.4963 0.7499 1.0000\n O O2 1.0000 0.7956 0.2160 0.0085 1.0000\n O O3 1.0000 0.7984 0.2161 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 0.8086 0.5748 0.0504 1.0000\n O O7 1.0000 0.4240 0.2045 0.0167 1.0000\n O O8 1.0000 0.4238 0.2207 0.4826 1.0000\n O O9 1.0000 0.4977 0.4955 0.7572 1.0000\n O O10 1.0000 0.4992 0.5038 0.2423 1.0000\n O O11 1.0000 0.5836 0.8007 0.9898 1.0000\n O O12 1.0000 0.5836 0.7846 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 0.2045 0.7802 0.5145 1.0000\n O O18 1.0000 0.0024 0.5045 0.2501 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e08edc1e-8e09-4b56-90e9-086ce6d1af74", "mp_id": "mp-1178259", "action_prompt": "Move the atom at index 37 towards the atom at index 39 by 0.2303 angstrom in the cif file.", "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 0.3762 0.1264 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 0.1203 0.1275 0.6265 1.0000\n Co Co2 1.0000 0.1244 0.3796 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 0.1072 0.9001 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 0.1144 0.3925 0.1078 1.0000\n O O6 1.0000 0.1370 0.3599 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 0.3594 0.1388 0.6403 1.0000\n O O10 1.0000 0.3579 0.3629 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 0.3900 0.1101 0.1088 1.0000\n O O16 1.0000 0.3911 0.8904 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 0.6358 0.1556 0.3835 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 0.8849 0.1149 0.6141 1.0000\n O O31 1.0000 0.8930 0.3940 0.8892 1.0000\n O O32 1.0000 0.8986 0.6268 0.1058 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ef987094-ab1e-47d8-a939-8010904c5183", "mp_id": "mp-1178586", "action_prompt": "Move the atom at index 4 towards the atom at index 23 by 1.0490 angstrom in the cif file.", "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 0.2617 0.2929 0.5293 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 0.7377 0.1246 0.6580 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 0.7987 0.3883 0.4707 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 0.7057 0.1101 0.5259 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 0.7579 0.3704 0.3481 1.0000\n O O59 1.0000 0.4623 0.4623 0.5460 1.0000\n O O60 1.0000 0.0341 0.0341 0.4612 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a0ce877d-5a74-4b3e-a466-a616cc1558aa", "mp_id": "mp-1180130", "action_prompt": "Move the atom at index 15 towards the atom at index 2 by 1.7631 angstrom in the cif file.", "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 0.5034 0.4901 0.1379 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 0.9706 0.2015 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": "MoveTowardsAtomAction", "problem_id": "5edd642e-4d3a-440c-b439-05348cbbdd95", "mp_id": "mp-1180252", "action_prompt": "Move the atom at index 17 towards the atom at index 11 by 1.4967 angstrom in the cif file.", "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 0.2678 0.4557 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 0.8205 0.4485 0.3344 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "447a37db-d51d-480d-b8d7-27ab8ff27640", "mp_id": "mp-1180744", "action_prompt": "Move the atom at index 14 towards the atom at index 17 by 1.1964 angstrom in the cif file.", "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 0.8203 0.5170 0.7076 1.0000\n Mg Mg4 1.0000 0.4830 0.1797 0.7924 1.0000\n Cu Cu1 1.0000 0.1013 0.7883 0.5387 1.0000\n Cu Cu2 1.0000 0.2117 0.8987 0.9613 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 0.5955 0.6159 0.7324 1.0000\n O O4 1.0000 0.3841 0.4045 0.7676 1.0000\n O O5 1.0000 0.5845 0.4293 0.2727 1.0000\n O O6 1.0000 0.3152 0.6848 0.7500 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 0.8461 0.9774 0.4075 1.0000\n O O12 1.0000 0.0226 0.1539 0.0925 1.0000\n O O13 1.0000 0.1539 0.0226 0.5925 1.0000\n O O14 1.0000 0.9774 0.8461 0.9075 1.0000\n O O15 1.0000 0.9724 0.5841 0.4513 1.0000\n O O16 1.0000 0.4159 0.0276 0.0487 1.0000\n O O17 1.0000 0.0276 0.4159 0.5487 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 0.2624 0.0374 0.7344 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "dda490df-8d1b-445d-92e2-1ae3005fac5c", "mp_id": "mp-1180763", "action_prompt": "Move the atom at index 19 towards the atom at index 29 by 2.1787 angstrom in the cif file.", "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 0.9975 0.8621 0.1353 1.0000\n Nb Nb2 1.0000 0.2870 0.1210 0.1181 1.0000\n Nb Nb3 1.0000 0.0044 0.1310 0.1303 1.0000\n Nb Nb4 1.0000 0.7104 0.8769 0.8793 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 0.5614 0.9257 0.9335 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 0.9970 0.7559 0.2387 1.0000\n O O2 1.0000 0.3733 0.2032 0.3894 1.0000\n O O3 1.0000 0.0100 0.2353 0.2338 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 0.1574 0.0570 0.2141 1.0000\n O O10 1.0000 0.8401 0.7826 0.9435 1.0000\n O O11 1.0000 0.8651 0.1096 0.9453 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": "MoveTowardsAtomAction", "problem_id": "3152ce64-2f38-49a1-b62a-98f59843fa4e", "mp_id": "mp-1181255", "action_prompt": "Move the atom at index 89 towards the atom at index 3 by 2.9159 angstrom in the cif file.", "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 0.8155 0.4263 0.6187 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 0.6802 0.6730 0.5201 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 0.8870 0.6748 0.4402 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 0.8545 0.6340 0.3348 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 0.8309 0.8234 0.3607 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 0.0248 0.6637 0.5159 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 0.3645 0.5194 0.3973 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": "MoveTowardsAtomAction", "problem_id": "5cc63dba-c13c-4419-b4fe-bff891c00ecb", "mp_id": "mp-1181584", "action_prompt": "Move the atom at index 37 towards the atom at index 32 by 0.7820 angstrom in the cif file.", "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 0.7994 0.3147 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 0.0241 0.2415 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 0.9595 0.2005 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 0.5129 0.9450 0.3614 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": "MoveTowardsAtomAction", "problem_id": "3f1e1e83-5010-44e2-90de-6ae12b0e1183", "mp_id": "mp-1182011", "action_prompt": "Move the atom at index 26 towards the atom at index 13 by 2.3235 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 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 0.0505 0.6073 0.1266 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 0.2213 0.2530 0.4110 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": "MoveTowardsAtomAction", "problem_id": "371b5727-a91a-4db2-8a11-ca6f8d73780c", "mp_id": "mp-1182045", "action_prompt": "Move the atom at index 38 towards the atom at index 29 by 2.6753 angstrom in the cif file.", "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 0.7191 0.7401 0.9687 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 0.7672 0.8980 0.1230 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 0.7917 0.4413 0.3698 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": "MoveTowardsAtomAction", "problem_id": "10653afb-d2f0-479b-abdb-75a3cfa6a604", "mp_id": "mp-1182066", "action_prompt": "Move the atom at index 65 towards the atom at index 4 by 1.3012 angstrom in the cif file.", "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 0.4407 0.9158 0.8738 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 0.5799 0.1183 0.6208 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 0.3816 0.7612 0.8350 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": "MoveTowardsAtomAction", "problem_id": "cace512c-594c-4885-968a-bdfd5bda6877", "mp_id": "mp-1182302", "action_prompt": "Move the atom at index 32 towards the atom at index 29 by 1.5364 angstrom in the cif file.", "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 0.8359 0.3618 0.1032 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 0.4836 0.4159 0.4518 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": "MoveTowardsAtomAction", "problem_id": "1b0a238b-8842-41b4-b855-ec4f3d020d31", "mp_id": "mp-1182516", "action_prompt": "Move the atom at index 1 towards the atom at index 7 by 1.5447 angstrom in the cif file.", "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 0.1240 0.9089 1.0000\n Co Co2 1.0000 0.5277 0.9084 0.2225 1.0000\n Co Co3 1.0000 0.2500 0.6716 0.4819 1.0000\n Co Co4 1.0000 0.7500 0.3284 0.5181 1.0000\n Mo Mo1 1.0000 0.7500 0.7243 0.7214 1.0000\n Mo Mo2 1.0000 0.2500 0.2757 0.2786 1.0000\n Mo Mo3 1.0000 0.2500 0.0658 0.6723 1.0000\n Mo Mo4 1.0000 0.7500 0.9342 0.3277 1.0000\n Mo Mo5 1.0000 0.7500 0.5766 0.1120 1.0000\n Mo Mo6 1.0000 0.2500 0.4234 0.8880 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bde2a8fb-18a7-448e-b391-146ebfa7ad6b", "mp_id": "mp-1182952", "action_prompt": "Move the atom at index 0 towards the atom at index 7 by 1.0672 angstrom in the cif file.", "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 0.0509 1.0000\n Ag Ag2 1.0000 0.6667 0.3333 0.3306 1.0000\n Ag Ag3 1.0000 0.3333 0.6667 0.6694 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "4cc1c85d-1140-424a-9ec5-0881b6370758", "mp_id": "mp-1182993", "action_prompt": "Move the atom at index 32 towards the atom at index 24 by 0.5046 angstrom in the cif file.", "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 0.8191 0.6050 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 0.6896 0.3999 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 0.5328 0.3462 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 0.4076 0.2207 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 0.4548 0.2117 0.3691 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": "MoveTowardsAtomAction", "problem_id": "69ac475f-3443-4e5d-ad9f-97a53c64fde6", "mp_id": "mp-1185691", "action_prompt": "Move the atom at index 15 towards the atom at index 2 by 0.2342 angstrom in the cif file.", "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 0.9948 0.9948 0.0067 1.0000\n Mg Mg2 1.0000 0.6943 0.6943 0.7027 1.0000\n Mg Mg3 1.0000 0.0101 0.0101 0.6485 1.0000\n Mg Mg4 1.0000 0.6152 0.6152 0.3309 1.0000\n Mg Mg5 1.0000 0.3340 0.5829 0.0148 1.0000\n Mg Mg6 1.0000 0.4079 0.7139 0.5970 1.0000\n Mg Mg7 1.0000 0.9989 0.3173 0.3995 1.0000\n Mg Mg8 1.0000 0.0036 0.3542 0.0036 1.0000\n Mg Mg9 1.0000 0.2975 0.6773 0.3099 1.0000\n Mg Mg10 1.0000 0.6032 0.0068 0.6767 1.0000\n Mg Mg11 1.0000 0.0068 0.6032 0.6767 1.0000\n Mg Mg12 1.0000 0.6773 0.2975 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 0.5576 0.3197 0.0428 1.0000\n Al Al1 1.0000 0.1837 0.1837 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 0.6353 0.0058 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 0.0013 0.8153 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": "MoveTowardsAtomAction", "problem_id": "1c658273-87fc-4bf0-b5f1-f39c0eb6c3c9", "mp_id": "mp-1185729", "action_prompt": "Move the atom at index 21 towards the atom at index 16 by 2.3379 angstrom in the cif file.", "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 0.3310 0.3310 0.3310 1.0000\n Mg Mg3 1.0000 0.7139 0.3141 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 0.3998 0.0000 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 0.6859 0.3998 0.0000 1.0000\n Mg Mg10 1.0000 0.3141 0.7139 0.3141 1.0000\n Mg Mg11 1.0000 0.3141 0.3141 0.7139 1.0000\n Mg Mg12 1.0000 0.6859 0.0000 0.3998 1.0000\n Mg Mg13 1.0000 0.0000 0.6690 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 0.0000 0.3998 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 0.8217 0.6381 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 0.4095 0.5274 0.4095 1.0000\n Al Al6 1.0000 0.8163 0.1783 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 0.1837 0.0000 0.3619 1.0000\n Al Al10 1.0000 0.3619 0.0000 0.1837 1.0000\n Al Al11 1.0000 0.6381 0.6381 0.8217 1.0000\n Al Al12 1.0000 0.0000 0.1837 0.3619 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cb3aa95e-763b-455d-b29f-ccf737a9a125", "mp_id": "mp-1185730", "action_prompt": "Move the atom at index 3 towards the atom at index 25 by 1.7827 angstrom in the cif file.", "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 0.0003 0.0003 0.6549 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.2842 1.0000\n Mg Mg4 1.0000 0.2057 0.3361 0.5255 1.0000\n Mg Mg5 1.0000 0.6856 0.3977 0.0005 1.0000\n Mg Mg6 1.0000 0.5967 0.2842 0.5967 1.0000\n Mg Mg7 1.0000 0.0005 0.6856 0.3977 1.0000\n Mg Mg8 1.0000 0.0003 0.6549 0.0003 1.0000\n Mg Mg9 1.0000 0.3977 0.0005 0.6856 1.0000\n Mg Mg10 1.0000 0.7167 0.3181 0.3181 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 0.6856 0.0005 0.3977 1.0000\n Mg Mg15 1.0000 0.2842 0.5967 0.5967 1.0000\n Mg Mg16 1.0000 0.3977 0.6856 0.0005 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 0.8147 0.6298 0.6298 1.0000\n Al Al6 1.0000 0.3676 0.0082 0.1892 1.0000\n Al Al7 1.0000 0.1814 0.8138 0.8138 1.0000\n Al Al8 1.0000 0.8138 0.1814 0.8138 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 0.0082 0.1892 0.3676 1.0000\n Al Al12 1.0000 0.1892 0.3676 0.0082 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4f5ab852-05a9-478f-8224-e697566466c2", "mp_id": "mp-1186069", "action_prompt": "Move the atom at index 0 towards the atom at index 4 by 2.4077 angstrom in the cif file.", "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 0.6476 0.8582 0.2500 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.1477 0.1912 0.2500 1.0000\n Mo Mo2 1.0000 0.8523 0.8088 0.7500 1.0000\n Mo Mo3 1.0000 0.8088 0.9564 0.2500 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 0.1912 0.0436 0.7500 1.0000\n Se Se1 1.0000 0.9136 0.2950 0.2500 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 0.6185 0.9134 0.7500 1.0000\n Se Se6 1.0000 0.2950 0.3815 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "98f016d1-e237-4b8c-9aa5-d8e5f8bfe301", "mp_id": "mp-1188168", "action_prompt": "Move the atom at index 8 towards the atom at index 1 by 2.5798 angstrom in the cif file.", "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 0.1348 0.5471 0.4815 1.0000\n O O2 1.0000 0.2291 0.4465 0.2681 1.0000\n O O3 1.0000 0.7709 0.9465 0.2319 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 0.1386 0.1390 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": "MoveTowardsAtomAction", "problem_id": "b4d40294-0fed-422b-bb51-79f552c160dd", "mp_id": "mp-1188839", "action_prompt": "Move the atom at index 7 towards the atom at index 3 by 0.8548 angstrom in the cif file.", "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 0.6667 0.3333 0.5577 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 0.0000 0.0000 0.6652 1.0000\n Nb Nb7 1.0000 0.0000 0.0000 0.8348 1.0000\n Nb Nb8 1.0000 0.0922 0.1844 0.1354 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 0.0000 0.0000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "3a980c42-d1ae-428a-aa6b-bf1cc47bbba2", "mp_id": "mp-1189137", "action_prompt": "Move the atom at index 14 towards the atom at index 2 by 0.1762 angstrom in the cif file.", "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 0.9210 0.6720 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 0.7958 0.3604 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 0.8556 0.8395 0.3910 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": "MoveTowardsAtomAction", "problem_id": "143c9a74-b57c-402e-955a-f2d79e419747", "mp_id": "mp-1189325", "action_prompt": "Move the atom at index 18 towards the atom at index 2 by 0.3442 angstrom in the cif file.", "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 0.3746 0.4270 0.8822 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 0.0305 0.1048 0.8899 1.0000\n B B3 1.0000 0.8217 0.8526 0.9909 1.0000\n B B4 1.0000 0.8173 0.5271 0.8030 1.0000\n B B5 1.0000 0.4357 0.9295 0.9525 1.0000\n O O1 1.0000 0.2357 0.1204 0.8890 1.0000\n O O2 1.0000 0.8333 0.2922 0.8477 1.0000\n O O3 1.0000 0.0323 0.8960 0.9376 1.0000\n O O4 1.0000 0.2861 0.4776 0.1352 1.0000\n O O5 1.0000 0.5447 0.6895 0.8520 1.0000\n O O6 1.0000 0.9357 0.5981 0.9099 1.0000\n O O7 1.0000 0.4636 0.3746 0.6320 1.0000\n O O8 1.0000 0.3875 0.8780 0.4533 1.0000\n O O9 1.0000 0.7177 0.8825 0.1992 1.0000\n O O10 1.0000 0.3434 0.9270 0.1538 1.0000\n O O11 1.0000 0.6248 0.0060 0.9096 1.0000\n F F1 1.0000 0.8970 0.5393 0.5798 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bf17436d-89a2-4c3a-9727-b8dcdf105ee6", "mp_id": "mp-1189617", "action_prompt": "Move the atom at index 0 towards the atom at index 16 by 1.3629 angstrom in the cif file.", "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 0.7204 0.1470 0.1390 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 0.3750 0.2500 0.6250 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 0.7500 0.8750 0.1250 1.0000\n Cu Cu5 1.0000 0.6250 0.3750 0.2500 1.0000\n Cu Cu6 1.0000 0.8750 0.1250 0.7500 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": "MoveTowardsAtomAction", "problem_id": "25b7682d-b235-4981-a718-24c96104f693", "mp_id": "mp-1190360", "action_prompt": "Move the atom at index 15 towards the atom at index 22 by 0.5137 angstrom in the cif file.", "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 0.6497 0.1869 0.2211 1.0000\n Ca Ca4 1.0000 0.8503 0.1869 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 0.0001 0.1769 0.2552 1.0000\n O O3 1.0000 0.5001 0.8231 0.2448 1.0000\n O O4 1.0000 0.9999 0.8231 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 0.6612 0.8292 0.5822 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 0.6020 0.6577 0.0198 1.0000\n O O12 1.0000 0.8980 0.6577 0.5198 1.0000\n O O13 1.0000 0.2897 0.6001 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 0.7897 0.3999 0.8861 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2c386edb-60f5-4721-bfc9-33a9b2cf5cd5", "mp_id": "mp-1190450", "action_prompt": "Move the atom at index 14 towards the atom at index 10 by 0.6576 angstrom in the cif file.", "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 0.2011 0.4534 0.3104 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 0.4559 0.2055 0.8570 1.0000\n O O8 1.0000 0.2062 0.4563 0.9445 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 0.9015 0.1808 0.1222 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": "MoveTowardsAtomAction", "problem_id": "860cf454-0bd7-4d97-ab2d-a66a6bc0881b", "mp_id": "mp-1190471", "action_prompt": "Move the atom at index 9 towards the atom at index 3 by 2.9857 angstrom in the cif file.", "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 0.4117 0.5883 0.2500 1.0000\n Ba Ba2 1.0000 0.5883 0.4117 0.7500 1.0000\n Sn Sn1 1.0000 0.8651 0.1349 0.2500 1.0000\n Sn Sn2 1.0000 0.1349 0.8651 0.7500 1.0000\n Sn Sn3 1.0000 0.2393 0.1475 0.2500 1.0000\n Sn Sn4 1.0000 0.1475 0.2393 0.7500 1.0000\n Sn Sn5 1.0000 0.7607 0.8525 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 0.6376 0.3624 0.7500 1.0000\n Sn Sn9 1.0000 0.4863 0.1329 0.2500 1.0000\n Sn Sn10 1.0000 0.1329 0.4863 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 0.9620 0.0380 0.2500 1.0000\n Ru Ru6 1.0000 0.0380 0.9620 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "188c11e4-7fb9-48b2-85d6-a7ca0d97b563", "mp_id": "mp-1190593", "action_prompt": "Move the atom at index 17 towards the atom at index 22 by 0.2453 angstrom in the cif file.", "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 0.0000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.6944 0.2500 0.2489 1.0000\n Mn Mn6 1.0000 0.1944 0.2500 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 0.9482 0.0599 0.2257 1.0000\n O O6 1.0000 0.4892 0.4401 0.2703 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 0.9482 0.4401 0.2257 1.0000\n O O12 1.0000 0.4482 0.0599 0.2743 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "01d63752-25ed-484a-8741-06349764a220", "mp_id": "mp-1190765", "action_prompt": "Move the atom at index 20 towards the atom at index 14 by 2.4812 angstrom in the cif file.", "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 0.7155 0.7155 0.0000 1.0000\n Nd Nd2 1.0000 0.2845 0.0000 0.2845 1.0000\n Nd Nd3 1.0000 0.0000 0.2845 0.2845 1.0000\n Nd Nd4 1.0000 0.2845 0.2845 0.0000 1.0000\n Nd Nd5 1.0000 0.7155 0.0000 0.7155 1.0000\n Nd Nd6 1.0000 0.0000 0.7155 0.7155 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 0.0000 0.6693 0.3307 1.0000\n Ni Ni4 1.0000 0.6693 0.3307 0.0000 1.0000\n Ni Ni5 1.0000 0.3307 0.6614 0.3307 1.0000\n Ni Ni6 1.0000 0.0000 0.3307 0.6693 1.0000\n Ni Ni7 1.0000 0.3307 0.6693 0.0000 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 0.4980 0.5019 0.4980 1.0000\n Ni Ni12 1.0000 0.3386 0.6693 0.6693 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "42f474ab-6688-4740-b95d-b6f7410b1b5d", "mp_id": "mp-1190906", "action_prompt": "Move the atom at index 7 towards the atom at index 9 by 1.4016 angstrom in the cif file.", "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 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N1 1.0000 0.8401 0.7527 0.8078 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 0.7527 0.3078 1.0000\n O O1 1.0000 0.8550 0.9761 0.7516 1.0000\n O O2 1.0000 0.4140 0.2177 0.6473 1.0000\n O O3 1.0000 0.1450 0.0239 0.2484 1.0000\n O O4 1.0000 0.6450 0.9761 0.2516 1.0000\n O O5 1.0000 0.9310 0.5824 0.7402 1.0000\n O O6 1.0000 0.4310 0.4176 0.7598 1.0000\n O O7 1.0000 0.0690 0.4176 0.2598 1.0000\n O O8 1.0000 0.5690 0.5824 0.2402 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 0.7899 0.0385 1.0000\n O O14 1.0000 0.7482 0.2101 0.4615 1.0000\n O O15 1.0000 0.7518 0.2101 0.9615 1.0000\n O O16 1.0000 0.2518 0.7899 0.5385 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c51b0a54-6fba-4891-92e0-cd63d0783538", "mp_id": "mp-1191263", "action_prompt": "Move the atom at index 17 towards the atom at index 2 by 1.6989 angstrom in the cif file.", "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 0.2500 0.0582 0.2301 1.0000\n Ce Ce3 1.0000 0.7500 0.5582 0.2699 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 0.7500 0.1149 0.4832 1.0000\n In In4 1.0000 0.7500 0.3851 0.9832 1.0000\n In In5 1.0000 0.2500 0.1595 0.8953 1.0000\n In In6 1.0000 0.2500 0.3405 0.3953 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 0.2500 0.3534 0.1199 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 0.5224 0.6514 0.2580 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 0.7500 0.1048 0.0265 1.0000\n Pd Pd12 1.0000 0.7500 0.3952 0.5265 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ddc84ad3-ed05-41f2-8f28-046614fb5f87", "mp_id": "mp-1191575", "action_prompt": "Move the atom at index 12 towards the atom at index 10 by 2.0518 angstrom in the cif file.", "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 0.6495 0.6495 0.7805 1.0000\n Cr Cr1 1.0000 0.8650 0.8650 0.0071 1.0000\n Cr Cr2 1.0000 0.1350 0.1350 0.9929 1.0000\n Cr Cr3 1.0000 0.8902 0.8902 0.5814 1.0000\n Cr Cr4 1.0000 0.1098 0.1098 0.4186 1.0000\n O O1 1.0000 0.0959 0.7207 0.0873 1.0000\n O O2 1.0000 0.2793 0.9041 0.9127 1.0000\n O O3 1.0000 0.9041 0.2793 0.9127 1.0000\n O O4 1.0000 0.7207 0.0959 0.0873 1.0000\n O O5 1.0000 0.8975 0.6373 0.8458 1.0000\n O O6 1.0000 0.1072 0.1072 0.2019 1.0000\n O O7 1.0000 0.1638 0.7372 0.4863 1.0000\n O O8 1.0000 0.2628 0.8362 0.5137 1.0000\n O O9 1.0000 0.8362 0.2628 0.5137 1.0000\n O O10 1.0000 0.7372 0.1638 0.4863 1.0000\n O O11 1.0000 0.7511 0.7511 0.0426 1.0000\n O O12 1.0000 0.2489 0.2489 0.9574 1.0000\n O O13 1.0000 0.7790 0.7790 0.5311 1.0000\n O O14 1.0000 0.2210 0.2210 0.4689 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0982e989-c020-4f63-8d7e-b55f281cb105", "mp_id": "mp-1191633", "action_prompt": "Move the atom at index 15 towards the atom at index 10 by 2.9522 angstrom in the cif file.", "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 0.0000 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 0.5000 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 0.4119 0.3289 0.6444 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": "MoveTowardsAtomAction", "problem_id": "4da57e2d-a261-4739-802d-84539d6fbc4e", "mp_id": "mp-1191681", "action_prompt": "Move the atom at index 10 towards the atom at index 0 by 2.7942 angstrom in the cif file.", "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 0.0000 0.6665 0.3336 1.0000\n Eu Eu2 1.0000 0.5000 0.3336 0.6666 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 0.0000 0.2706 0.1520 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 0.0314 0.6634 0.3158 1.0000\n Co Co10 1.0000 0.5000 0.1323 0.8959 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 0.0000 0.1100 0.7076 1.0000\n P P2 1.0000 0.0000 0.2923 0.4024 1.0000\n P P3 1.0000 0.0000 0.5977 0.8899 1.0000\n P P4 1.0000 0.5000 0.7090 0.6019 1.0000\n P P5 1.0000 0.5000 0.3983 0.1070 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": "MoveTowardsAtomAction", "problem_id": "e9b183d4-f372-45ec-9ee6-2a08fe3132f3", "mp_id": "mp-1192077", "action_prompt": "Move the atom at index 11 towards the atom at index 19 by 2.9621 angstrom in the cif file.", "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 0.2500 0.3726 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 0.0178 0.4400 0.3249 1.0000\n C C5 1.0000 0.2500 0.2105 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 0.3913 0.2076 0.8644 1.0000\n C C16 1.0000 0.1087 0.7076 0.6356 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5a96cccc-2560-4a16-811c-a4b78e9768b1", "mp_id": "mp-1192111", "action_prompt": "Move the atom at index 1 towards the atom at index 16 by 2.9026 angstrom in the cif file.", "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 0.4465 0.6605 0.4162 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 0.2356 0.5139 1.0000\n W W2 1.0000 0.8232 0.7644 0.4861 1.0000\n W W3 1.0000 0.1768 0.7644 0.9861 1.0000\n W W4 1.0000 0.8232 0.2356 0.0139 1.0000\n O O1 1.0000 0.6276 0.7890 0.6099 1.0000\n O O2 1.0000 0.3724 0.2110 0.3901 1.0000\n O O3 1.0000 0.6276 0.2110 0.8901 1.0000\n O O4 1.0000 0.3724 0.7890 0.1099 1.0000\n O O5 1.0000 0.3726 0.2704 0.6360 1.0000\n O O6 1.0000 0.6274 0.7296 0.3640 1.0000\n O O7 1.0000 0.3726 0.7296 0.8640 1.0000\n O O8 1.0000 0.6274 0.2704 0.1360 1.0000\n O O9 1.0000 0.0848 0.8500 0.6123 1.0000\n O O10 1.0000 0.9152 0.1500 0.3877 1.0000\n O O11 1.0000 0.0848 0.1500 0.8877 1.0000\n O O12 1.0000 0.9152 0.8500 0.1123 1.0000\n O O13 1.0000 0.8900 0.3502 0.5976 1.0000\n O O14 1.0000 0.1100 0.6498 0.4024 1.0000\n O O15 1.0000 0.8900 0.6498 0.9024 1.0000\n O O16 1.0000 0.1100 0.3502 0.0976 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3fa24920-8079-461b-a14f-54f24a856b6a", "mp_id": "mp-1192527", "action_prompt": "Move the atom at index 18 towards the atom at index 27 by 0.1208 angstrom in the cif file.", "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 0.7039 0.2961 0.2500 1.0000\n Cd Cd6 1.0000 0.2961 0.7039 0.7500 1.0000\n P P1 1.0000 0.7772 0.2228 0.3874 1.0000\n P P2 1.0000 0.2195 0.7805 0.6185 1.0000\n P P3 1.0000 0.7805 0.2195 0.1185 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 0.4303 0.5697 0.2500 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": "MoveTowardsAtomAction", "problem_id": "b901a034-ffaa-4ce3-be56-d78868a376fd", "mp_id": "mp-1192550", "action_prompt": "Move the atom at index 22 towards the atom at index 15 by 0.3806 angstrom in the cif file.", "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 0.7500 0.8926 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 0.7269 0.7179 0.4465 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": "MoveTowardsAtomAction", "problem_id": "c207f8fb-24f8-4edd-8914-27c601264d59", "mp_id": "mp-1192556", "action_prompt": "Move the atom at index 13 towards the atom at index 24 by 2.0692 angstrom in the cif file.", "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 0.7778 0.0079 0.5812 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 0.7495 0.1816 0.6198 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": "MoveTowardsAtomAction", "problem_id": "9d89b3a9-1e5b-46ac-a157-8cb6f6162390", "mp_id": "mp-1192588", "action_prompt": "Move the atom at index 6 towards the atom at index 20 by 0.5979 angstrom in the cif file.", "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 0.2500 0.0278 0.8442 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 0.7500 0.3280 0.9383 1.0000\n W W2 1.0000 0.2500 0.6720 0.0617 1.0000\n W W3 1.0000 0.7264 0.2407 0.4067 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 0.2500 0.8291 0.9114 1.0000\n O O5 1.0000 0.7500 0.0087 0.2877 1.0000\n O O6 1.0000 0.2500 0.9913 0.7123 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 0.0172 0.1509 0.8735 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": "MoveTowardsAtomAction", "problem_id": "e2840232-3599-411e-a24b-afb7693bf40c", "mp_id": "mp-1192755", "action_prompt": "Move the atom at index 8 towards the atom at index 2 by 1.5635 angstrom in the cif file.", "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 0.8193 0.2175 0.3737 1.0000\n Nd Nd3 1.0000 0.8212 0.6245 0.8442 1.0000\n Nd Nd4 1.0000 0.3211 0.8413 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 0.6329 0.8497 0.9354 1.0000\n Fe Fe2 1.0000 0.0092 0.0024 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": "MoveTowardsAtomAction", "problem_id": "e33a6b6e-261c-4591-bcfa-4b29f9f1475c", "mp_id": "mp-1192984", "action_prompt": "Move the atom at index 6 towards the atom at index 17 by 1.9843 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.6410 0.0000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.6410 0.0000 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.6410 1.0000\n Al Al5 1.0000 0.3590 0.3590 0.3590 1.0000\n Re Re1 1.0000 0.3985 0.6804 0.0000 1.0000\n Re Re2 1.0000 0.4680 0.2263 0.0867 1.0000\n Re Re3 1.0000 0.3985 0.0000 0.6804 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 0.3196 0.7182 0.3196 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 0.6804 0.0000 0.3985 1.0000\n Re Re10 1.0000 0.6015 0.6015 0.2818 1.0000\n Re Re11 1.0000 0.2818 0.6015 0.6015 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 0.8084 0.1833 0.8084 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 0.6251 0.6251 0.8167 1.0000\n Re Re23 1.0000 0.8167 0.6251 0.6251 1.0000\n Re Re24 1.0000 0.6251 0.8167 0.6251 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b8c6c793-61f4-4082-aeb2-ca04617bb896", "mp_id": "mp-1193276", "action_prompt": "Move the atom at index 8 towards the atom at index 25 by 2.0932 angstrom in the cif file.", "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 0.5000 0.0000 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 0.8240 0.9091 0.8202 1.0000\n O O5 1.0000 0.6410 0.6250 0.6763 1.0000\n O O6 1.0000 0.9133 0.2352 0.9612 1.0000\n O O7 1.0000 0.0867 0.2648 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 0.2595 0.0294 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 0.5503 0.7697 0.5501 1.0000\n F F2 1.0000 0.5503 0.2697 0.9499 1.0000\n F F3 1.0000 0.4497 0.2303 0.4499 1.0000\n F F4 1.0000 0.4497 0.7303 0.0501 1.0000\n F F5 1.0000 0.3244 0.8973 0.3366 1.0000\n F F6 1.0000 0.3244 0.3973 0.1634 1.0000\n F F7 1.0000 0.6756 0.1027 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": "MoveTowardsAtomAction", "problem_id": "7f3645dc-803d-4024-9e08-c18416602b83", "mp_id": "mp-1193461", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 1.2087 angstrom in the cif file.", "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 0.6120 0.1768 0.2045 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 0.8182 0.7041 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 0.9572 0.9468 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": "MoveTowardsAtomAction", "problem_id": "f1d7b476-ef85-43de-ba45-1a4572b6f1c0", "mp_id": "mp-1193658", "action_prompt": "Move the atom at index 17 towards the atom at index 21 by 0.2545 angstrom in the cif file.", "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 0.3979 0.8623 1.0000\n Y Y4 1.0000 0.4761 0.6021 0.6377 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 0.1618 0.7946 1.0000\n Y Y8 1.0000 0.0878 0.8382 0.7054 1.0000\n Y Y9 1.0000 0.7093 0.7660 0.3473 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 0.7660 0.8473 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 0.7689 0.4658 0.1784 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 0.6731 0.3769 1.0000\n N N2 1.0000 0.0348 0.3269 0.1231 1.0000\n N N3 1.0000 0.4652 0.3269 0.6231 1.0000\n N N4 1.0000 0.9652 0.6731 0.8769 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c51ea047-555e-46e4-916d-22b07694af93", "mp_id": "mp-1193669", "action_prompt": "Move the atom at index 1 towards the atom at index 26 by 1.4498 angstrom in the cif file.", "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 0.7330 0.2670 0.6563 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 0.5443 0.0885 0.2500 1.0000\n Hf Hf17 1.0000 0.5443 0.4557 0.2500 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 0.8898 0.7794 0.2500 1.0000\n Re Re5 1.0000 0.8898 0.1102 0.2500 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 0.3333 0.6667 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "57b4f26f-8c5e-42eb-b684-8e856b276bc2", "mp_id": "mp-1193753", "action_prompt": "Move the atom at index 6 towards the atom at index 11 by 1.9006 angstrom in the cif file.", "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 0.2725 0.7275 0.5000 1.0000\n N N2 1.0000 0.2275 0.7725 0.0000 1.0000\n N N3 1.0000 0.4866 0.1829 0.4183 1.0000\n N N4 1.0000 0.7725 0.2275 0.0000 1.0000\n F F1 1.0000 0.5030 0.5030 0.2457 1.0000\n F F2 1.0000 0.9970 0.9970 0.7457 1.0000\n F F3 1.0000 0.4970 0.4970 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 0.7539 0.7539 0.5024 1.0000\n F F7 1.0000 0.2539 0.2539 0.9976 1.0000\n F F8 1.0000 0.2461 0.2461 0.4976 1.0000\n F F9 1.0000 0.8766 0.6191 0.2713 1.0000\n F F10 1.0000 0.6234 0.8809 0.7713 1.0000\n F F11 1.0000 0.1234 0.3809 0.7287 1.0000\n F F12 1.0000 0.3766 0.1191 0.2287 1.0000\n F F13 1.0000 0.6191 0.8766 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 0.1191 0.3766 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": "MoveTowardsAtomAction", "problem_id": "d6dac7bf-52b5-4299-8ead-a5fe02ec9a5a", "mp_id": "mp-1194315", "action_prompt": "Move the atom at index 20 towards the atom at index 1 by 2.4612 angstrom in the cif file.", "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 0.3843 0.5088 0.4253 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 0.7954 0.0923 0.4115 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 0.2354 0.6482 0.8792 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 0.5474 0.8386 0.0679 1.0000\n P P6 1.0000 0.8386 0.5474 0.0679 1.0000\n P P7 1.0000 0.4195 0.3297 0.4989 1.0000\n P P8 1.0000 0.1614 0.4526 0.5679 1.0000\n P P9 1.0000 0.4037 0.9825 0.2223 1.0000\n P P10 1.0000 0.9825 0.4037 0.2223 1.0000\n P P11 1.0000 0.5963 0.0175 0.7223 1.0000\n P P12 1.0000 0.0175 0.5963 0.7223 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": "MoveTowardsAtomAction", "problem_id": "0afbe1d8-40bf-451b-b053-8240a238c41d", "mp_id": "mp-1194467", "action_prompt": "Move the atom at index 8 towards the atom at index 26 by 0.8013 angstrom in the cif file.", "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 0.7998 0.5997 0.9553 1.0000\n Hf Hf9 1.0000 0.3285 0.2080 0.9035 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 0.0000 0.0000 0.0000 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 Mo Mo1 1.0000 0.8843 0.1157 0.2500 1.0000\n Mo Mo2 1.0000 0.8843 0.7687 0.2500 1.0000\n Mo Mo3 1.0000 0.2313 0.1157 0.2500 1.0000\n Mo Mo4 1.0000 0.1157 0.8843 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": "MoveTowardsAtomAction", "problem_id": "18754467-8e4a-4e52-80c5-ed3491a99042", "mp_id": "mp-1194648", "action_prompt": "Move the atom at index 35 towards the atom at index 21 by 0.3031 angstrom in the cif file.", "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 0.6675 0.4781 0.1180 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 0.7656 0.2187 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 0.9132 0.0036 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 0.7810 0.9427 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": "MoveTowardsAtomAction", "problem_id": "08a27531-17fd-43ab-b644-8ee1a7f24ee4", "mp_id": "mp-1194808", "action_prompt": "Move the atom at index 19 towards the atom at index 14 by 2.8888 angstrom in the cif file.", "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 0.5000 0.5000 0.0000 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.0000 0.5000 0.5000 1.0000\n B B1 1.0000 0.8862 0.7272 0.8110 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 0.3278 0.6207 0.5984 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 0.9933 0.8249 0.7721 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 0.6547 0.5187 0.1786 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 0.7390 0.7561 0.7323 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 0.4157 0.7571 0.1125 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 0.5825 0.4969 0.3505 1.0000\n H H22 1.0000 0.4175 0.9969 0.1495 1.0000\n H H23 1.0000 0.4175 0.5031 0.6495 1.0000\n H H24 1.0000 0.5825 0.0031 0.8505 1.0000\n H H25 1.0000 0.7426 0.4001 0.5583 1.0000\n H H26 1.0000 0.2574 0.9001 0.9417 1.0000\n H H27 1.0000 0.2574 0.5999 0.4417 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 0.2129 0.8586 0.1868 1.0000\n H H31 1.0000 0.2129 0.6414 0.6868 1.0000\n H H32 1.0000 0.7871 0.1414 0.8132 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2715b738-a4e7-45d5-b4d2-a0f557893cb0", "mp_id": "mp-1194897", "action_prompt": "Move the atom at index 35 towards the atom at index 26 by 0.7526 angstrom in the cif file.", "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 0.5789 0.5678 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 0.9036 0.2965 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 0.8263 0.1825 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 0.5720 0.1125 0.1915 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": "MoveTowardsAtomAction", "problem_id": "ed25e65c-41a7-4b4e-85a3-92f4b1a1cdee", "mp_id": "mp-1194954", "action_prompt": "Move the atom at index 0 towards the atom at index 45 by 0.2489 angstrom in the cif file.", "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 0.2589 0.4784 0.3564 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 0.9998 0.6080 1.0000\n Nb Nb6 1.0000 0.6819 0.0002 0.8920 1.0000\n Nb Nb7 1.0000 0.8181 0.0002 0.3920 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 0.1282 0.3882 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 0.7761 0.6366 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 0.7764 0.2488 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 0.6191 0.4429 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 0.6857 0.4409 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 0.6524 0.6353 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 0.8245 0.5603 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 0.8288 0.3820 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 0.9267 0.2498 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 0.9171 0.4147 1.0000\n O O16 1.0000 0.0613 0.0829 0.0853 1.0000\n O O17 1.0000 0.3584 0.6652 0.3967 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 0.0499 0.4293 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": "MoveTowardsAtomAction", "problem_id": "b7b5ee50-604c-4df0-abc6-f9a0b76497d8", "mp_id": "mp-1195087", "action_prompt": "Move the atom at index 16 towards the atom at index 30 by 0.9283 angstrom in the cif file.", "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 0.3827 0.9038 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 0.8284 0.9038 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 0.1716 0.9038 1.0000\n Tl Tl9 1.0000 0.1716 0.1173 0.5962 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 0.8827 0.5962 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 0.3284 0.5962 1.0000\n Tl Tl16 1.0000 0.3827 0.3284 0.0962 1.0000\n Pb Pb1 1.0000 0.0498 0.4051 0.2225 1.0000\n Pb Pb2 1.0000 0.0000 0.5000 0.7113 1.0000\n Pb Pb3 1.0000 0.5000 0.0000 0.7887 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": "MoveTowardsAtomAction", "problem_id": "65e2dd5c-40cd-4f1e-8a36-1643e18223eb", "mp_id": "mp-1195106", "action_prompt": "Move the atom at index 43 towards the atom at index 35 by 2.2522 angstrom in the cif file.", "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 0.3108 0.0521 0.8365 1.0000\n H H3 1.0000 0.1892 0.5521 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 0.0521 0.6892 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 0.5198 0.6271 0.7623 1.0000\n H H10 1.0000 0.0198 0.8729 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 0.3431 0.8690 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 0.8690 0.6569 0.9350 1.0000\n H H31 1.0000 0.3690 0.8431 0.5650 1.0000\n H H32 1.0000 0.1310 0.3431 0.9350 1.0000\n C C1 1.0000 0.6805 0.4698 0.5960 1.0000\n C C2 1.0000 0.1805 0.0302 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 0.0302 0.8195 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 0.2104 0.8497 0.9996 1.0000\n C C11 1.0000 0.2896 0.3497 0.5004 1.0000\n C C12 1.0000 0.8015 0.4746 0.9618 1.0000\n C C13 1.0000 0.6503 0.2896 0.4996 1.0000\n C C14 1.0000 0.8497 0.7896 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 0.0000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "5bf8c02f-6fa6-4233-b6e6-41859fd267b8", "mp_id": "mp-1195319", "action_prompt": "Move the atom at index 0 towards the atom at index 42 by 2.6891 angstrom in the cif file.", "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 0.4279 0.5387 0.2578 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 0.6147 0.1257 0.4315 1.0000\n H H5 1.0000 0.4723 0.7761 0.0169 1.0000\n H H6 1.0000 0.4723 0.7239 0.5169 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 0.3835 0.5056 0.5703 1.0000\n C C7 1.0000 0.6165 0.0056 0.9297 1.0000\n C C8 1.0000 0.6165 0.4944 0.4297 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 0.4164 0.7207 0.5507 1.0000\n N N3 1.0000 0.5836 0.2207 0.9494 1.0000\n N N4 1.0000 0.5836 0.2793 0.4494 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 0.6950 0.4961 0.3835 1.0000\n O O1 1.0000 0.4165 0.1901 0.0508 1.0000\n O O2 1.0000 0.4165 0.3099 0.5508 1.0000\n O O3 1.0000 0.5835 0.8099 0.9492 1.0000\n O O4 1.0000 0.5835 0.6901 0.4492 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": "MoveTowardsAtomAction", "problem_id": "8dd90b13-0986-4a1f-8ed9-58c5d40ab8ed", "mp_id": "mp-1195337", "action_prompt": "Move the atom at index 51 towards the atom at index 14 by 2.7086 angstrom in the cif file.", "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 0.7591 0.6271 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 0.5853 0.6350 0.2835 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5dc83388-0cf7-463e-b65f-113652237a61", "mp_id": "mp-1195540", "action_prompt": "Move the atom at index 19 towards the atom at index 35 by 1.2707 angstrom in the cif file.", "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 0.8069 0.1931 0.7500 1.0000\n Dy Dy5 1.0000 0.8069 0.6137 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 0.4389 0.5611 0.7500 1.0000\n Al Al5 1.0000 0.4389 0.8779 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 0.1624 0.8376 0.5768 1.0000\n Al Al12 1.0000 0.1624 0.3247 0.5769 1.0000\n Al Al13 1.0000 0.6753 0.8376 0.9232 1.0000\n Al Al14 1.0000 0.2046 0.7954 0.8076 1.0000\n Al Al15 1.0000 0.1624 0.3247 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 0.3333 0.6667 0.4909 1.0000\n Al Al21 1.0000 0.3333 0.6667 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 0.0000 0.5000 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 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "272dd366-2053-4d0a-b209-4d7091212130", "mp_id": "mp-1195827", "action_prompt": "Move the atom at index 24 towards the atom at index 2 by 0.2977 angstrom in the cif file.", "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 0.7464 0.7394 0.0000 1.0000\n Sr Sr2 1.0000 0.2536 0.2394 0.5000 1.0000\n Sr Sr3 1.0000 0.2536 0.2606 1.0000 1.0000\n Sr Sr4 1.0000 0.7464 0.7606 0.5000 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 0.7606 0.0827 0.2504 1.0000\n Al Al2 1.0000 0.2394 0.5827 0.2496 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 0.8749 0.2389 0.3532 1.0000\n F F2 1.0000 0.1251 0.7389 0.1468 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 0.4721 0.0612 0.3537 1.0000\n F F6 1.0000 0.5279 0.5612 0.1463 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 0.6181 0.2325 0.1514 1.0000\n F F10 1.0000 0.3819 0.7325 0.3486 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 0.0610 0.0847 0.1792 1.0000\n F F14 1.0000 0.9457 0.5786 0.3492 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 0.9371 0.9467 0.3520 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 0.6031 0.9381 0.1501 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": "MoveTowardsAtomAction", "problem_id": "b1bf4ec6-41ad-4b0b-9aa6-f5fe7f276689", "mp_id": "mp-1195929", "action_prompt": "Move the atom at index 6 towards the atom at index 23 by 0.8637 angstrom in the cif file.", "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 0.5856 0.6253 0.2500 1.0000\n Pb Pb1 1.0000 0.3715 0.6478 0.9035 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 0.3333 0.6667 0.5046 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 0.2570 0.2749 0.2500 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 0.6427 0.5134 0.2500 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 0.6339 0.7275 0.4187 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 0.6339 0.7275 0.0813 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": "MoveTowardsAtomAction", "problem_id": "06dcfdf9-07b8-42f0-a0f4-b49107a5e6ed", "mp_id": "mp-1195965", "action_prompt": "Move the atom at index 20 towards the atom at index 5 by 1.7045 angstrom in the cif file.", "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 0.2612 0.6372 0.3563 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 0.9065 0.6722 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": "MoveTowardsAtomAction", "problem_id": "55a4b58e-c08a-436a-a065-739388bcf99d", "mp_id": "mp-1195967", "action_prompt": "Move the atom at index 11 towards the atom at index 14 by 2.5726 angstrom in the cif file.", "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 0.2294 0.8192 0.4719 1.0000\n U U2 1.0000 0.7706 0.1808 0.5281 1.0000\n P P1 1.0000 0.2393 0.0650 0.2448 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 0.2133 0.2251 0.2943 1.0000\n H H2 1.0000 0.7867 0.7749 0.7057 1.0000\n H H3 1.0000 0.3819 0.4491 0.5488 1.0000\n H H4 1.0000 0.4798 0.2176 0.4100 1.0000\n O O1 1.0000 0.2683 0.0531 0.0854 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 0.5810 0.9288 0.6081 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 0.7452 0.3439 0.3584 1.0000\n O O9 1.0000 0.0632 0.9123 0.2404 1.0000\n O O10 1.0000 0.9368 0.0877 0.7596 1.0000\n O O11 1.0000 0.2384 0.9976 0.6357 1.0000\n O O12 1.0000 0.7616 0.0024 0.3643 1.0000\n O O13 1.0000 0.2360 0.6477 0.3150 1.0000\n O O14 1.0000 0.7640 0.3523 0.6850 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": "MoveTowardsAtomAction", "problem_id": "54353276-79f9-4b2d-a775-472af8e7d849", "mp_id": "mp-1196244", "action_prompt": "Move the atom at index 4 towards the atom at index 64 by 0.6183 angstrom in the cif file.", "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 0.6669 0.3338 0.5000 1.0000\n Mn Mn4 1.0000 0.1669 0.3338 0.0000 1.0000\n Mn Mn5 1.0000 0.3734 0.6436 0.5323 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 0.8360 0.1827 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 0.0319 0.3480 0.6162 1.0000\n Zn Zn3 1.0000 0.5319 0.3480 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 0.1839 0.6520 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 0.8625 0.5000 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 0.0699 0.1586 0.6342 1.0000\n O O7 1.0000 0.5699 0.1586 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 0.7569 0.4956 0.6306 1.0000\n O O15 1.0000 0.2570 0.4956 0.8694 1.0000\n O O16 1.0000 0.2386 0.4956 0.1306 1.0000\n O O17 1.0000 0.2614 0.5044 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 0.7614 0.5044 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 0.7553 0.0000 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 0.0432 0.6515 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 0.8879 0.3267 0.4856 1.0000\n O O34 1.0000 0.4388 0.3267 0.5144 1.0000\n O O35 1.0000 0.9388 0.3267 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 0.5440 0.1586 0.6081 1.0000\n O O43 1.0000 0.0440 0.1586 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": "MoveTowardsAtomAction", "problem_id": "fefcdd6d-d6f4-4deb-9037-ef0e33686be2", "mp_id": "mp-1196468", "action_prompt": "Move the atom at index 15 towards the atom at index 45 by 1.7317 angstrom in the cif file.", "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 0.1534 0.1937 0.6162 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 0.7739 0.8327 0.5892 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 0.2266 0.0870 0.4891 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 0.5917 0.8544 0.1852 1.0000\n O O7 1.0000 0.9273 0.5859 0.5920 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 0.8372 0.9333 0.6388 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 0.5446 0.9019 0.6139 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 0.5001 0.4070 0.6950 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 0.8802 0.2781 0.7097 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 0.2468 0.6397 0.4628 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 0.3318 0.4735 0.5051 1.0000\n O O40 1.0000 0.5265 0.6682 0.9949 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6712e3a8-8de5-4d15-918c-b05e0a65cf4d", "mp_id": "mp-1196513", "action_prompt": "Move the atom at index 30 towards the atom at index 5 by 1.8814 angstrom in the cif file.", "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 0.6551 0.1608 0.8198 1.0000\n Ge Ge6 1.0000 0.6551 0.8392 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 0.5627 0.2982 0.1813 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 0.0000 0.1327 0.1017 1.0000\n Ge Ge24 1.0000 0.0000 0.8673 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": "MoveTowardsAtomAction", "problem_id": "cc93f7e1-00bc-467b-a4ce-c5bda880b6ae", "mp_id": "mp-1196514", "action_prompt": "Move the atom at index 3 towards the atom at index 25 by 0.3010 angstrom in the cif file.", "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 0.6981 0.1618 0.4892 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 0.1024 0.6741 0.7230 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 0.7977 0.4449 0.7236 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": "MoveTowardsAtomAction", "problem_id": "68662d58-0889-48f2-8429-17ab7a60a06b", "mp_id": "mp-1197108", "action_prompt": "Move the atom at index 29 towards the atom at index 56 by 1.2875 angstrom in the cif file.", "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 0.2539 0.1128 0.0080 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 0.2961 0.1585 0.6858 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 0.5173 0.1038 0.8406 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 0.2423 0.4692 0.9335 1.0000\n B B9 1.0000 0.9876 0.1968 0.7192 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 0.7382 0.5954 0.6536 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 0.5341 0.1893 0.7796 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 0.5376 0.1550 0.9208 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 0.1244 0.5490 0.6727 1.0000\n H H15 1.0000 0.3756 0.0490 0.8273 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 0.1512 0.4041 0.9790 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 0.1537 0.4760 0.8500 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 0.3798 0.4202 0.9242 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 0.0159 0.1515 0.6397 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 0.9226 0.1169 0.7656 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 0.8966 0.2909 0.6995 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 0.9878 0.9311 0.8727 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 0.2938 0.3400 0.6297 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "95d17e94-ed32-41cc-8d9d-898752cb8d33", "mp_id": "mp-1197227", "action_prompt": "Move the atom at index 19 towards the atom at index 8 by 2.6523 angstrom in the cif file.", "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 0.1629 0.1629 0.2968 1.0000\n Ni Ni5 1.0000 0.8371 0.8371 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 0.2378 0.4889 0.5059 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 0.9352 0.3006 0.5692 1.0000\n B B8 1.0000 0.3006 0.9352 0.5692 1.0000\n B B9 1.0000 0.0648 0.6994 0.4308 1.0000\n B B10 1.0000 0.6994 0.0648 0.4308 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "df1b616e-55fc-4872-8edf-16b0b58ba058", "mp_id": "mp-1197238", "action_prompt": "Move the atom at index 8 towards the atom at index 21 by 1.5000 angstrom in the cif file.", "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 0.8865 0.3273 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 0.6628 0.8274 0.6529 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 0.7889 0.3922 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 0.7585 0.5922 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 0.6551 0.4633 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": "MoveTowardsAtomAction", "problem_id": "3b346793-367a-47f9-b25c-243fb884d45b", "mp_id": "mp-1197636", "action_prompt": "Move the atom at index 14 towards the atom at index 21 by 2.0322 angstrom in the cif file.", "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 0.7932 0.9352 0.3556 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 0.3873 0.7437 0.7301 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 0.7044 0.0790 0.3484 1.0000\n O O17 1.0000 0.6900 0.8452 0.4616 1.0000\n O O18 1.0000 0.3100 0.1548 0.5384 1.0000\n O O19 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d2b546c7-23ff-47eb-98e8-08fae2809a03", "mp_id": "mp-1197877", "action_prompt": "Move the atom at index 27 towards the atom at index 35 by 1.4074 angstrom in the cif file.", "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 0.8354 0.8780 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 0.3354 0.1220 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 0.6646 0.8780 1.0000\n La La9 1.0000 0.4961 0.3180 0.9095 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 0.1820 0.9095 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 0.6646 0.5113 0.0915 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": "MoveTowardsAtomAction", "problem_id": "7e1d9fb5-7475-4219-8ce1-e0a2ab56741e", "mp_id": "mp-1198057", "action_prompt": "Move the atom at index 24 towards the atom at index 33 by 1.8057 angstrom in the cif file.", "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 0.5393 0.4282 0.1373 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 0.1865 0.3833 0.6642 1.0000\n O O14 1.0000 0.7373 0.7914 0.2471 1.0000\n O O15 1.0000 0.7373 0.2914 0.7529 1.0000\n O O16 1.0000 0.2373 0.7086 0.2471 1.0000\n O O17 1.0000 0.3267 0.7009 0.7210 1.0000\n O O18 1.0000 0.8267 0.2991 0.2790 1.0000\n O O19 1.0000 0.8267 0.7991 0.7210 1.0000\n O O20 1.0000 0.3267 0.2009 0.2790 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 0.5221 0.5512 0.3773 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9f4f9963-063d-4c9f-8363-277be3b421aa", "mp_id": "mp-1198140", "action_prompt": "Move the atom at index 3 towards the atom at index 10 by 2.2675 angstrom in the cif file.", "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 0.8423 0.6207 0.4808 1.0000\n V V3 1.0000 0.4609 0.5460 0.7096 1.0000\n V V4 1.0000 0.5976 0.4164 0.4287 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": "MoveTowardsAtomAction", "problem_id": "d06a73a3-2f7e-4481-a370-8d783c88a571", "mp_id": "mp-1198411", "action_prompt": "Move the atom at index 17 towards the atom at index 39 by 2.5485 angstrom in the cif file.", "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 0.0000 0.0000 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 0.7706 0.4351 0.1596 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 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "bddf3f94-4f07-4dd3-8b23-2c2f6411e729", "mp_id": "mp-1198574", "action_prompt": "Move the atom at index 71 towards the atom at index 65 by 1.7476 angstrom in the cif file.", "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 0.7167 0.6635 0.7616 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 0.4228 0.6895 0.4707 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 0.7209 0.8964 0.8023 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 0.4791 0.7620 0.4964 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 0.4221 0.8329 0.4075 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 0.5497 0.5388 0.7981 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": "MoveTowardsAtomAction", "problem_id": "0f04e621-ccb4-47b5-91df-9639fe311358", "mp_id": "mp-1198593", "action_prompt": "Move the atom at index 3 towards the atom at index 19 by 2.4587 angstrom in the cif file.", "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 0.0306 0.3361 0.2173 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 0.1967 0.7844 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 0.1967 0.7844 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 0.9945 0.7470 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 0.9945 0.7470 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 0.6851 0.5970 1.0000\n O O14 1.0000 0.7500 0.3149 0.4030 1.0000\n O O15 1.0000 0.2500 0.4658 0.1340 1.0000\n O O16 1.0000 0.7500 0.5342 0.8660 1.0000\n O O17 1.0000 0.3213 0.7641 0.1048 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 0.7641 0.1048 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 0.4048 0.8480 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 0.4048 0.8480 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "208938f0-3cd7-40c3-b525-9eb54563cb14", "mp_id": "mp-1198603", "action_prompt": "Move the atom at index 54 towards the atom at index 69 by 0.6176 angstrom in the cif file.", "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 0.5824 0.3604 0.7914 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 0.6286 0.7322 0.7437 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 0.7762 0.1193 0.3092 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": "MoveTowardsAtomAction", "problem_id": "f30a46a3-d2f8-4792-80d9-5c3e93084758", "mp_id": "mp-1198841", "action_prompt": "Move the atom at index 28 towards the atom at index 29 by 2.8624 angstrom in the cif file.", "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 0.8060 0.8401 1.0000\n Bi Bi5 1.0000 0.9978 0.2416 0.0726 1.0000\n Bi Bi6 1.0000 0.4978 0.7584 0.9274 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 0.3028 0.8416 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 0.2575 0.9274 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 0.0054 0.8898 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 0.3138 0.1202 0.2011 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 0.4950 0.8921 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 0.6686 0.8121 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": "MoveTowardsAtomAction", "problem_id": "cc452993-69c9-40f0-8b53-de978bf3c8b1", "mp_id": "mp-1199018", "action_prompt": "Move the atom at index 29 towards the atom at index 48 by 2.5650 angstrom in the cif file.", "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 0.7564 8e-06 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 0.7564 8e-06 0.4221 1.0000\n Ba Ba16 1.0000 0.7436 0.5000 0.0779 1.0000\n Cr Cr1 1.0000 0.4973 0.1250 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 0.6547 0.7990 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 0.1517 0.9499 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 0.4234 0.6873 0.1877 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": "MoveTowardsAtomAction", "problem_id": "c28f295a-763f-4933-bc64-0976e2ec607c", "mp_id": "mp-1199088", "action_prompt": "Move the atom at index 2 towards the atom at index 62 by 2.5071 angstrom in the cif file.", "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 0.7364 0.4055 0.7102 1.0000\n Rb Rb4 1.0000 0.2297 0.7047 0.4013 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 0.5723 0.2924 0.4076 1.0000\n Mo Mo3 1.0000 0.7076 0.4277 0.0924 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 0.7375 0.2625 0.2500 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 0.4793 0.5275 0.3569 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 0.8722 0.6892 0.2660 1.0000\n P P3 1.0000 0.3108 0.1278 0.2340 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 0.8325 0.7725 0.3150 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 0.7606 0.6118 0.1882 1.0000\n O O7 1.0000 0.3882 0.2394 0.3118 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 0.1238 0.8762 0.2500 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 0.4797 0.1819 0.1937 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 0.5845 0.4833 0.4254 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 0.7926 0.4219 0.4594 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 0.8664 0.4477 0.1633 1.0000\n O O29 1.0000 0.5523 0.1336 0.3367 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 0.9668 0.3839 0.2897 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": "MoveTowardsAtomAction", "problem_id": "e15af7f9-a4ce-43e4-9948-ef82b560d1e0", "mp_id": "mp-1199566", "action_prompt": "Move the atom at index 15 towards the atom at index 26 by 0.5215 angstrom in the cif file.", "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 0.3372 0.7647 0.1010 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 0.6270 0.1667 0.8521 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": "MoveTowardsAtomAction", "problem_id": "607620b7-7350-4286-9305-cd35897234bf", "mp_id": "mp-1199672", "action_prompt": "Move the atom at index 3 towards the atom at index 22 by 2.3641 angstrom in the cif file.", "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 0.5173 0.3700 0.3663 1.0000\n B B1 1.0000 0.4670 0.5330 0.7500 1.0000\n B B2 1.0000 0.5330 0.4670 0.2500 1.0000\n P P1 1.0000 0.2909 0.1623 0.8204 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 0.6846 0.5320 0.7526 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": "MoveTowardsAtomAction", "problem_id": "4b83b4cb-af02-4e36-92ea-062bb248f9f3", "mp_id": "mp-1200359", "action_prompt": "Move the atom at index 21 towards the atom at index 26 by 1.6331 angstrom in the cif file.", "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 0.4645 0.7673 0.6117 1.0000\n Na Na5 1.0000 0.6243 0.6243 0.6185 1.0000\n Na Na6 1.0000 0.3043 0.4542 0.3890 1.0000\n Na Na7 1.0000 0.4542 0.3043 0.3890 1.0000\n Na Na8 1.0000 0.2486 0.8881 0.6408 1.0000\n Na Na9 1.0000 0.8882 0.2488 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 0.0333 0.4601 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 0.9996 0.5695 0.7711 1.0000\n O O3 1.0000 0.5665 0.8653 0.3791 1.0000\n O O4 1.0000 0.9069 0.4653 0.2519 1.0000\n O O5 1.0000 0.4584 0.1624 0.7387 1.0000\n O O6 1.0000 0.1624 0.4584 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 0.0670 0.3522 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": "MoveTowardsAtomAction", "problem_id": "1eba9155-04b9-433a-ae26-da55e0cf8603", "mp_id": "mp-1200542", "action_prompt": "Move the atom at index 52 towards the atom at index 26 by 2.4677 angstrom in the cif file.", "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 0.3643 0.1936 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 0.3682 0.3564 0.6476 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": "MoveTowardsAtomAction", "problem_id": "fe3701db-3c48-4d09-878e-26c01e09f2c4", "mp_id": "mp-1200692", "action_prompt": "Move the atom at index 22 towards the atom at index 30 by 1.4456 angstrom in the cif file.", "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 0.2745 0.2745 0.1764 1.0000\n Si Si14 1.0000 0.2353 0.2353 0.2941 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 0.6799 0.6799 0.8343 1.0000\n C C7 1.0000 0.6323 0.6323 0.1030 1.0000\n C C8 1.0000 0.5735 0.5735 0.2795 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 0.2598 0.2598 0.2205 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": "MoveTowardsAtomAction", "problem_id": "26a8e3f2-9ec0-486d-9c01-3fe6a6453f18", "mp_id": "mp-1200758", "action_prompt": "Move the atom at index 80 towards the atom at index 38 by 0.9792 angstrom in the cif file.", "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 0.8246 0.6668 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 0.6924 0.1150 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 0.7910 0.6189 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 0.6201 0.6697 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 0.5786 0.8830 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 0.6467 0.6522 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 0.8620 0.5413 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 0.7898 0.8080 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 0.7240 0.4657 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 0.5918 0.0623 0.4094 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 0.7451 0.0545 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": "MoveTowardsAtomAction", "problem_id": "09a697ff-2c08-44c8-a1dc-9543f17e6b44", "mp_id": "mp-1201497", "action_prompt": "Move the atom at index 30 towards the atom at index 31 by 0.5391 angstrom in the cif file.", "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 0.1225 0.7440 0.9069 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 0.0000 0.0000 0.5000 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 0.3324 0.1119 0.6348 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 0.1676 0.6119 0.6348 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 0.8823 0.9305 0.8229 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 0.1211 0.1817 0.5617 1.0000\n O O14 1.0000 0.6211 0.3183 0.4383 1.0000\n O O15 1.0000 0.8789 0.8183 0.4383 1.0000\n O O16 1.0000 0.3789 0.6817 0.5617 1.0000\n O O17 1.0000 0.4826 0.7022 0.8599 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 0.2846 0.0185 0.7974 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 0.2154 0.5185 0.7974 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8f8e5d54-692c-427d-adfb-6145749304df", "mp_id": "mp-1201607", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 0.1550 angstrom in the cif file.", "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 0.4697 0.7500 0.3180 1.0000\n Li Li5 1.0000 0.0535 0.2500 0.9669 1.0000\n Li Li6 1.0000 0.5535 0.2500 0.5331 1.0000\n Li Li7 1.0000 0.9465 0.7500 0.0331 1.0000\n Li Li8 1.0000 0.4529 0.7203 0.4708 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 0.8894 0.2500 0.5432 1.0000\n Li Li19 1.0000 0.6106 0.7500 0.0432 1.0000\n Li Li20 1.0000 0.1106 0.7500 0.4568 1.0000\n Li Li21 1.0000 0.4762 0.2500 0.1213 1.0000\n Li Li22 1.0000 0.9762 0.2500 0.3787 1.0000\n Li Li23 1.0000 0.5238 0.7500 0.8787 1.0000\n Li Li24 1.0000 0.0238 0.7500 0.6213 1.0000\n Li Li25 1.0000 0.6380 0.2500 0.3796 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 0.8121 0.7500 0.3288 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 0.6971 0.7500 0.5931 1.0000\n Si Si8 1.0000 0.1971 0.7500 0.9069 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "20fe4075-aebe-45bc-b0e1-98b81361ba47", "mp_id": "mp-1201876", "action_prompt": "Move the atom at index 45 towards the atom at index 55 by 0.3460 angstrom in the cif file.", "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 0.5086 0.0178 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 0.0072 0.8225 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 0.5016 0.8844 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 0.0666 0.3874 0.8747 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 0.0087 0.9580 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": "MoveTowardsAtomAction", "problem_id": "e1c98fd1-d94a-4dff-bdd8-403768f64ed2", "mp_id": "mp-1201895", "action_prompt": "Move the atom at index 22 towards the atom at index 23 by 0.6271 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6222 0.6222 0.1283 1.0000\n Ni Ni3 1.0000 0.3778 0.3778 0.8717 1.0000\n Ni Ni4 1.0000 0.1625 0.1625 0.2964 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 0.5169 0.0449 0.6974 1.0000\n Ni Ni11 1.0000 0.0449 0.5169 0.6974 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 0.8779 0.3766 0.9267 1.0000\n Ni Ni15 1.0000 0.3766 0.8779 0.9267 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 0.4569 0.5431 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 0.3498 0.1424 0.0253 1.0000\n B B6 1.0000 0.1424 0.3498 0.0253 1.0000\n B B7 1.0000 0.9349 0.3009 0.5696 1.0000\n B B8 1.0000 0.3009 0.9349 0.5696 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": "MoveTowardsAtomAction", "problem_id": "5bf558d2-149a-4bcc-b407-d7ce3b7a5163", "mp_id": "mp-1202389", "action_prompt": "Move the atom at index 57 towards the atom at index 89 by 0.9050 angstrom in the cif file.", "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 0.6748 0.6874 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 0.3786 0.3754 0.6146 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": "MoveTowardsAtomAction", "problem_id": "9dd2bb81-f24e-453b-beae-be7c9cb38cb4", "mp_id": "mp-1202709", "action_prompt": "Move the atom at index 0 towards the atom at index 22 by 2.5572 angstrom in the cif file.", "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 0.4816 0.9166 0.6392 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 0.5083 0.7500 0.4900 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 0.0625 0.7500 0.4554 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": "MoveTowardsAtomAction", "problem_id": "11522ebd-3893-4840-a69d-0818282579b5", "mp_id": "mp-1202898", "action_prompt": "Move the atom at index 16 towards the atom at index 39 by 0.4569 angstrom in the cif file.", "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 0.7494 0.2172 0.1143 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 0.6255 0.6524 0.0678 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 0.7791 0.5605 0.3137 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": "MoveTowardsAtomAction", "problem_id": "7cf9a32d-657a-4c9e-80bc-3d9d9821266b", "mp_id": "mp-1202901", "action_prompt": "Move the atom at index 38 towards the atom at index 6 by 0.6514 angstrom in the cif file.", "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 0.5091 0.7128 0.6184 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 0.2186 0.9024 0.3691 1.0000\n Y Y4 1.0000 0.0976 0.7814 0.1309 1.0000\n H H1 1.0000 0.9407 0.2609 0.6235 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 0.2825 0.1338 0.4217 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 0.3836 0.0128 0.3271 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 0.6458 0.5865 0.4030 1.0000\n O O16 1.0000 0.4313 0.4085 0.0832 1.0000\n O O17 1.0000 0.2408 0.2976 0.4340 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": "MoveTowardsAtomAction", "problem_id": "fe535218-2554-4c03-887b-9688dd8fe91d", "mp_id": "mp-1203035", "action_prompt": "Move the atom at index 2 towards the atom at index 7 by 1.2622 angstrom in the cif file.", "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 0.6041 0.6663 0.6673 1.0000\n Lu Lu4 1.0000 0.2500 0.3338 0.3324 1.0000\n Zn Zn1 1.0000 0.4026 0.6668 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 0.0974 0.6668 0.6664 1.0000\n Zn Zn5 1.0000 0.5000 0.0000 0.5000 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn7 1.0000 0.5000 0.5000 0.5000 1.0000\n Zn Zn8 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn9 1.0000 0.0000 0.5000 0.0000 1.0000\n Zn Zn10 1.0000 0.0000 0.5000 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 0.7500 0.0287 0.6406 1.0000\n Zn Zn18 1.0000 0.7500 0.3302 0.0289 1.0000\n Zn Zn19 1.0000 0.7500 0.6414 0.3304 1.0000\n Zn Zn20 1.0000 0.7500 0.0282 0.3304 1.0000\n Zn Zn21 1.0000 0.7500 0.3306 0.6406 1.0000\n Zn Zn22 1.0000 0.7500 0.6409 0.0289 1.0000\n Zn Zn23 1.0000 0.5156 0.3237 0.8381 1.0000\n Zn Zn24 1.0000 0.5157 0.8380 0.3240 1.0000\n Zn Zn25 1.0000 0.5156 0.8382 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 0.9844 0.3237 0.8381 1.0000\n Zn Zn33 1.0000 0.9843 0.8380 0.3240 1.0000\n Zn Zn34 1.0000 0.9844 0.8382 0.8381 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c19b3c7c-1a3b-466e-81e7-28565c661fb5", "mp_id": "mp-1203146", "action_prompt": "Move the atom at index 73 towards the atom at index 96 by 0.5602 angstrom in the cif file.", "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 0.4080 0.5749 0.4221 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 0.0596 0.1265 0.4947 1.0000\n H H53 1.0000 0.7550 0.7931 0.4717 1.0000\n H H54 1.0000 0.2450 0.2069 0.5283 1.0000\n H H55 1.0000 0.8815 0.5192 0.5725 1.0000\n H H56 1.0000 0.1185 0.4808 0.4275 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 0.0193 0.3468 0.5035 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 0.6528 0.1059 0.1471 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 0.1624 0.1767 0.4618 1.0000\n C C19 1.0000 0.8767 0.6079 0.5292 1.0000\n C C20 1.0000 0.1233 0.3921 0.4708 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 0.1574 0.2955 0.4045 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": "MoveTowardsAtomAction", "problem_id": "ef83eb53-9ab1-472d-b711-6e10142ed464", "mp_id": "mp-1203196", "action_prompt": "Move the atom at index 45 towards the atom at index 14 by 0.2373 angstrom in the cif file.", "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 0.9818 0.8538 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 0.5342 0.1894 0.4320 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "73066cda-f08c-4806-a741-0e5991392d2e", "mp_id": "mp-1203220", "action_prompt": "Move the atom at index 21 towards the atom at index 34 by 1.9689 angstrom in the cif file.", "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 0.7658 0.0465 0.7240 1.0000\n In In7 1.0000 0.2658 0.9535 0.7760 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 0.0000 0.0000 0.0000 1.0000\n Rh Rh3 1.0000 0.5000 0.5000 0.0000 1.0000\n Rh Rh4 1.0000 0.0000 0.5000 0.5000 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 0.3750 0.3209 0.3112 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": "MoveTowardsAtomAction", "problem_id": "f375ed4f-5e05-4206-99d8-725cecf4ee93", "mp_id": "mp-1203746", "action_prompt": "Move the atom at index 46 towards the atom at index 45 by 2.7023 angstrom in the cif file.", "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 0.3872 0.2210 0.3206 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 0.5882 0.1371 0.2846 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 0.1961 0.3427 0.4191 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 0.1446 0.5091 0.2607 1.0000\n F F6 1.0000 0.4909 0.8554 0.2393 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 0.6120 0.9372 0.3843 1.0000\n F F10 1.0000 0.0628 0.3880 0.1157 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 0.8407 0.6345 0.2231 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 0.3116 0.9862 0.4946 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 0.6030 0.1062 0.0847 1.0000\n F F28 1.0000 0.8938 0.3970 0.4153 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 0.2845 0.6182 0.7110 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": "MoveTowardsAtomAction", "problem_id": "9a6fff16-407a-44ee-9b02-5aa35e5abc18", "mp_id": "mp-1203808", "action_prompt": "Move the atom at index 49 towards the atom at index 52 by 2.9702 angstrom in the cif file.", "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 0.5534 0.7149 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 0.0923 0.7020 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 0.4770 0.8456 0.4891 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 0.3548 0.6524 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": "MoveTowardsAtomAction", "problem_id": "d2cb4ac2-7ac7-4c0e-b9b1-a94f156e0c7b", "mp_id": "mp-1203996", "action_prompt": "Move the atom at index 10 towards the atom at index 43 by 2.7724 angstrom in the cif file.", "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 0.6552 0.0656 0.6846 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 0.5514 0.0403 0.6846 1.0000\n H H8 1.0000 0.4833 0.1214 0.6409 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 0.6543 0.9337 0.5322 1.0000\n H H17 1.0000 0.5920 0.7952 0.0251 1.0000\n H H18 1.0000 0.4080 0.7952 0.4749 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 0.3772 0.5079 0.6341 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 0.4313 0.9644 0.4633 1.0000\n C C15 1.0000 0.4313 0.0356 0.9633 1.0000\n C C16 1.0000 0.5687 0.0356 0.5367 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 0.5613 0.0171 0.6348 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 0.2789 0.8598 0.6439 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 0.4911 0.5842 0.6370 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": "MoveTowardsAtomAction", "problem_id": "7bec5b07-29fe-4fea-9a8f-a1758b58d9a6", "mp_id": "mp-1204064", "action_prompt": "Move the atom at index 16 towards the atom at index 49 by 1.1225 angstrom in the cif file.", "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 0.0000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.8252 0.3782 0.5245 1.0000\n Cu Cu4 1.0000 0.6218 0.1748 0.9755 1.0000\n Cu Cu5 1.0000 0.1748 0.6218 0.4755 1.0000\n Cu Cu6 1.0000 0.3782 0.8252 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 0.0785 0.5688 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 0.4910 0.1790 0.8196 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 0.6386 0.7998 0.9500 1.0000\n O O2 1.0000 0.2002 0.3614 0.5500 1.0000\n O O3 1.0000 0.3614 0.2002 0.0500 1.0000\n O O4 1.0000 0.7998 0.6386 0.4500 1.0000\n O O5 1.0000 0.6402 0.0994 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 0.1995 0.3023 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 0.5869 0.9883 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": "MoveTowardsAtomAction", "problem_id": "58db0005-48a1-493b-8970-382ffcfca0e6", "mp_id": "mp-1204087", "action_prompt": "Move the atom at index 14 towards the atom at index 63 by 2.6440 angstrom in the cif file.", "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 0.8545 0.7447 0.7500 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 0.7855 0.2656 0.1905 1.0000\n Mg Mg10 1.0000 0.1471 0.2689 0.5836 1.0000\n Mg Mg11 1.0000 0.7311 0.8782 0.5836 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 0.8529 0.7311 0.4164 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 0.3735 0.4327 0.7500 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 0.3770 0.4340 0.4163 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 0.8868 0.5908 0.5840 1.0000\n Sn Sn10 1.0000 0.4092 0.2959 0.5840 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 0.5908 0.7041 0.4160 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 0.5854 0.6995 0.7500 1.0000\n Sn Sn22 1.0000 0.3005 0.8859 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "67234d63-4efc-47d6-b66a-4b9c3f689eee", "mp_id": "mp-1204178", "action_prompt": "Move the atom at index 55 towards the atom at index 10 by 1.5519 angstrom in the cif file.", "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 0.2546 0.2636 0.8590 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 0.6514 0.4512 0.9168 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 0.2242 0.0172 0.7656 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 0.1791 0.3748 0.0326 1.0000\n H H17 1.0000 0.3158 0.1224 0.0299 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 0.1339 0.0576 0.7921 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 0.3484 0.4382 0.7804 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 0.0742 0.2583 0.9238 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 0.7899 0.5504 0.9103 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 0.2869 0.0474 0.0865 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 0.2738 0.6348 0.5054 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e07ebea3-d978-4d61-9c20-4066e643bb95", "mp_id": "mp-1204195", "action_prompt": "Move the atom at index 6 towards the atom at index 38 by 0.1520 angstrom in the cif file.", "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 0.2938 0.0000 0.3934 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 0.9011 0.5000 0.2957 1.0000\n U U6 1.0000 0.7042 0.5000 0.6053 1.0000\n Fe Fe1 1.0000 0.5415 0.0000 0.0880 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 0.1089 0.0000 0.1381 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 0.9666 0.5000 0.1263 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 0.1540 0.5000 0.4181 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 0.8759 0.0000 0.1294 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 0.0637 0.0000 0.4354 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 0.1294 0.5000 0.2550 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": "MoveTowardsAtomAction", "problem_id": "64efc90f-5266-4970-8f02-a4ce48b30ce6", "mp_id": "mp-1204482", "action_prompt": "Move the atom at index 26 towards the atom at index 24 by 0.8810 angstrom in the cif file.", "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 0.5000 0.5000 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 0.6654 0.5049 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 0.2840 0.4654 0.7422 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": "MoveTowardsAtomAction", "problem_id": "497c1c48-4094-4f5b-ab67-a26a173a51d4", "mp_id": "mp-1204573", "action_prompt": "Move the atom at index 54 towards the atom at index 69 by 1.2114 angstrom in the cif file.", "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 0.0218 0.9953 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 0.1403 0.0556 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 0.8595 0.0553 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 0.0045 0.2392 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 0.7927 0.9395 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 0.8635 0.7220 0.1569 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 0.2344 0.9426 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": "MoveTowardsAtomAction", "problem_id": "5dacfe9b-de23-4821-9cc2-76c8429aafc4", "mp_id": "mp-1204620", "action_prompt": "Move the atom at index 61 towards the atom at index 55 by 1.9368 angstrom in the cif file.", "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 0.7340 0.2500 0.7500 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 0.7500 0.5000 0.8174 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 0.8888 0.2171 0.0733 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 0.6676 0.4190 0.4269 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 0.9261 0.6220 0.2554 1.0000\n H H23 1.0000 0.5739 0.3780 0.2554 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 0.8145 0.5608 0.0339 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 0.3145 0.5608 0.9661 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 0.7500 0.5000 0.6952 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 0.4655 0.2815 0.9836 1.0000\n C C9 1.0000 0.9655 0.2815 0.0164 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 0.5345 0.7185 0.0164 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 0.7500 0.5000 0.2398 1.0000\n N N1 1.0000 0.8452 0.9267 0.1859 1.0000\n N N2 1.0000 0.8452 0.5733 0.3141 1.0000\n N N3 1.0000 0.6548 0.4267 0.3141 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 0.3356 0.4489 0.5504 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 0.7500 0.5000 0.0911 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 0.7339 0.4044 0.6288 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 0.9146 0.6772 0.9134 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 0.5854 0.3228 0.9134 1.0000\n O O13 1.0000 0.0854 0.3228 0.0866 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 0.4146 0.6772 0.0866 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 0.4294 0.3100 0.1157 1.0000\n O O21 1.0000 0.9294 0.3100 0.8843 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 0.5706 0.6900 0.8843 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1c8f3c3b-6d85-40da-91b7-23a32d42c89b", "mp_id": "mp-1204800", "action_prompt": "Move the atom at index 13 towards the atom at index 7 by 2.3896 angstrom in the cif file.", "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 0.5000 0.7500 1.0000\n Dy Dy2 1.0000 0.5000 0.2500 0.0000 1.0000\n Dy Dy3 1.0000 0.7500 0.0000 0.5000 1.0000\n Dy Dy4 1.0000 0.0000 0.5000 0.2500 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 0.5000 0.5000 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 0.5000 0.7950 1.0000\n Ge Ge5 1.0000 0.5000 0.2050 0.6437 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 0.3681 0.5853 0.2623 1.0000\n Ge Ge9 1.0000 0.7950 0.6437 0.5000 1.0000\n Ge Ge10 1.0000 0.6437 0.5000 0.2050 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 0.2050 0.3563 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 0.1437 0.7050 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 0.1437 0.2950 1.0000\n Ge Ge26 1.0000 0.0000 0.8563 0.7050 1.0000\n Os Os1 1.0000 0.7500 0.2500 0.7500 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 0.2500 0.2500 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": "MoveTowardsAtomAction", "problem_id": "401bf1ff-f577-4cd7-82a3-6b12f01a9a2c", "mp_id": "mp-1205388", "action_prompt": "Move the atom at index 1 towards the atom at index 3 by 0.8415 angstrom in the cif file.", "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 0.6177 0.3558 0.5531 1.0000\n Rb Rb3 1.0000 0.4540 0.7500 0.0920 1.0000\n Rb Rb4 1.0000 0.2960 0.7500 0.4080 1.0000\n Pd Pd1 1.0000 0.1250 0.2500 0.7500 1.0000\n Pd Pd2 1.0000 0.8750 0.7500 0.2500 1.0000\n Pd Pd3 1.0000 0.8754 0.2500 0.2491 1.0000\n Pd Pd4 1.0000 0.3746 0.2500 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 0.7627 0.0817 0.1360 1.0000\n S S7 1.0000 0.9805 0.4183 0.3640 1.0000\n S S8 1.0000 0.1013 0.4183 0.1360 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9da8146a-6e98-4b73-aad2-4ad6a17fc22a", "mp_id": "mp-1205391", "action_prompt": "Move the atom at index 11 towards the atom at index 22 by 2.6518 angstrom in the cif file.", "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 0.2500 0.8768 0.7500 1.0000\n Ta Ta3 1.0000 0.7500 0.3768 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 0.1717 0.3140 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": "MoveTowardsAtomAction", "problem_id": "2acc3299-71fa-4c61-9e85-0530517d80c3", "mp_id": "mp-1205393", "action_prompt": "Move the atom at index 1 towards the atom at index 15 by 1.4656 angstrom in the cif file.", "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 0.6672 0.6682 0.4999 1.0000\n Al Al2 1.0000 0.4596 0.5829 0.9688 1.0000\n Al Al3 1.0000 0.3328 0.3318 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": "MoveTowardsAtomAction", "problem_id": "d71be4ae-4574-4dbc-b3bd-9b439adba493", "mp_id": "mp-1205503", "action_prompt": "Move the atom at index 8 towards the atom at index 2 by 0.4629 angstrom in the cif file.", "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 0.6667 0.3333 0.5603 1.0000\n S S1 1.0000 0.6667 0.3333 0.3149 1.0000\n S S2 1.0000 0.3333 0.6667 0.6851 1.0000\n S S3 1.0000 0.3766 0.6234 0.8311 1.0000\n S S4 1.0000 0.6667 0.3333 0.1851 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "37ab5a96-8ab0-4c2e-9f25-c1e5bda3044b", "mp_id": "mp-1205523", "action_prompt": "Move the atom at index 6 towards the atom at index 3 by 2.2875 angstrom in the cif file.", "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 0.9945 0.9945 0.3329 1.0000\n Sc Sc2 1.0000 0.0055 0.0055 0.6671 1.0000\n Sc Sc3 1.0000 0.8195 0.8195 0.1065 1.0000\n Sc Sc4 1.0000 0.1805 0.1805 0.8935 1.0000\n Co Co1 1.0000 0.7217 0.7217 0.6290 1.0000\n Co Co2 1.0000 0.2783 0.2783 0.3710 1.0000\n Ge Ge1 1.0000 0.4206 0.4206 0.6533 1.0000\n Ge Ge2 1.0000 0.3518 0.3518 0.5745 1.0000\n Ge Ge3 1.0000 0.5201 0.5201 0.1261 1.0000\n Ge Ge4 1.0000 0.4799 0.4799 0.8739 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b0b080f9-39e1-472a-8f33-d5e7435aa06c", "mp_id": "mp-1205660", "action_prompt": "Move the atom at index 3 towards the atom at index 0 by 1.8102 angstrom in the cif file.", "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 0.6297 0.6297 0.6297 1.0000\n F F1 1.0000 0.7587 0.2413 0.2413 1.0000\n F F2 1.0000 0.2413 0.7587 0.7587 1.0000\n F F3 1.0000 0.2413 0.7587 0.2413 1.0000\n F F4 1.0000 0.7587 0.2413 0.7587 1.0000\n F F5 1.0000 0.2413 0.2413 0.7587 1.0000\n F F6 1.0000 0.7587 0.7587 0.2413 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0decd0df-bb4f-4553-add2-d512a51c9596", "mp_id": "mp-1205745", "action_prompt": "Move the atom at index 5 towards the atom at index 9 by 2.5495 angstrom in the cif file.", "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 0.1783 0.3958 1.0000\n Cu Cu1 1.0000 0.0000 0.6223 0.1223 1.0000\n Cu Cu2 1.0000 0.0000 0.3777 0.8777 1.0000\n Cu Cu3 1.0000 0.0000 0.8777 0.6223 1.0000\n Cu Cu4 1.0000 0.0000 0.1223 0.3777 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "10a8a641-6af7-42af-b934-5687c151a13a", "mp_id": "mp-1205771", "action_prompt": "Move the atom at index 2 towards the atom at index 8 by 1.3557 angstrom in the cif file.", "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 0.5605 0.4395 0.2500 1.0000\n U U2 1.0000 0.4395 0.5605 0.7500 1.0000\n Fe Fe1 1.0000 0.5575 0.1091 0.0362 1.0000\n Fe Fe2 1.0000 0.1637 0.8363 0.9457 1.0000\n Fe Fe3 1.0000 0.1637 0.8363 0.5543 1.0000\n Fe Fe4 1.0000 0.8363 0.1637 0.4457 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": "MoveTowardsAtomAction", "problem_id": "a767865e-4f12-4620-810e-1fd0058b47e3", "mp_id": "mp-1206201", "action_prompt": "Move the atom at index 9 towards the atom at index 1 by 0.1985 angstrom in the cif file.", "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 0.0000 0.0000 0.1051 1.0000\n Gd Gd2 1.0000 0.0000 0.0000 0.8949 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 0.3333 0.6667 0.9975 1.0000\n I I1 1.0000 0.3333 0.6667 0.2500 1.0000\n I I2 1.0000 0.6277 0.3139 0.7585 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8d03df82-0021-4029-bae1-cf5a95cdf232", "mp_id": "mp-1206250", "action_prompt": "Move the atom at index 9 towards the atom at index 5 by 1.9297 angstrom in the cif file.", "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 0.1268 0.6268 0.0000 1.0000\n Pd Pd2 1.0000 0.8732 0.3732 0.0000 1.0000\n Pd Pd3 1.0000 0.6268 0.8732 0.0000 1.0000\n Pd Pd4 1.0000 0.4518 0.3581 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5334ae13-d38c-49a4-b807-6e3e1a54a220", "mp_id": "mp-1206569", "action_prompt": "Move the atom at index 1 towards the atom at index 2 by 1.3472 angstrom in the cif file.", "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 0.1781 0.6781 1.0000\n Tm Tm2 1.0000 0.5000 0.6389 0.2693 1.0000\n Tm Tm3 1.0000 0.5000 0.3219 0.1781 1.0000\n Tm Tm4 1.0000 0.5000 0.6781 0.8219 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 Si Si1 1.0000 0.0000 0.6186 0.1186 1.0000\n Si Si2 1.0000 0.0000 0.3814 0.8814 1.0000\n Si Si3 1.0000 0.0000 0.8814 0.6186 1.0000\n Si Si4 1.0000 0.0000 0.1186 0.3814 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5771038e-2a0c-473b-afb4-548d0c3e3c04", "mp_id": "mp-1206737", "action_prompt": "Move the atom at index 8 towards the atom at index 5 by 2.2117 angstrom in the cif file.", "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 0.0000 0.0000 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 0.6114 0.7694 1.0000\n O O6 1.0000 0.7694 0.7694 0.2306 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "652e1bcd-5147-42e1-9d03-693838fdcbdb", "mp_id": "mp-1207144", "action_prompt": "Move the atom at index 9 towards the atom at index 8 by 1.2345 angstrom in the cif file.", "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 0.6299 0.0000 1.0000\n Pd Pd2 1.0000 0.8701 0.3701 0.0000 1.0000\n Pd Pd3 1.0000 0.6299 0.8701 0.0000 1.0000\n Pd Pd4 1.0000 0.4228 0.2802 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3d3a785d-77ba-4ed7-8eea-c5907aa5841d", "mp_id": "mp-1207398", "action_prompt": "Move the atom at index 12 towards the atom at index 28 by 1.3350 angstrom in the cif file.", "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 0.2992 0.7008 0.2992 1.0000\n Zr Zr4 1.0000 0.7008 0.2992 0.7008 1.0000\n Zr Zr5 1.0000 0.2992 0.2992 0.7008 1.0000\n Zr Zr6 1.0000 0.7008 0.7008 0.2992 1.0000\n Be Be1 1.0000 0.3248 0.3248 0.3248 1.0000\n Be Be2 1.0000 0.6752 0.6752 0.6752 1.0000\n Be Be3 1.0000 0.3248 0.3248 0.0256 1.0000\n Be Be4 1.0000 0.3248 0.0256 0.3248 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 0.0741 0.4011 0.4011 1.0000\n Be Be8 1.0000 0.9744 0.6752 0.6752 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 1.0000 0.5000 0.0000 1.0000\n Be Be12 1.0000 0.5000 1.0000 0.5000 1.0000\n Be Be13 1.0000 1.0000 0.0000 0.5000 1.0000\n Be Be14 1.0000 0.5000 0.5000 1.0000 1.0000\n Be Be15 1.0000 1.0000 1.0000 9e-07 1.0000\n Pd Pd1 1.0000 0.1251 0.1251 0.1251 1.0000\n Pd Pd2 1.0000 0.8749 0.8749 0.8749 1.0000\n Pd Pd3 1.0000 0.1251 0.1251 0.6248 1.0000\n Pd Pd4 1.0000 0.1251 0.6248 0.1251 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 0.3752 0.8749 0.8749 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9761f33f-df59-4364-bf63-bbd128ce9692", "mp_id": "mp-1207522", "action_prompt": "Move the atom at index 11 towards the atom at index 3 by 1.1557 angstrom in the cif file.", "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 0.6250 0.3750 0.2500 1.0000\n Yb Yb3 1.0000 0.6250 0.3750 0.7500 1.0000\n Yb Yb4 1.0000 0.1250 0.3750 0.7500 1.0000\n P P1 1.0000 0.1250 0.3750 0.2500 1.0000\n P P2 1.0000 0.1250 0.8750 0.2500 1.0000\n P P3 1.0000 0.1250 0.8750 0.7500 1.0000\n P P4 1.0000 0.6250 0.8750 0.7500 1.0000\n O O1 1.0000 0.4251 0.1698 0.3396 1.0000\n O O2 1.0000 0.9145 0.1698 0.3396 1.0000\n O O3 1.0000 0.4198 0.1751 0.8396 1.0000\n O O4 1.0000 0.7195 0.5493 0.2491 1.0000\n O O5 1.0000 0.4198 0.6645 0.8396 1.0000\n O O6 1.0000 0.3355 0.5802 0.1604 1.0000\n O O7 1.0000 0.8302 0.5749 0.6604 1.0000\n O O8 1.0000 0.8302 0.0855 0.6604 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "95fddefa-341b-4c92-9f63-60c8738156d4", "mp_id": "mp-1207549", "action_prompt": "Move the atom at index 5 towards the atom at index 3 by 1.7460 angstrom in the cif file.", "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 0.1779 0.3171 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 0.3615 0.4211 0.5619 1.0000\n Br Br5 1.0000 0.3615 0.4211 0.9381 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 0.2779 0.7530 0.7500 1.0000\n Br Br12 1.0000 0.7221 0.2470 0.2500 1.0000\n Br Br13 1.0000 0.9282 0.4691 0.7500 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": "MoveTowardsAtomAction", "problem_id": "c9569ea9-0180-443a-8313-88734319f6c5", "mp_id": "mp-1207596", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 1.0210 angstrom in the cif file.", "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 0.4688 1.0000\n C C3 1.0000 0.6667 0.3333 0.0910 1.0000\n C C4 1.0000 0.3333 0.6667 0.9090 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": "MoveTowardsAtomAction", "problem_id": "45d91b6e-4261-4d50-a4bd-d9a66479bc56", "mp_id": "mp-1207733", "action_prompt": "Move the atom at index 2 towards the atom at index 6 by 1.0422 angstrom in the cif file.", "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 0.3566 0.3265 1.0000\n Y Y2 1.0000 0.5000 0.6434 0.6735 1.0000\n Y Y3 1.0000 0.5342 0.1920 0.7137 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 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.2495 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "3a078912-847a-45ab-b056-915f5c78a8eb", "mp_id": "mp-1207797", "action_prompt": "Move the atom at index 1 towards the atom at index 5 by 2.8680 angstrom in the cif file.", "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 0.7905 0.5490 0.2415 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.7098 0.3381 0.3717 1.0000\n Ga Ga2 1.0000 0.2902 0.6619 0.6283 1.0000\n Ga Ga3 1.0000 0.9664 0.3381 0.6283 1.0000\n Ga Ga4 1.0000 0.0336 0.6619 0.3717 1.0000\n Ga Ga5 1.0000 0.4084 0.1305 0.2779 1.0000\n Ga Ga6 1.0000 0.5916 0.8695 0.7221 1.0000\n Ga Ga7 1.0000 0.8526 0.1305 0.7221 1.0000\n Ga Ga8 1.0000 0.1474 0.8695 0.2779 1.0000\n Ga Ga9 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu1 1.0000 0.7196 0.5000 0.2196 1.0000\n Cu Cu2 1.0000 0.2804 0.5000 0.7804 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "218951bd-0ddb-405c-a62f-16f76fda3685", "mp_id": "mp-1207993", "action_prompt": "Move the atom at index 15 towards the atom at index 10 by 0.6412 angstrom in the cif file.", "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 0.0904 0.0904 0.8130 1.0000\n Ga Ga3 1.0000 0.5019 0.0974 0.2895 1.0000\n Ga Ga4 1.0000 0.4981 0.9026 0.7105 1.0000\n Ga Ga5 1.0000 0.9026 0.4981 0.7105 1.0000\n Ga Ga6 1.0000 0.1850 0.5459 0.2784 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "aed18172-8ec8-4426-a70c-19621ae33fe9", "mp_id": "mp-1208058", "action_prompt": "Move the atom at index 4 towards the atom at index 16 by 0.4602 angstrom in the cif file.", "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 0.2625 0.7375 0.2903 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 0.8289 0.5000 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 0.5000 0.1711 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 0.5000 0.5000 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 0.8289 0.1711 0.5000 1.0000\n F F13 1.0000 0.1133 0.1133 0.1133 1.0000\n F F14 1.0000 0.8867 0.8867 0.8867 1.0000\n F F15 1.0000 0.1133 0.1133 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 0.8867 0.3399 0.8867 1.0000\n F F19 1.0000 0.6601 0.1133 0.1133 1.0000\n F F20 1.0000 0.3399 0.8867 0.8867 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f856f36f-312b-425e-83fe-d6403a39e867", "mp_id": "mp-1208219", "action_prompt": "Move the atom at index 21 towards the atom at index 6 by 0.9788 angstrom in the cif file.", "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 0.5525 0.3900 1.0000\n I I4 1.0000 0.8981 0.4475 0.8900 1.0000\n I I5 1.0000 0.0756 0.4956 0.4772 1.0000\n I I6 1.0000 0.4086 0.5348 0.9214 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 0.6507 0.1503 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 0.8480 0.3660 1.0000\n I I16 1.0000 0.5859 0.1520 0.8660 1.0000\n I I17 1.0000 0.2246 0.7042 0.2259 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": "MoveTowardsAtomAction", "problem_id": "0820d426-ce85-415a-983b-11cf70c108db", "mp_id": "mp-1208275", "action_prompt": "Move the atom at index 51 towards the atom at index 42 by 1.9469 angstrom in the cif file.", "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 0.3577 0.6238 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 0.8577 0.8762 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 0.5416 0.8369 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 0.5146 0.6700 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 0.4854 0.8300 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 0.2207 0.6004 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 0.7207 0.8996 0.8578 1.0000\n O O14 1.0000 0.2207 0.1004 0.6422 1.0000\n O O15 1.0000 0.7207 0.3996 0.6422 1.0000\n O O16 1.0000 0.2793 0.6004 0.3578 1.0000\n O O17 1.0000 0.4220 0.9264 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 0.9220 0.5736 0.7804 1.0000\n O O22 1.0000 0.4220 0.4264 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 0.6869 0.4410 0.9740 1.0000\n O O32 1.0000 0.3131 0.5590 0.0260 1.0000\n O O33 1.0000 0.2398 0.8158 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 0.6573 0.5404 0.2459 1.0000\n O O37 1.0000 0.7398 0.6842 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": "MoveTowardsAtomAction", "problem_id": "7e28125c-9a6a-41af-9ffa-a774a341d1a1", "mp_id": "mp-1208331", "action_prompt": "Move the atom at index 6 towards the atom at index 3 by 1.0028 angstrom in the cif file.", "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 0.7500 0.4875 0.8059 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 0.6725 0.6959 0.1216 1.0000\n Sb Sb4 1.0000 0.2500 0.1788 0.9122 1.0000\n Ir Ir1 1.0000 0.2500 0.7934 0.9124 1.0000\n Ir Ir2 1.0000 0.7500 0.2066 0.0876 1.0000\n Ir Ir3 1.0000 0.7500 0.7066 0.4124 1.0000\n Ir Ir4 1.0000 0.2500 0.2934 0.5876 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c90cd5f8-4902-483b-8473-4ecc9f64e372", "mp_id": "mp-1208361", "action_prompt": "Move the atom at index 1 towards the atom at index 14 by 1.5933 angstrom in the cif file.", "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 0.2892 0.8105 0.3608 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 0.3767 0.6233 0.0501 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 0.7731 0.7731 0.0000 1.0000\n Al Al8 1.0000 0.2269 0.2269 0.0000 1.0000\n Al Al9 1.0000 0.8417 0.1583 0.1005 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 0.8600 0.5895 0.7500 1.0000\n Al Al14 1.0000 0.1400 0.4105 0.2500 1.0000\n Al Al15 1.0000 0.4105 0.1400 0.7500 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 0.0000 0.5000 0.0000 1.0000\n Ru Ru3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru4 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b6ca1da0-d21d-4dcf-a787-ae54f44a7cc2", "mp_id": "mp-1208425", "action_prompt": "Move the atom at index 5 towards the atom at index 16 by 0.5392 angstrom in the cif file.", "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 0.7500 0.5000 0.1443 1.0000\n Br Br1 1.0000 0.0714 0.1938 0.5645 1.0000\n Br Br2 1.0000 0.9035 0.7655 0.4569 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": "MoveTowardsAtomAction", "problem_id": "93200b14-f655-4d40-afc5-72b2beacdd02", "mp_id": "mp-1208879", "action_prompt": "Move the atom at index 4 towards the atom at index 11 by 1.8486 angstrom in the cif file.", "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 0.4415 0.3354 1.0000\n I I2 1.0000 0.7500 0.4847 0.8204 1.0000\n I I3 1.0000 0.7500 0.9847 0.6796 1.0000\n I I4 1.0000 0.2500 0.0153 0.3204 1.0000\n Br Br1 1.0000 0.2500 0.8412 0.9529 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": "MoveTowardsAtomAction", "problem_id": "57f2fc64-f04b-4feb-9c74-633aef405a96", "mp_id": "mp-1209036", "action_prompt": "Move the atom at index 6 towards the atom at index 11 by 2.3600 angstrom in the cif file.", "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 0.1510 0.0000 1.0000\n Sc Sc2 1.0000 0.8490 0.8490 0.0000 1.0000\n Sc Sc3 1.0000 0.6510 0.3490 0.5000 1.0000\n Sc Sc4 1.0000 0.3490 0.6510 0.5000 1.0000\n Sc Sc5 1.0000 0.6839 0.3161 0.0000 1.0000\n Sc Sc6 1.0000 0.3161 0.6839 0.0000 1.0000\n Sc Sc7 1.0000 0.5391 0.7088 0.5848 1.0000\n Sc Sc8 1.0000 0.1839 0.1839 0.5000 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sn Sn3 1.0000 0.0000 0.5000 0.2500 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 0.6298 0.2159 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 0.3702 0.7841 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": "MoveTowardsAtomAction", "problem_id": "0874d011-8983-4a28-81f5-6aedfaf032f0", "mp_id": "mp-1209206", "action_prompt": "Move the atom at index 10 towards the atom at index 22 by 0.8732 angstrom in the cif file.", "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 0.7906 0.7500 0.7437 1.0000\n Cu Cu3 1.0000 0.3530 0.7500 0.6839 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": "MoveTowardsAtomAction", "problem_id": "787372da-de75-4218-9adb-27ff239855a3", "mp_id": "mp-1209348", "action_prompt": "Move the atom at index 12 towards the atom at index 7 by 1.4968 angstrom in the cif file.", "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 0.0000 0.3222 0.5000 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 0.9357 0.5013 0.0998 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": "MoveTowardsAtomAction", "problem_id": "fd8bcc9d-e6a5-4518-91d5-c6113954c21a", "mp_id": "mp-1209483", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 0.3824 angstrom in the cif file.", "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 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.1529 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 0.5000 0.1240 1.0000\n O O2 1.0000 0.0000 0.4683 0.8521 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 0.0000 0.2720 1.0000\n O O6 1.0000 0.0000 0.0000 0.7280 1.0000\n O O7 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2b036005-bbd0-4da5-af04-3f9ae4ab7c07", "mp_id": "mp-1209534", "action_prompt": "Move the atom at index 4 towards the atom at index 11 by 1.9164 angstrom in the cif file.", "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 0.1831 0.8493 0.2980 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 0.6705 0.4389 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 0.9918 0.6274 0.2869 1.0000\n B B7 1.0000 0.5082 0.1274 0.7869 1.0000\n B B8 1.0000 0.4918 0.8726 0.2869 1.0000\n B B9 1.0000 0.1608 0.0447 0.5846 1.0000\n B B10 1.0000 0.8392 0.9553 0.0846 1.0000\n B B11 1.0000 0.6608 0.4553 0.5846 1.0000\n B B12 1.0000 0.3392 0.5447 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 0.7169 0.3539 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 0.7456 0.2797 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 0.9071 0.8096 0.0844 1.0000\n O O7 1.0000 0.5929 0.3096 0.5844 1.0000\n O O8 1.0000 0.4071 0.6904 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 0.6318 0.4916 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 0.6987 0.9970 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 0.8891 0.7589 0.2842 1.0000\n O O23 1.0000 0.6109 0.2589 0.7842 1.0000\n O O24 1.0000 0.3891 0.7411 0.2842 1.0000\n O O25 1.0000 0.0471 0.5520 0.2158 1.0000\n O O26 1.0000 0.9529 0.4480 0.7158 1.0000\n O O27 1.0000 0.5471 0.9480 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 0.4046 0.4374 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 0.8054 0.4738 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": "MoveTowardsAtomAction", "problem_id": "c92ed662-3349-46fc-aebd-02016317366a", "mp_id": "mp-1209695", "action_prompt": "Move the atom at index 45 towards the atom at index 24 by 1.9694 angstrom in the cif file.", "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 0.3485 0.6971 0.2319 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.7499 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 0.1433 0.2866 0.5645 1.0000\n Ni Ni10 1.0000 0.1433 0.8567 0.5645 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": "MoveTowardsAtomAction", "problem_id": "4c13fd42-6ce2-4f09-b640-b06eb1822cb1", "mp_id": "mp-1210015", "action_prompt": "Move the atom at index 3 towards the atom at index 6 by 2.3260 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 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 0.1933 0.4918 0.8067 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": "MoveTowardsAtomAction", "problem_id": "7fd31006-8519-4318-bb33-2639624cd1ba", "mp_id": "mp-1210035", "action_prompt": "Move the atom at index 9 towards the atom at index 17 by 1.1205 angstrom in the cif file.", "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 0.4333 0.2298 0.7493 1.0000\n Nd Nd2 1.0000 0.5667 0.7702 0.2507 1.0000\n Nd Nd3 1.0000 0.9333 0.7702 0.7507 1.0000\n Nd Nd4 1.0000 0.0667 0.2298 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 0.8532 0.3725 0.1086 1.0000\n O O3 1.0000 0.6959 0.2522 0.5492 1.0000\n O O4 1.0000 0.3041 0.7478 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 0.2054 0.1346 0.5553 1.0000\n O O8 1.0000 0.7946 0.8654 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 0.5327 0.6522 0.7467 1.0000\n O O12 1.0000 0.4673 0.3478 0.2533 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "08b3c540-d978-4c2b-997f-acee16045dac", "mp_id": "mp-1210161", "action_prompt": "Move the atom at index 3 towards the atom at index 21 by 1.8947 angstrom in the cif file.", "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 0.7500 0.6705 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 0.1233 0.5818 0.0935 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 0.2525 0.8289 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": "MoveTowardsAtomAction", "problem_id": "810076e9-1104-495e-a7e7-08fa8f76bdaf", "mp_id": "mp-1210237", "action_prompt": "Move the atom at index 7 towards the atom at index 3 by 2.6227 angstrom in the cif file.", "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 0.4451 0.2957 0.4920 1.0000\n F F2 1.0000 0.8037 0.9531 0.5080 1.0000\n F F3 1.0000 0.2957 0.8037 0.8506 1.0000\n F F4 1.0000 0.2709 0.7678 0.6366 1.0000\n F F5 1.0000 0.9531 0.4451 0.1494 1.0000\n F F6 1.0000 0.5549 0.0469 0.8506 1.0000\n F F7 1.0000 0.0469 0.1963 0.4920 1.0000\n F F8 1.0000 0.7043 0.5549 0.5080 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "38a37043-74d4-4a07-81b4-cbc5e3f19167", "mp_id": "mp-1210462", "action_prompt": "Move the atom at index 19 towards the atom at index 18 by 0.1205 angstrom in the cif file.", "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 0.5760 0.7536 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 0.3071 0.9847 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 0.7905 0.1228 0.5979 1.0000\n H H5 1.0000 0.7252 0.5575 0.0979 1.0000\n H H6 1.0000 0.8075 0.4752 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 0.8174 0.0536 0.6665 1.0000\n N N5 1.0000 0.8801 0.5986 0.1748 1.0000\n N N6 1.0000 0.8486 0.6301 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": "MoveTowardsAtomAction", "problem_id": "b88f45bf-2fd1-4c1e-903f-d451bd8492b5", "mp_id": "mp-1210502", "action_prompt": "Move the atom at index 6 towards the atom at index 9 by 1.8757 angstrom in the cif file.", "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 0.8448 0.4603 0.4110 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 0.2627 0.5440 0.7460 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 0.8355 0.2556 0.0445 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 0.0475 0.4022 0.1933 1.0000\n O O16 1.0000 0.9525 0.5978 0.8067 1.0000\n O O17 1.0000 0.8273 0.8285 0.1159 1.0000\n O O18 1.0000 0.1727 0.1715 0.8841 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 0.0055 0.3279 0.6009 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "252bbb8d-c6f1-425f-8320-cda323b73758", "mp_id": "mp-1210518", "action_prompt": "Move the atom at index 16 towards the atom at index 14 by 1.5726 angstrom in the cif file.", "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 0.6213 0.8403 0.8739 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 0.5603 0.2395 0.3475 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": "MoveTowardsAtomAction", "problem_id": "e1dcaf1a-8d71-4595-8906-a37e9c61d946", "mp_id": "mp-1210584", "action_prompt": "Move the atom at index 9 towards the atom at index 0 by 0.3769 angstrom in the cif file.", "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 0.7126 0.7126 0.7126 1.0000\n O O3 1.0000 0.7500 0.7500 0.2500 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 0.7500 0.2500 1.0000\n O O7 1.0000 0.2500 0.7500 0.7500 1.0000\n O O8 1.0000 0.7500 0.2500 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a2b71d2d-ad38-4f6d-92e2-84130ce68f2f", "mp_id": "mp-1211181", "action_prompt": "Move the atom at index 5 towards the atom at index 8 by 0.2779 angstrom in the cif file.", "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 0.3924 0.0992 0.7632 1.0000\n Na Na2 1.0000 0.6076 0.9008 0.2368 1.0000\n Na Na3 1.0000 0.9008 0.6076 0.7368 1.0000\n Na Na4 1.0000 0.0992 0.3924 0.2632 1.0000\n P P1 1.0000 0.2863 0.4779 0.8667 1.0000\n P P2 1.0000 0.7059 0.4860 0.1511 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 0.6200 0.0903 0.3461 1.0000\n O O2 1.0000 0.3800 0.9097 0.6539 1.0000\n O O3 1.0000 0.9097 0.3800 0.1539 1.0000\n O O4 1.0000 0.0903 0.6200 0.8461 1.0000\n O O5 1.0000 0.4834 0.5166 0.7500 1.0000\n O O6 1.0000 0.5166 0.4834 0.2500 1.0000\n O O7 1.0000 0.4164 0.6600 0.5385 1.0000\n O O8 1.0000 0.5836 0.3400 0.4615 1.0000\n O O9 1.0000 0.3400 0.5836 0.9615 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 0.7496 0.6904 0.5852 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 0.8087 0.0547 0.6496 1.0000\n O O22 1.0000 0.1913 0.9453 0.3504 1.0000\n O O23 1.0000 0.3246 0.4982 0.5851 1.0000\n O O24 1.0000 0.6754 0.5018 0.4149 1.0000\n O O25 1.0000 0.5018 0.6754 0.9149 1.0000\n O O26 1.0000 0.4982 0.3246 0.0851 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f60ab61a-b0e6-4715-acd4-6d5671251017", "mp_id": "mp-1211192", "action_prompt": "Move the atom at index 27 towards the atom at index 19 by 0.2843 angstrom in the cif file.", "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 0.7233 0.1355 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 0.0263 0.0422 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 0.8163 0.1421 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 0.8401 0.1728 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 0.5430 0.4217 0.3295 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": "MoveTowardsAtomAction", "problem_id": "c3196c4f-b407-45b6-9e4d-81d7bd074f34", "mp_id": "mp-1211198", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 0.3570 angstrom in the cif file.", "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 0.1777 0.8223 0.2500 1.0000\n Li Li3 1.0000 0.1779 0.8221 0.7500 1.0000\n Li Li4 1.0000 0.8221 0.1779 0.2500 1.0000\n Li Li5 1.0000 0.6947 0.6947 0.0000 1.0000\n Li Li6 1.0000 0.3053 0.3053 0.5000 1.0000\n Si Si1 1.0000 0.3191 0.3191 0.0000 1.0000\n Si Si2 1.0000 0.6331 0.6331 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": "MoveTowardsAtomAction", "problem_id": "9b0ccc7a-d79c-49c0-a4dd-92e43d97066d", "mp_id": "mp-1211303", "action_prompt": "Move the atom at index 10 towards the atom at index 14 by 2.3737 angstrom in the cif file.", "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 0.6478 0.6478 0.6098 1.0000\n Br Br2 1.0000 0.3522 0.3522 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 0.6017 0.2218 0.8322 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": "MoveTowardsAtomAction", "problem_id": "85f449ba-ee65-47cd-b9f8-8cc2cf044ced", "mp_id": "mp-1211402", "action_prompt": "Move the atom at index 14 towards the atom at index 8 by 1.8141 angstrom in the cif file.", "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 0.7500 0.2344 0.2657 1.0000\n La La3 1.0000 0.7500 0.0157 0.4844 1.0000\n La La4 1.0000 0.2343 0.4687 0.4844 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 0.0156 0.0313 0.2656 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 0.0157 0.4844 0.7500 1.0000\n La La11 1.0000 0.2656 0.0156 0.0313 1.0000\n La La12 1.0000 0.2344 0.2656 0.7500 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 0.1593 0.2449 0.4898 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": "MoveTowardsAtomAction", "problem_id": "c10830d8-ad3c-44a7-ba8c-0c44e1c3c81a", "mp_id": "mp-1211546", "action_prompt": "Move the atom at index 6 towards the atom at index 10 by 0.9870 angstrom in the cif file.", "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 0.4905 0.3432 0.5129 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 0.1836 0.9366 0.0949 1.0000\n O O4 1.0000 0.8164 0.0634 0.9051 1.0000\n O O5 1.0000 0.3477 0.6083 0.2579 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 0.3763 0.3291 0.0110 1.0000\n O O12 1.0000 0.6237 0.6708 0.9890 1.0000\n O O13 1.0000 0.8201 0.2916 0.1722 1.0000\n O O14 1.0000 0.1799 0.7084 0.8278 1.0000\n O O15 1.0000 0.3904 0.1030 0.7765 1.0000\n O O16 1.0000 0.6096 0.8970 0.2235 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d0e7b3d9-6198-4ee0-96bb-2da4177b9ef6", "mp_id": "mp-1211686", "action_prompt": "Move the atom at index 39 towards the atom at index 25 by 1.9763 angstrom in the cif file.", "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 0.0255 0.6893 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 0.5255 0.8107 1.0000\n O O6 1.0000 0.1023 0.4745 0.6893 1.0000\n O O7 1.0000 0.6023 0.0255 0.1893 1.0000\n O O8 1.0000 0.3977 0.9745 0.8107 1.0000\n O O9 1.0000 0.2693 0.8385 0.0988 1.0000\n O O10 1.0000 0.7307 0.1615 0.9012 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 0.3384 0.9012 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 0.3740 0.4165 0.6288 1.0000\n O O25 1.0000 0.2460 0.6893 0.4076 1.0000\n O O26 1.0000 0.7540 0.3107 0.5924 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 0.1893 0.5924 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": "MoveTowardsAtomAction", "problem_id": "24e179e5-4218-4139-91fc-93abeafe9e82", "mp_id": "mp-1211861", "action_prompt": "Move the atom at index 11 towards the atom at index 8 by 2.4008 angstrom in the cif file.", "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 0.2171 0.2621 0.1655 1.0000\n C C2 1.0000 0.9484 0.9034 0.1655 1.0000\n C C3 1.0000 0.1534 0.9671 0.6655 1.0000\n C C4 1.0000 0.1865 0.2997 0.1936 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 0.0966 0.7829 0.8345 1.0000\n C C8 1.0000 0.7379 0.0516 0.8345 1.0000\n N N1 1.0000 0.3050 0.1786 0.1045 1.0000\n N N2 1.0000 0.7995 0.9259 0.1045 1.0000\n N N3 1.0000 0.1759 0.0550 0.6045 1.0000\n N N4 1.0000 0.9450 0.5714 0.3955 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 0.0741 0.6950 0.8955 1.0000\n N N8 1.0000 0.8214 0.2005 0.8955 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d93f0b57-fc91-4af9-ae83-ac8a6a9a1bf1", "mp_id": "mp-1211971", "action_prompt": "Move the atom at index 37 towards the atom at index 19 by 0.8481 angstrom in the cif file.", "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 0.2273 0.2069 0.8833 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 0.3786 0.1478 0.8356 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 0.0887 0.1468 0.8193 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 0.5701 0.4363 0.6439 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 0.2254 0.3575 0.8414 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": "MoveTowardsAtomAction", "problem_id": "df3d6819-e5b1-4771-b6ba-80b2d4af12ba", "mp_id": "mp-1212118", "action_prompt": "Move the atom at index 9 towards the atom at index 0 by 2.5451 angstrom in the cif file.", "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 0.2500 0.5097 0.2025 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 0.3672 0.4359 0.1741 1.0000\n Rh Rh3 1.0000 0.7500 0.6951 0.4190 1.0000\n Rh Rh4 1.0000 0.2500 0.3049 0.5810 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "83783306-6e2d-486d-9bf7-7e32a8b4e5f3", "mp_id": "mp-1212387", "action_prompt": "Move the atom at index 16 towards the atom at index 9 by 1.2459 angstrom in the cif file.", "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 0.6994 0.6577 0.6875 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 0.2089 0.1893 0.7752 1.0000\n F F1 1.0000 0.8867 0.4500 0.4743 1.0000\n F F2 1.0000 0.3867 0.5500 0.5257 1.0000\n F F3 1.0000 0.4285 0.9346 0.7718 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 0.9960 0.4513 0.7882 1.0000\n F F8 1.0000 0.4960 0.5487 0.2118 1.0000\n F F9 1.0000 0.7003 0.7576 0.9791 1.0000\n F F10 1.0000 0.2003 0.2424 0.0209 1.0000\n F F11 1.0000 0.7094 0.8644 0.4718 1.0000\n F F12 1.0000 0.2094 0.1356 0.5282 1.0000\n F F13 1.0000 0.4830 0.2871 0.6358 1.0000\n F F14 1.0000 0.9944 0.6188 0.2145 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "954ef7b5-32e4-41c4-acfd-c9eb8ca99aea", "mp_id": "mp-1212504", "action_prompt": "Move the atom at index 24 towards the atom at index 63 by 2.9034 angstrom in the cif file.", "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 0.3120 0.7486 1.0000\n Nd Nd3 1.0000 0.4604 0.3120 0.2486 1.0000\n Nd Nd4 1.0000 0.5396 0.6880 0.7514 1.0000\n Nd Nd5 1.0000 0.7999 0.9217 0.4586 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 0.2614 0.7175 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 0.6254 0.5815 0.4520 1.0000\n H H6 1.0000 0.4777 0.5101 0.7136 1.0000\n H H7 1.0000 0.0223 0.5101 0.2136 1.0000\n H H8 1.0000 0.9777 0.4899 0.7864 1.0000\n H H9 1.0000 0.3169 0.8494 0.3427 1.0000\n H H10 1.0000 0.6831 0.1506 0.6573 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 0.2594 0.5160 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 0.5030 0.4426 1.0000\n H H20 1.0000 0.6057 0.4970 0.5574 1.0000\n W W1 1.0000 0.6252 0.5975 0.3392 1.0000\n W W2 1.0000 0.3748 0.4025 0.6608 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 0.4394 0.3583 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 0.4394 0.8583 1.0000\n O O5 1.0000 0.5644 0.9050 0.3907 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 0.8404 0.5405 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 0.6712 0.6141 1.0000\n O O21 1.0000 0.7935 0.6659 0.4385 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 0.4307 0.6179 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "641cce2e-7044-44da-97d8-efea0877d0c7", "mp_id": "mp-1212600", "action_prompt": "Move the atom at index 8 towards the atom at index 14 by 1.4617 angstrom in the cif file.", "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 0.4736 0.7282 0.4408 1.0000\n Cl Cl4 1.0000 0.5264 0.2718 0.5592 1.0000\n Cl Cl5 1.0000 0.2523 0.2137 0.2796 1.0000\n Cl Cl6 1.0000 0.8338 0.9233 0.6435 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": "MoveTowardsAtomAction", "problem_id": "c2fe4c78-a2b2-49fe-8776-9a7de0bd1b3d", "mp_id": "mp-1212621", "action_prompt": "Move the atom at index 42 towards the atom at index 34 by 0.7854 angstrom in the cif file.", "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 0.5897 0.8936 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 0.5115 0.9062 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 0.7588 0.7962 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 0.2938 0.9140 0.6664 1.0000\n F F12 1.0000 0.6934 0.0092 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": "MoveTowardsAtomAction", "problem_id": "530f02b5-ace2-46ee-92a9-ae254f0cc937", "mp_id": "mp-1212645", "action_prompt": "Move the atom at index 19 towards the atom at index 38 by 2.1914 angstrom in the cif file.", "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 0.2500 0.4420 0.2899 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 0.2500 0.8829 0.2107 1.0000\n C C1 1.0000 0.7500 0.4096 0.8506 1.0000\n C C2 1.0000 0.2500 0.5904 0.1494 1.0000\n N N1 1.0000 0.7500 0.2450 0.8726 1.0000\n N N2 1.0000 0.2500 0.7550 0.1274 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 0.4127 0.2864 0.6271 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 0.2500 0.0335 0.4573 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 0.2500 0.5734 0.2778 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 0.2500 0.8635 0.5959 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": "MoveTowardsAtomAction", "problem_id": "0d945d96-f24d-4bb8-9908-63dd7c2a7cec", "mp_id": "mp-1212670", "action_prompt": "Move the atom at index 10 towards the atom at index 7 by 1.8498 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.2500 0.2500 0.2500 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 0.4826 0.4826 0.6226 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": "MoveTowardsAtomAction", "problem_id": "235676b4-1b43-46bc-8b2f-f479ed73e61a", "mp_id": "mp-1212757", "action_prompt": "Move the atom at index 2 towards the atom at index 19 by 0.9558 angstrom in the cif file.", "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 0.0030 0.4669 0.2500 1.0000\n Eu Eu2 1.0000 0.9970 0.5331 0.7500 1.0000\n Eu Eu3 1.0000 0.5967 0.0277 0.6423 1.0000\n Eu Eu4 1.0000 0.4970 0.9669 0.2500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2968 0.2033 0.0313 1.0000\n O O2 1.0000 0.7032 0.7967 0.9687 1.0000\n O O3 1.0000 0.7968 0.2967 0.9687 1.0000\n O O4 1.0000 0.7032 0.7967 0.5313 1.0000\n O O5 1.0000 0.2032 0.7033 0.0313 1.0000\n O O6 1.0000 0.2968 0.2033 0.4687 1.0000\n O O7 1.0000 0.2032 0.7033 0.4687 1.0000\n O O8 1.0000 0.7968 0.2967 0.5313 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": "MoveTowardsAtomAction", "problem_id": "a42d664a-de55-4f9b-a1c2-e3f909efa1c3", "mp_id": "mp-1213080", "action_prompt": "Move the atom at index 6 towards the atom at index 4 by 0.7693 angstrom in the cif file.", "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 0.0000 0.5000 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 0.3363 0.5697 0.8352 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": "MoveTowardsAtomAction", "problem_id": "4a3421d4-856c-4b30-b363-97ab82a08ad7", "mp_id": "mp-1213206", "action_prompt": "Move the atom at index 20 towards the atom at index 19 by 1.9383 angstrom in the cif file.", "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 0.9356 0.8389 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 0.6954 0.8749 0.8324 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 0.8909 0.8184 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 0.6642 0.6306 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": "MoveTowardsAtomAction", "problem_id": "a5227904-c6ab-478f-8ee7-df1aee5eab2b", "mp_id": "mp-1213529", "action_prompt": "Move the atom at index 13 towards the atom at index 5 by 2.4757 angstrom in the cif file.", "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 0.5737 0.6754 0.7215 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 0.3019 0.4913 0.1287 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 0.5571 0.7148 0.7971 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": "MoveTowardsAtomAction", "problem_id": "82fe4700-8540-4b0a-913b-9cfef5736ded", "mp_id": "mp-1213562", "action_prompt": "Move the atom at index 22 towards the atom at index 12 by 1.7268 angstrom in the cif file.", "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 0.6795 0.7778 0.7347 1.0000\n N N8 1.0000 0.3866 0.2137 0.1448 1.0000\n N N9 1.0000 0.7914 0.2086 0.1244 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": "MoveTowardsAtomAction", "problem_id": "9b95871a-6616-4296-aad2-8e28c19bd3f1", "mp_id": "mp-1213790", "action_prompt": "Move the atom at index 14 towards the atom at index 23 by 1.6799 angstrom in the cif file.", "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 0.8811 0.0706 1.0000\n Co Co4 1.0000 0.2500 0.1189 0.9294 1.0000\n Co Co5 1.0000 0.2500 0.6031 0.2003 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 0.6630 0.8817 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 0.5679 0.3123 0.6260 1.0000\n O O4 1.0000 0.2500 0.5167 0.3763 1.0000\n O O5 1.0000 0.2500 0.7462 0.7574 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 0.5137 0.8698 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": "MoveTowardsAtomAction", "problem_id": "b89fa35c-0124-4726-9779-cc6e8c55e025", "mp_id": "mp-1214336", "action_prompt": "Move the atom at index 1 towards the atom at index 15 by 0.3630 angstrom in the cif file.", "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 0.5158 0.4839 0.0528 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.5132 1.0000\n Sm Sm2 1.0000 0.5000 0.5000 0.5132 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.7319 1.0000\n Cu Cu2 1.0000 0.0000 0.5000 0.7319 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": "MoveTowardsAtomAction", "problem_id": "5f5e1a9f-6e61-4e73-bc2b-ee61b200197d", "mp_id": "mp-1214464", "action_prompt": "Move the atom at index 8 towards the atom at index 7 by 0.7511 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Nb Nb2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5221 0.5221 0.1882 1.0000\n O O2 1.0000 0.7677 0.1882 0.5221 1.0000\n O O3 1.0000 0.1882 0.7677 0.5221 1.0000\n O O4 1.0000 0.5221 0.1882 0.5221 1.0000\n O O5 1.0000 0.8919 0.2201 0.5540 1.0000\n O O6 1.0000 0.2279 0.2279 0.5618 1.0000\n O O7 1.0000 0.5221 0.5221 0.7677 1.0000\n O O8 1.0000 0.1882 0.5221 0.7677 1.0000\n O O9 1.0000 0.2279 0.5618 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 0.8750 0.3750 0.8750 1.0000\n F F4 1.0000 0.8750 0.8750 0.3750 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "331c55c0-4934-4dd3-94e2-841eeb7f57f6", "mp_id": "mp-1214610", "action_prompt": "Move the atom at index 11 towards the atom at index 3 by 2.7922 angstrom in the cif file.", "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 0.6187 0.4999 0.5000 1.0000\n C C2 1.0000 0.3813 0.5001 0.5000 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 0.1188 0.5001 0.5000 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 0.5084 0.5970 0.2305 1.0000\n C C12 1.0000 0.5000 0.5000 0.6662 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cd07a7fa-f5a1-4560-9c94-7ec5e833caa9", "mp_id": "mp-1214788", "action_prompt": "Move the atom at index 41 towards the atom at index 54 by 1.9047 angstrom in the cif file.", "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 0.2357 0.6573 0.2154 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 0.5169 0.4831 0.3956 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 0.9663 0.4831 0.3956 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 0.5169 0.0337 0.3956 1.0000\n O O30 1.0000 0.4831 0.9663 0.6044 1.0000\n O O31 1.0000 0.8490 0.1510 0.4605 1.0000\n O O32 1.0000 0.1510 0.8490 0.5395 1.0000\n O O33 1.0000 0.3020 0.1510 0.4605 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 0.8490 0.6980 0.4605 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": "MoveTowardsAtomAction", "problem_id": "2b6fd77a-f2f5-49e0-b12b-9b40861c7afe", "mp_id": "mp-1214890", "action_prompt": "Move the atom at index 10 towards the atom at index 19 by 1.7995 angstrom in the cif file.", "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 0.5000 0.5000 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 0.6860 0.4565 0.4565 1.0000\n O O2 1.0000 0.3140 0.5435 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 0.6492 0.8250 0.6666 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 0.0415 0.4692 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 0.7911 0.5944 0.0864 1.0000\n F F6 1.0000 0.2089 0.4056 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 0.3732 0.7132 0.0296 1.0000\n F F10 1.0000 0.6268 0.2868 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": "MoveTowardsAtomAction", "problem_id": "208af39e-d94f-42cf-8b90-a7b62a4bc4de", "mp_id": "mp-1214936", "action_prompt": "Move the atom at index 35 towards the atom at index 50 by 0.5733 angstrom in the cif file.", "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 0.7103 0.1245 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 0.3934 0.1066 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 0.6142 0.5196 0.4685 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": "MoveTowardsAtomAction", "problem_id": "6e414595-ef93-4a71-ac56-77969fdbb515", "mp_id": "mp-1215141", "action_prompt": "Move the atom at index 32 towards the atom at index 22 by 1.3311 angstrom in the cif file.", "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 0.8989 0.0623 0.6363 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 0.2796 0.2678 0.8510 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 0.8393 0.9216 0.5717 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 0.8166 0.2550 0.4612 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 0.3773 0.5407 0.3463 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": "MoveTowardsAtomAction", "problem_id": "d3beb4be-59f0-4241-baa3-c0d45d5cf79d", "mp_id": "mp-1215289", "action_prompt": "Move the atom at index 16 towards the atom at index 1 by 2.7001 angstrom in the cif file.", "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 0.5000 0.2881 0.2900 1.0000\n Zr Zr2 1.0000 0.5000 0.2888 0.7103 1.0000\n Zr Zr3 1.0000 0.5000 0.7891 0.2091 1.0000\n Ta Ta1 1.0000 0.5000 0.4231 0.9989 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 0.0000 0.7536 0.9968 1.0000\n Ru Ru3 1.0000 0.0000 0.6249 0.6243 1.0000\n Ru Ru4 1.0000 0.0000 0.1230 0.1210 1.0000\n Ru Ru5 1.0000 0.4704 0.2790 0.7201 1.0000\n Ru Ru6 1.0000 0.0000 0.6227 0.3789 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fffa958d-0394-43ba-bd9d-01c48dfc33b2", "mp_id": "mp-1215601", "action_prompt": "Move the atom at index 2 towards the atom at index 10 by 1.8437 angstrom in the cif file.", "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 0.4033 0.2016 0.7639 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 0.8284 0.6569 0.2500 1.0000\n Cr Cr3 1.0000 0.3431 0.1716 0.2500 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": "MoveTowardsAtomAction", "problem_id": "1442f7f2-d3af-41fa-b1d8-364713fbef86", "mp_id": "mp-1215607", "action_prompt": "Move the atom at index 8 towards the atom at index 2 by 0.3900 angstrom in the cif file.", "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 0.3032 0.5000 0.5000 1.0000\n Ti Ti1 1.0000 0.8153 0.0000 0.5000 1.0000\n Sn Sn1 1.0000 0.6822 0.5000 0.0000 1.0000\n O O1 1.0000 0.4006 0.7164 0.1689 1.0000\n O O2 1.0000 0.0985 0.7807 0.6718 1.0000\n O O3 1.0000 0.0985 0.2193 0.3282 1.0000\n O O4 1.0000 0.4006 0.2836 0.8311 1.0000\n O O5 1.0000 0.6593 0.2008 0.3681 1.0000\n O O6 1.0000 0.8942 0.2297 0.8096 1.0000\n O O7 1.0000 0.8942 0.7703 0.1904 1.0000\n O O8 1.0000 0.6185 0.7467 0.6663 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "392a0dcb-7ea0-47c4-943e-eb18ecbc088e", "mp_id": "mp-1215624", "action_prompt": "Move the atom at index 8 towards the atom at index 1 by 0.8521 angstrom in the cif file.", "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 0.7524 0.4952 0.2524 1.0000\n Se Se3 1.0000 0.1569 0.6861 0.6569 1.0000\n Se Se4 1.0000 0.5316 0.8568 0.0716 1.0000\n Se Se5 1.0000 0.9476 0.1048 0.4476 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b2b37620-1832-4cbb-9746-3285e549130c", "mp_id": "mp-1215653", "action_prompt": "Move the atom at index 7 towards the atom at index 23 by 1.7298 angstrom in the cif file.", "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 0.1112 0.2285 0.5391 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 0.9567 0.4200 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 0.4274 0.4274 0.3936 1.0000\n O O10 1.0000 0.4266 0.4266 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 0.4200 0.9567 0.2875 1.0000\n O O15 1.0000 0.4202 0.9571 0.0862 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4eef26c1-e50f-4c21-8ef3-7ffa4e7a4e1e", "mp_id": "mp-1215929", "action_prompt": "Move the atom at index 11 towards the atom at index 1 by 0.4720 angstrom in the cif file.", "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 0.8298 0.1702 0.2520 1.0000\n Al Al4 1.0000 0.8298 0.6597 0.2520 1.0000\n Al Al5 1.0000 0.3403 0.1702 0.2520 1.0000\n Al Al6 1.0000 0.1702 0.8298 0.7480 1.0000\n Al Al7 1.0000 0.1702 0.3403 0.7480 1.0000\n Al Al8 1.0000 0.6350 0.8175 0.6968 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "815087ef-42d7-4e18-8e1c-1ed781b2f1bf", "mp_id": "mp-1216177", "action_prompt": "Move the atom at index 8 towards the atom at index 18 by 0.9548 angstrom in the cif file.", "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 0.0000 0.0000 0.4005 1.0000\n Y Y3 1.0000 0.0000 0.0000 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 0.5000 0.5000 0.3998 1.0000\n Pd Pd4 1.0000 0.3352 0.5000 0.6331 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 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "096a32d8-df84-48f9-961c-de4e0e80bcd2", "mp_id": "mp-1216179", "action_prompt": "Move the atom at index 3 towards the atom at index 0 by 0.2897 angstrom in the cif file.", "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 0.0000 0.3200 0.3200 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": "MoveTowardsAtomAction", "problem_id": "d986b3bf-e6d0-4101-815f-36de0278f513", "mp_id": "mp-1216787", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 0.9999 angstrom in the cif file.", "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 0.2910 0.6833 1.0000\n O O2 1.0000 0.6121 0.2256 0.1574 1.0000\n O O3 1.0000 0.6121 0.7744 0.8426 1.0000\n O O4 1.0000 0.9000 0.7090 0.3167 1.0000\n O O5 1.0000 0.1222 0.7353 0.8207 1.0000\n O O6 1.0000 0.3720 0.7587 0.3231 1.0000\n O O7 1.0000 0.5070 0.1391 0.6021 1.0000\n O O8 1.0000 0.1222 0.2647 0.1793 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "89665eea-9893-4273-8510-44d797bb8e7d", "mp_id": "mp-1216925", "action_prompt": "Move the atom at index 7 towards the atom at index 12 by 0.9118 angstrom in the cif file.", "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 0.7287 0.7713 0.2287 1.0000\n Fe Fe2 1.0000 0.2762 0.2238 0.7762 1.0000\n Fe Fe3 1.0000 0.4995 0.7836 0.7827 1.0000\n Fe Fe4 1.0000 0.4995 0.2173 0.2164 1.0000\n Fe Fe5 1.0000 0.5009 0.9976 0.5003 1.0000\n Fe Fe6 1.0000 0.2193 0.9206 0.5317 1.0000\n Fe Fe7 1.0000 0.5009 0.4997 0.0024 1.0000\n Fe Fe8 1.0000 0.0018 0.4997 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": "MoveTowardsAtomAction", "problem_id": "025a12a9-334f-4fa9-a03b-bf500ce26f91", "mp_id": "mp-1217133", "action_prompt": "Move the atom at index 8 towards the atom at index 6 by 2.3635 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 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 0.2360 0.2360 0.2360 1.0000\n N N4 1.0000 0.9011 0.9011 0.9011 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4808d530-80e7-47cc-a6f5-81825a894731", "mp_id": "mp-1217420", "action_prompt": "Move the atom at index 16 towards the atom at index 13 by 1.4124 angstrom in the cif file.", "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 0.3329 0.3319 0.5412 1.0000\n Th Th5 1.0000 0.0005 0.9986 0.8743 1.0000\n Th Th6 1.0000 0.6657 0.6656 0.2091 1.0000\n Os Os1 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os2 1.0000 0.1663 0.1667 0.3337 1.0000\n Os Os3 1.0000 0.8337 0.8333 0.6663 1.0000\n Os Os4 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.6664 0.1670 0.3334 1.0000\n Ru Ru2 1.0000 0.3336 0.8330 0.6666 1.0000\n Ru Ru3 1.0000 0.3318 0.3339 0.1671 1.0000\n Ru Ru4 1.0000 0.0000 0.0000 0.5000 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 0.1160 0.4641 0.3840 1.0000\n Ru Ru8 1.0000 0.8334 0.3333 0.6666 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cfbc83db-6838-4033-922d-6cf0552fe237", "mp_id": "mp-1217464", "action_prompt": "Move the atom at index 13 towards the atom at index 10 by 0.9995 angstrom in the cif file.", "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 0.0064 0.9936 0.0064 1.0000\n Ti Ti1 1.0000 0.6349 0.3651 0.6349 1.0000\n Fe Fe1 1.0000 0.7259 0.7741 0.2259 1.0000\n Fe Fe2 1.0000 0.2773 0.2227 0.7773 1.0000\n Fe Fe3 1.0000 0.4971 0.7800 0.7742 1.0000\n Fe Fe4 1.0000 0.4971 0.2258 0.2200 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 0.3576 0.6424 0.3576 1.0000\n Fe Fe10 1.0000 0.9996 0.3595 0.3588 1.0000\n Fe Fe11 1.0000 0.9996 0.6412 0.6405 1.0000\n N N1 1.0000 0.4643 0.9071 0.0929 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f7e80b02-dc25-4011-a340-aef8df0b2a92", "mp_id": "mp-1217479", "action_prompt": "Move the atom at index 8 towards the atom at index 2 by 2.0601 angstrom in the cif file.", "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 0.8614 0.2900 0.4527 1.0000\n H H2 1.0000 0.1386 0.7100 0.4527 1.0000\n H H3 1.0000 0.2900 0.8614 0.5473 1.0000\n H H4 1.0000 0.7100 0.1386 0.5473 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 0.3925 0.5401 0.8133 1.0000\n H H8 1.0000 0.7889 0.3632 0.9529 1.0000\n C C1 1.0000 0.6529 0.7646 0.2187 1.0000\n C C2 1.0000 0.3471 0.2354 0.2187 1.0000\n C C3 1.0000 0.7646 0.6529 0.7813 1.0000\n C C4 1.0000 0.2354 0.3471 0.7813 1.0000\n C C5 1.0000 0.8439 0.7329 0.2838 1.0000\n C C6 1.0000 0.1561 0.2671 0.2838 1.0000\n C C7 1.0000 0.7329 0.8439 0.7162 1.0000\n C C8 1.0000 0.2671 0.1561 0.7162 1.0000\n O O1 1.0000 0.8267 0.6382 0.3982 1.0000\n O O2 1.0000 0.1733 0.3618 0.3982 1.0000\n O O3 1.0000 0.6382 0.8267 0.6018 1.0000\n O O4 1.0000 0.3618 0.1733 0.6018 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 0.7341 0.2659 0.5000 1.0000\n O O10 1.0000 0.2659 0.7341 0.5000 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 0.4967 0.6949 0.2847 1.0000\n O O14 1.0000 0.5033 0.3051 0.2847 1.0000\n O O15 1.0000 0.6949 0.4967 0.7153 1.0000\n O O16 1.0000 0.3051 0.5033 0.7153 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": "MoveTowardsAtomAction", "problem_id": "c768e18f-cc23-4e62-89e3-5cbca0dd7a55", "mp_id": "mp-1217682", "action_prompt": "Move the atom at index 0 towards the atom at index 5 by 0.3648 angstrom in the cif file.", "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 0.0350 0.0350 0.3523 1.0000\n Tb Tb2 1.0000 0.0000 0.0000 0.6714 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 0.5000 0.3322 1.0000\n Al Al3 1.0000 0.5000 0.5000 0.6678 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 0.5000 0.5000 1.0000\n Al Al9 1.0000 0.0000 0.5000 0.8421 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2731cf52-adba-44d1-bfd1-ccd6a2b07243", "mp_id": "mp-1217834", "action_prompt": "Move the atom at index 10 towards the atom at index 6 by 0.9592 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 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 0.7637 0.5000 0.2637 1.0000\n Mn Mn6 1.0000 0.2363 0.5000 0.7363 1.0000\n Al Al1 1.0000 0.6530 0.6530 0.0000 1.0000\n Al Al2 1.0000 0.3470 0.3470 0.0000 1.0000\n Al Al3 1.0000 0.3388 0.0000 0.3388 1.0000\n Al Al4 1.0000 0.5687 0.1088 0.6775 1.0000\n Al Al5 1.0000 0.1970 0.6970 0.5000 1.0000\n Al Al6 1.0000 0.8030 0.3030 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d58eb382-2f1c-4e90-b35f-6d72a4353eb6", "mp_id": "mp-1218011", "action_prompt": "Move the atom at index 10 towards the atom at index 5 by 0.9020 angstrom in the cif file.", "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 0.1428 0.8572 0.5000 1.0000\n Pr Pr1 1.0000 0.6364 0.3636 0.0000 1.0000\n Pr Pr2 1.0000 0.3613 0.6387 0.0000 1.0000\n Pr Pr3 1.0000 0.8643 0.1357 0.5000 1.0000\n Cr Cr1 1.0000 0.5007 0.4993 0.5000 1.0000\n Ni Ni1 1.0000 0.0031 0.9969 0.0000 1.0000\n O O1 1.0000 0.7414 0.7494 0.2476 1.0000\n O O2 1.0000 0.2506 0.2586 0.7524 1.0000\n O O3 1.0000 0.7414 0.7494 0.7524 1.0000\n O O4 1.0000 0.2506 0.2586 0.2476 1.0000\n O O5 1.0000 0.7493 0.2507 0.0000 1.0000\n O O6 1.0000 0.3366 0.6634 0.5000 1.0000\n O O7 1.0000 0.1762 0.8238 0.0000 1.0000\n O O8 1.0000 0.6725 0.3275 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ccf7c209-7379-4158-81ce-8342cb75f6e1", "mp_id": "mp-1218423", "action_prompt": "Move the atom at index 14 towards the atom at index 9 by 1.8582 angstrom in the cif file.", "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 0.8708 0.6143 0.5000 1.0000\n Sr Sr3 1.0000 0.1292 0.3857 0.5000 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 0.2506 0.7494 0.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.7494 0.2506 0.0000 1.0000\n O O1 1.0000 0.3750 0.6250 0.0000 1.0000\n O O2 1.0000 0.6250 0.3750 0.0000 1.0000\n O O3 1.0000 0.8700 0.1300 0.0000 1.0000\n O O4 1.0000 0.1300 0.8700 0.0000 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 0.1841 0.4632 0.0000 1.0000\n O O8 1.0000 0.2581 0.2581 0.0000 1.0000\n O O9 1.0000 0.2527 0.7473 0.5000 1.0000\n O O10 1.0000 0.5000 0.5000 0.5000 1.0000\n O O11 1.0000 0.7473 0.2527 0.5000 1.0000\n O O12 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cc79835e-f503-4a58-aa7a-a3300545d208", "mp_id": "mp-1218682", "action_prompt": "Move the atom at index 8 towards the atom at index 33 by 2.8917 angstrom in the cif file.", "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 0.0000 0.2577 0.2577 1.0000\n Sr Sr2 1.0000 0.0000 0.7423 0.7423 1.0000\n Sr Sr3 1.0000 0.7423 0.0000 0.7423 1.0000\n Sr Sr4 1.0000 0.2577 0.0000 0.2577 1.0000\n Sr Sr5 1.0000 0.5000 0.7538 0.2538 1.0000\n Sr Sr6 1.0000 0.5000 0.2462 0.7462 1.0000\n Sr Sr7 1.0000 0.2462 0.5000 0.7462 1.0000\n Sr Sr8 1.0000 0.7538 0.5000 0.2538 1.0000\n Fe Fe1 1.0000 0.3601 0.0521 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 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 Co Co1 1.0000 0.7410 0.7410 0.0000 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 0.1049 0.1049 0.7646 1.0000\n O O6 1.0000 0.3402 0.3402 0.2354 1.0000\n O O7 1.0000 0.3402 0.1049 0.0000 1.0000\n O O8 1.0000 0.1049 0.3402 0.0000 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 0.5000 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "f6b576aa-dfaa-402f-8179-e88f66a4226f", "mp_id": "mp-1218922", "action_prompt": "Move the atom at index 5 towards the atom at index 4 by 0.6304 angstrom in the cif file.", "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 0.2108 0.2108 0.2108 1.0000\n S S1 1.0000 0.7022 0.7022 0.7022 1.0000\n S S2 1.0000 0.1007 0.1007 0.1007 1.0000\n S S3 1.0000 0.5002 0.5002 0.5002 1.0000\n S S4 1.0000 0.8995 0.8995 0.8995 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f2a20fd8-7900-4d27-a1cb-e7b54655f0d4", "mp_id": "mp-1219071", "action_prompt": "Move the atom at index 6 towards the atom at index 7 by 0.8697 angstrom in the cif file.", "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 0.8998 0.8998 0.6002 1.0000\n B B4 1.0000 0.3998 0.3998 0.1002 1.0000\n B B5 1.0000 0.5394 0.8391 0.5394 1.0000\n B B6 1.0000 0.1002 0.3998 0.1002 1.0000\n B B7 1.0000 0.6002 0.6002 0.8998 1.0000\n B B8 1.0000 0.1002 0.1002 0.3998 1.0000\n B B9 1.0000 0.8998 0.6002 0.8998 1.0000\n B B10 1.0000 0.3998 0.1002 0.3998 1.0000\n B B11 1.0000 0.6002 0.8998 0.8998 1.0000\n B B12 1.0000 0.1002 0.3998 0.3998 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "45d2be57-acb4-440b-9e04-bbb050729e0c", "mp_id": "mp-1219127", "action_prompt": "Move the atom at index 8 towards the atom at index 1 by 0.5021 angstrom in the cif file.", "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 0.0000 0.5000 0.4963 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 0.2126 0.7874 0.5017 1.0000\n O O3 1.0000 0.2126 0.4252 0.5017 1.0000\n O O4 1.0000 0.7874 0.5748 0.5017 1.0000\n O O5 1.0000 0.7123 0.1570 0.5003 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": "MoveTowardsAtomAction", "problem_id": "b72a6fb5-4920-4716-a7a5-15366e04e272", "mp_id": "mp-1219578", "action_prompt": "Move the atom at index 15 towards the atom at index 0 by 1.0797 angstrom in the cif file.", "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 0.2500 0.1580 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 0.2500 0.8020 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 0.0532 0.7055 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 0.4468 0.7055 0.9119 1.0000\n O O8 1.0000 0.0935 0.7018 0.4965 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 0.2500 0.9420 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": "MoveTowardsAtomAction", "problem_id": "ed15682c-3be3-4b38-9551-184a74b9dca2", "mp_id": "mp-1219615", "action_prompt": "Move the atom at index 0 towards the atom at index 5 by 0.2630 angstrom in the cif file.", "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 0.2493 0.3730 0.6143 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 0.2477 0.8371 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 0.0565 0.7397 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": "MoveTowardsAtomAction", "problem_id": "6a4a507d-558e-471b-98cc-db81a4ff13bb", "mp_id": "mp-1219892", "action_prompt": "Move the atom at index 19 towards the atom at index 22 by 0.8830 angstrom in the cif file.", "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 0.3334 0.6667 0.0441 1.0000\n Se Se3 1.0000 0.1485 0.2308 0.0140 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 0.1845 0.4359 0.5080 1.0000\n Se Se7 1.0000 0.2514 0.8156 0.5080 1.0000\n Se Se8 1.0000 0.5641 0.7486 0.5080 1.0000\n Se Se9 1.0000 0.4125 0.1721 0.2785 1.0000\n Se Se10 1.0000 0.7595 0.5875 0.2785 1.0000\n Se Se11 1.0000 0.7769 0.2690 0.3548 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 0.5009 0.4241 0.7672 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ed939cfb-8e55-48ec-9d45-f176c59bac4c", "mp_id": "mp-1219893", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 0.9400 angstrom in the cif file.", "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 0.7970 0.2477 0.9497 1.0000\n O O2 1.0000 0.3879 0.6393 0.5278 1.0000\n O O3 1.0000 0.2012 0.3536 0.4516 1.0000\n O O4 1.0000 0.7012 0.6464 0.0484 1.0000\n O O5 1.0000 0.2030 0.7523 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 0.2988 0.3536 0.9516 1.0000\n O O9 1.0000 0.9674 0.8567 0.7452 1.0000\n O O10 1.0000 0.4674 0.1433 0.7548 1.0000\n O O11 1.0000 0.0326 0.1433 0.2548 1.0000\n O O12 1.0000 0.5326 0.8567 0.2452 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0628ca26-b869-4122-98ec-f3759b4a8908", "mp_id": "mp-1220065", "action_prompt": "Move the atom at index 38 towards the atom at index 35 by 0.8937 angstrom in the cif file.", "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 0.2318 0.7317 0.7319 1.0000\n Rb Rb2 1.0000 0.5000 0.0000 0.0000 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 0.2921 0.1073 0.6272 1.0000\n Cr Cr4 1.0000 0.5432 0.3585 0.8781 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 0.6258 0.1255 0.6242 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 0.1557 0.9985 0.0077 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 0.6814 0.3557 0.0264 1.0000\n Se Se14 1.0000 0.9316 0.6072 0.2766 1.0000\n Se Se15 1.0000 0.1795 0.8551 0.5246 1.0000\n Se Se16 1.0000 0.4527 0.1271 0.7073 1.0000\n Se Se17 1.0000 0.2655 0.6161 0.2718 1.0000\n Se Se18 1.0000 0.5155 0.8664 0.5219 1.0000\n Se Se19 1.0000 0.7656 0.1163 0.7718 1.0000\n Se Se20 1.0000 0.0159 0.3663 0.0216 1.0000\n Se Se21 1.0000 0.4845 0.1336 0.4781 1.0000\n Se Se22 1.0000 0.7345 0.3839 0.7282 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 0.0956 0.1176 0.7736 1.0000\n Se Se28 1.0000 0.3457 0.3683 0.0241 1.0000\n Se Se29 1.0000 0.1545 0.1325 0.4762 1.0000\n Se Se30 1.0000 0.4047 0.3819 0.7262 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": "MoveTowardsAtomAction", "problem_id": "5303303f-af8d-48d6-b9aa-1e4be5167911", "mp_id": "mp-1220070", "action_prompt": "Move the atom at index 15 towards the atom at index 5 by 1.3325 angstrom in the cif file.", "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 0.3742 0.7511 0.2541 1.0000\n Pr Pr2 1.0000 0.6258 0.2489 0.7459 1.0000\n Fe Fe1 1.0000 0.1774 0.5829 0.8253 1.0000\n Fe Fe2 1.0000 0.4344 0.3235 0.0807 1.0000\n Fe Fe3 1.0000 0.2698 0.4196 0.3315 1.0000\n Fe Fe4 1.0000 0.8562 0.8327 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 0.8226 0.4171 0.1747 1.0000\n Fe Fe10 1.0000 0.5656 0.6765 0.9193 1.0000\n Fe Fe11 1.0000 0.7302 0.5804 0.6685 1.0000\n Fe Fe12 1.0000 0.1438 0.1673 0.0823 1.0000\n Fe Fe13 1.0000 0.8091 0.8324 0.5786 1.0000\n Fe Fe14 1.0000 0.6169 0.2198 0.4379 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 0.1231 0.2481 0.7488 1.0000\n Fe Fe18 1.0000 0.8769 0.7519 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 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b3caa51c-705b-4c39-8109-49a6fb312289", "mp_id": "mp-1220202", "action_prompt": "Move the atom at index 2 towards the atom at index 8 by 1.8358 angstrom in the cif file.", "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 0.0017 0.7175 1.0000\n Nd Nd3 1.0000 0.2846 0.3751 0.3366 1.0000\n Nd Nd4 1.0000 0.0000 0.9941 0.2814 1.0000\n Zn Zn1 1.0000 0.5000 0.6950 0.4196 1.0000\n Zn Zn2 1.0000 0.0000 0.7987 0.9191 1.0000\n Zn Zn3 1.0000 0.0000 0.3109 0.5759 1.0000\n Au Au1 1.0000 0.5000 0.7727 0.0878 1.0000\n Au Au2 1.0000 0.5000 0.2883 0.4303 1.0000\n Au Au3 1.0000 0.0000 0.2161 0.8930 1.0000\n Au Au4 1.0000 0.0000 0.7186 0.5868 1.0000\n Au Au5 1.0000 0.5000 0.2097 0.0875 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4e557862-7f97-44bf-b38f-4019297aa6fc", "mp_id": "mp-1220419", "action_prompt": "Move the atom at index 1 towards the atom at index 2 by 0.9177 angstrom in the cif file.", "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 0.1598 0.4506 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.3455 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 0.0000 0.5000 0.6545 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 0.5000 0.7502 0.2514 1.0000\n Cu Cu3 1.0000 0.5000 0.2498 0.7486 1.0000\n Cu Cu4 1.0000 0.5000 0.2498 0.2514 1.0000\n Cu Cu5 1.0000 0.5000 0.7502 0.7486 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f382df7d-4a52-4719-834d-e193b64aa04c", "mp_id": "mp-1220444", "action_prompt": "Move the atom at index 2 towards the atom at index 13 by 1.7734 angstrom in the cif file.", "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 0.1137 0.6274 0.2499 1.0000\n Nb Nb2 1.0000 0.5137 0.8863 0.2499 1.0000\n Nb Nb3 1.0000 0.3520 0.3437 0.6080 1.0000\n Nb Nb4 1.0000 0.8863 0.3725 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": "MoveTowardsAtomAction", "problem_id": "d881a576-33a0-4760-8e44-34e10d36028c", "mp_id": "mp-1220553", "action_prompt": "Move the atom at index 12 towards the atom at index 10 by 0.2979 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0000 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 0.5000 0.0000 0.0000 1.0000\n N N10 1.0000 0.5000 0.5000 0.0000 1.0000\n N N11 1.0000 0.0262 0.0000 0.4738 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": "MoveTowardsAtomAction", "problem_id": "9a1eac11-811c-4be7-91ee-12973cf79ec3", "mp_id": "mp-1220692", "action_prompt": "Move the atom at index 0 towards the atom at index 11 by 2.1764 angstrom in the cif file.", "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 0.4846 0.4846 0.2687 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb3 1.0000 0.0000 0.5000 0.0000 1.0000\n Ir Ir1 1.0000 0.0000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "9253dfc7-6b23-449e-9381-81e28a658e49", "mp_id": "mp-1220760", "action_prompt": "Move the atom at index 12 towards the atom at index 18 by 0.4032 angstrom in the cif file.", "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 0.0025 0.3263 0.0000 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 0.7868 0.5720 0.0693 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": "MoveTowardsAtomAction", "problem_id": "b32b84b8-da7c-468c-ab54-b6a406dcb052", "mp_id": "mp-1221207", "action_prompt": "Move the atom at index 17 towards the atom at index 4 by 1.0077 angstrom in the cif file.", "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 0.4735 0.9437 0.3892 1.0000\n Na Na2 1.0000 0.9437 0.4735 0.8892 1.0000\n Na Na3 1.0000 0.8623 0.7194 0.1876 1.0000\n Na Na4 1.0000 0.2875 0.1357 0.2184 1.0000\n Na Na5 1.0000 0.8496 0.1392 0.2047 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 0.0525 0.5284 0.3882 1.0000\n Ca Ca2 1.0000 0.4794 0.5305 0.3861 1.0000\n Ca Ca3 1.0000 0.5284 0.0525 0.8882 1.0000\n Ca Ca4 1.0000 0.5305 0.4794 0.8861 1.0000\n Si Si1 1.0000 0.6627 0.3295 0.5004 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 0.6391 0.7112 0.1054 1.0000\n P P5 1.0000 0.2015 0.8061 0.1038 1.0000\n P P6 1.0000 0.8007 0.6061 0.5899 1.0000\n P P7 1.0000 0.3932 0.2028 0.6238 1.0000\n P P8 1.0000 0.8061 0.2015 0.6038 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9daf9484-7cae-4913-85b9-0a68270aad1b", "mp_id": "mp-1221380", "action_prompt": "Move the atom at index 10 towards the atom at index 2 by 2.2691 angstrom in the cif file.", "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 0.2084 0.8008 0.9809 1.0000\n O O2 1.0000 0.2820 0.2942 0.5329 1.0000\n O O3 1.0000 0.5498 0.4318 0.2813 1.0000\n O O4 1.0000 0.7183 0.7333 0.0453 1.0000\n O O5 1.0000 0.7895 0.2144 0.0414 1.0000\n O O6 1.0000 0.7222 0.7306 0.4554 1.0000\n O O7 1.0000 0.2055 0.7964 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 0.4239 0.0253 0.2470 1.0000\n O O12 1.0000 0.0651 0.5184 0.2529 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "41130541-ec61-4096-a8a5-24aaa45740b1", "mp_id": "mp-1221838", "action_prompt": "Move the atom at index 3 towards the atom at index 11 by 2.3646 angstrom in the cif file.", "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 0.2500 0.8750 0.3750 1.0000\n Mn Mn3 1.0000 0.7500 0.3750 0.3750 1.0000\n Cr Cr1 1.0000 0.6291 0.4381 0.6753 1.0000\n Cr Cr2 1.0000 0.9925 0.9963 0.0112 1.0000\n O O1 1.0000 0.2518 0.1259 0.6223 1.0000\n O O2 1.0000 0.7470 0.1137 0.1393 1.0000\n O O3 1.0000 0.7470 0.6333 0.1393 1.0000\n O O4 1.0000 0.2274 0.1137 0.1393 1.0000\n O O5 1.0000 0.2482 0.6241 0.1277 1.0000\n O O6 1.0000 0.7530 0.6363 0.6107 1.0000\n O O7 1.0000 0.7530 0.1167 0.6107 1.0000\n O O8 1.0000 0.2726 0.6363 0.6107 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a097d22f-6d5c-4c20-b88e-cc8eccb1b9d7", "mp_id": "mp-1221843", "action_prompt": "Move the atom at index 15 towards the atom at index 10 by 0.3465 angstrom in the cif file.", "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 0.1245 0.3755 0.2500 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 0.2020 0.9503 0.0884 1.0000\n Mn Mn5 1.0000 0.5497 0.2980 0.4116 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 0.8785 0.2897 0.0825 1.0000\n Al Al4 1.0000 0.2103 0.6215 0.4175 1.0000\n Al Al5 1.0000 0.5440 0.9560 0.7500 1.0000\n Al Al6 1.0000 0.5373 0.6292 0.0858 1.0000\n Al Al7 1.0000 0.8708 0.9626 0.4142 1.0000\n Al Al8 1.0000 0.2051 0.2949 0.7500 1.0000\n Si Si1 1.0000 0.4552 0.0448 0.2500 1.0000\n Si Si2 1.0000 0.7652 0.4289 0.5970 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": "MoveTowardsAtomAction", "problem_id": "bf27df1b-1aa1-4aa4-9cad-ac2e8ed728bc", "mp_id": "mp-1221998", "action_prompt": "Move the atom at index 6 towards the atom at index 1 by 1.7960 angstrom in the cif file.", "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 0.5000 0.0000 0.4262 1.0000\n O O2 1.0000 1.0000 0.0000 0.5000 1.0000\n O O3 1.0000 0.8390 0.3223 0.0000 1.0000\n O O4 1.0000 0.3390 0.3222 0.5000 1.0000\n O O5 1.0000 0.1611 0.6777 1.0000 1.0000\n O O6 1.0000 0.6611 0.6777 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f0e76116-dc4a-4288-bbcf-30dbcd713c95", "mp_id": "mp-1222146", "action_prompt": "Move the atom at index 10 towards the atom at index 7 by 0.7899 angstrom in the cif file.", "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 0.0000 0.9992 0.9990 1.0000\n In In2 1.0000 0.5000 0.5013 0.9982 1.0000\n Ga Ga1 1.0000 0.0000 0.7886 0.6419 1.0000\n Ga Ga2 1.0000 0.0000 0.2055 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 0.4263 0.3099 0.8040 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": "MoveTowardsAtomAction", "problem_id": "d9168799-b032-4809-ac82-51087a55c08e", "mp_id": "mp-1222327", "action_prompt": "Move the atom at index 4 towards the atom at index 11 by 1.9631 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4316 0.7406 0.7323 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": "MoveTowardsAtomAction", "problem_id": "d946edde-c31c-4309-a94c-6549eb3c2518", "mp_id": "mp-1222509", "action_prompt": "Move the atom at index 5 towards the atom at index 1 by 1.9256 angstrom in the cif file.", "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 0.3710 0.3125 0.4446 1.0000\n O O2 1.0000 0.9341 0.6102 0.2355 1.0000\n O O3 1.0000 0.0659 0.3898 0.7645 1.0000\n O O4 1.0000 0.6102 0.9341 0.2355 1.0000\n O O5 1.0000 0.7869 0.7869 0.7849 1.0000\n O O6 1.0000 0.2131 0.2131 0.2151 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "baffb8d3-a233-4321-b73f-790715273721", "mp_id": "mp-1222563", "action_prompt": "Move the atom at index 18 towards the atom at index 24 by 0.5751 angstrom in the cif file.", "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 0.7489 0.7509 0.9993 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 0.6084 0.5689 0.6781 1.0000\n In In1 1.0000 0.3949 0.9277 0.8222 1.0000\n Si Si1 1.0000 0.8852 0.9962 0.7812 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 0.1321 0.1261 0.4317 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": "MoveTowardsAtomAction", "problem_id": "6d6e09a7-cfd5-4ac9-a6f8-b0f6a1f61182", "mp_id": "mp-1222827", "action_prompt": "Move the atom at index 6 towards the atom at index 0 by 0.7406 angstrom in the cif file.", "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 0.5000 0.0000 0.2507 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.7493 1.0000\n Si Si1 1.0000 0.3819 0.3819 0.0982 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.6264 1.0000\n Si Si3 1.0000 0.0000 0.0000 0.3736 1.0000\n Si Si4 1.0000 0.5000 0.5000 0.8714 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4077c404-4c0d-45eb-9997-cd92b68c83e1", "mp_id": "mp-1223169", "action_prompt": "Move the atom at index 18 towards the atom at index 13 by 0.4135 angstrom in the cif file.", "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 0.8749 0.3731 0.3731 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 0.8915 0.8915 0.3595 1.0000\n O O7 1.0000 0.8915 0.3595 0.8915 1.0000\n O O8 1.0000 0.3731 0.8749 0.3731 1.0000\n O O9 1.0000 0.1251 0.6269 0.6269 1.0000\n O O10 1.0000 0.6405 0.1085 0.1085 1.0000\n O O11 1.0000 0.6499 0.6499 0.1455 1.0000\n O O12 1.0000 0.1085 0.1085 0.6405 1.0000\n O O13 1.0000 0.1085 0.6405 0.1085 1.0000\n O O14 1.0000 0.6269 0.1251 0.6269 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9b4fe9b9-292e-45ca-9f13-1a2eee09ebc9", "mp_id": "mp-1223295", "action_prompt": "Move the atom at index 7 towards the atom at index 11 by 0.4205 angstrom in the cif file.", "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 0.0722 0.4733 0.3248 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 0.9989 0.9910 0.7504 1.0000\n Zr Zr2 1.0000 0.0011 0.0090 0.2496 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 0.4570 0.4294 0.7471 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 0.9572 0.2074 0.9176 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 0.0624 0.6711 0.4457 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bf02db54-e5bf-48ea-a83e-ae4db3c1056b", "mp_id": "mp-1223429", "action_prompt": "Move the atom at index 37 towards the atom at index 36 by 2.9260 angstrom in the cif file.", "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 0.8101 0.9755 0.7601 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 0.7582 0.5828 0.7641 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 0.4139 0.4009 0.9215 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 0.6974 0.7546 0.4209 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 0.6635 0.7435 0.0813 1.0000\n O O21 1.0000 0.0800 0.3365 0.0813 1.0000\n O O22 1.0000 0.2022 0.3562 0.2678 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": "MoveTowardsAtomAction", "problem_id": "34030975-19b4-4fff-8fd8-2821874b7774", "mp_id": "mp-1223578", "action_prompt": "Move the atom at index 8 towards the atom at index 72 by 2.5334 angstrom in the cif file.", "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 0.1695 0.9943 0.4954 1.0000\n Mg Mg2 1.0000 0.1696 0.4943 0.4953 1.0000\n Mg Mg3 1.0000 0.6696 0.7443 0.4953 1.0000\n Mg Mg4 1.0000 0.6696 0.2443 0.4953 1.0000\n Mg Mg5 1.0000 0.1190 0.7920 0.3919 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 0.0489 0.9735 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 0.4970 0.9957 0.4957 1.0000\n Fe Fe2 1.0000 0.9970 0.7455 0.4956 1.0000\n Fe Fe3 1.0000 0.4971 0.4957 0.4956 1.0000\n Fe Fe4 1.0000 0.9970 0.2456 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 0.8826 0.7192 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 0.9531 0.0260 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 0.6206 0.0276 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 0.9371 0.8345 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 0.7780 0.0560 0.8280 1.0000\n O O25 1.0000 0.0187 0.0448 0.4001 1.0000\n O O26 1.0000 0.0187 0.5448 0.4001 1.0000\n O O27 1.0000 0.5187 0.7948 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 0.8543 0.2867 0.3869 1.0000\n O O32 1.0000 0.8542 0.7867 0.3869 1.0000\n O O33 1.0000 0.4793 0.7104 0.6106 1.0000\n O O34 1.0000 0.4793 0.2104 0.6106 1.0000\n O O35 1.0000 0.9792 0.4605 0.6106 1.0000\n O O36 1.0000 0.9792 0.9605 0.6106 1.0000\n O O37 1.0000 0.1495 0.2122 0.6113 1.0000\n O O38 1.0000 0.1495 0.7123 0.6114 1.0000\n O O39 1.0000 0.6495 0.9623 0.6114 1.0000\n O O40 1.0000 0.6495 0.4623 0.6114 1.0000\n O O41 1.0000 0.1588 0.7847 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 0.6588 0.0346 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 0.8356 0.7160 0.5898 1.0000\n O O48 1.0000 0.8357 0.2161 0.5897 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4f88caa7-aa13-4efd-bf15-0ffd661a0164", "mp_id": "mp-1223597", "action_prompt": "Move the atom at index 35 towards the atom at index 23 by 0.8729 angstrom in the cif file.", "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 0.0000 0.0000 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 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0915 0.5000 0.0000 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 0.3134 0.7150 1.0000\n Si Si4 1.0000 0.5933 0.8156 0.2181 1.0000\n Si Si5 1.0000 0.9034 0.8158 0.7142 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 0.6133 0.6574 1.0000\n O O4 1.0000 0.5205 0.1134 0.1449 1.0000\n O O5 1.0000 0.9887 0.1025 0.6533 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 0.3917 0.8416 1.0000\n O O9 1.0000 0.0896 0.7752 0.1131 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 0.7255 0.8861 1.0000\n O O14 1.0000 0.4252 0.2127 0.3882 1.0000\n O O15 1.0000 0.9045 0.2745 0.1139 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 0.2128 0.8562 1.0000\n O O19 1.0000 0.2483 0.3017 0.6359 1.0000\n O O20 1.0000 0.7158 0.7380 0.2306 1.0000\n O O21 1.0000 0.7433 0.8266 0.6373 1.0000\n O O22 1.0000 0.2532 0.2909 0.1414 1.0000\n O O23 1.0000 0.7433 0.1734 0.3627 1.0000\n O O24 1.0000 0.2532 0.7091 0.8586 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fef301ec-e87b-439a-b8a8-bf47317d825c", "mp_id": "mp-1223626", "action_prompt": "Move the atom at index 0 towards the atom at index 16 by 0.3764 angstrom in the cif file.", "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 0.0292 0.0292 0.0000 1.0000\n Ba Ba1 1.0000 0.3936 0.8023 0.1959 1.0000\n Ba Ba2 1.0000 0.8023 0.6064 0.4087 1.0000\n Ba Ba3 1.0000 0.1977 0.3936 0.5913 1.0000\n Ba Ba4 1.0000 0.6064 0.1977 0.8041 1.0000\n Fe Fe1 1.0000 0.9499 0.6497 0.1005 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 0.1506 0.0501 0.6998 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 0.8494 0.9499 0.3002 1.0000\n Fe Fe10 1.0000 0.2500 0.7500 0.5000 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 0.6558 0.6558 0.0000 1.0000\n As As7 1.0000 0.0552 0.4551 0.1992 1.0000\n As As8 1.0000 0.4551 0.2559 0.3999 1.0000\n As As9 1.0000 0.8560 0.0552 0.6001 1.0000\n As As10 1.0000 0.2559 0.8560 0.8008 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e41a0880-40c8-4499-bccf-36190e4dad50", "mp_id": "mp-1223895", "action_prompt": "Move the atom at index 0 towards the atom at index 13 by 0.7133 angstrom in the cif file.", "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 0.5602 0.0859 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 0.2501 0.3565 1.0000\n Rh Rh4 1.0000 0.5000 0.7499 0.3565 1.0000\n Rh Rh5 1.0000 0.7499 0.5000 0.6435 1.0000\n Rh Rh6 1.0000 0.2501 0.5000 0.6435 1.0000\n Rh Rh7 1.0000 0.0000 0.2476 0.1490 1.0000\n Rh Rh8 1.0000 0.0000 0.7524 0.1490 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a1b51923-4e7a-455f-9a6d-66696f7238d5", "mp_id": "mp-1224478", "action_prompt": "Move the atom at index 0 towards the atom at index 10 by 0.1178 angstrom in the cif file.", "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 0.5997 0.4994 0.5692 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 0.9055 0.0358 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 0.3156 0.8985 1.0000\n F F4 1.0000 0.5908 0.6844 0.1015 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1c3e4f7f-dff8-4fa8-b7ec-28300aa127cb", "mp_id": "mp-1224502", "action_prompt": "Move the atom at index 0 towards the atom at index 4 by 2.0492 angstrom in the cif file.", "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 0.5666 0.4334 0.2272 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 0.9941 0.0059 0.2653 1.0000\n Al Al2 1.0000 0.9941 0.0059 0.7347 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 0.1734 0.3472 0.5000 1.0000\n Co Co3 1.0000 0.6528 0.8266 0.5000 1.0000\n Co Co4 1.0000 0.1705 0.8295 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f44337b3-5e05-410d-b5d8-b886fbcb4cd8", "mp_id": "mp-1225147", "action_prompt": "Move the atom at index 9 towards the atom at index 10 by 1.5343 angstrom in the cif file.", "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 0.1274 0.1274 0.6179 1.0000\n Ni Ni2 1.0000 0.1274 0.6179 0.1274 1.0000\n Ni Ni3 1.0000 0.6179 0.1274 0.1274 1.0000\n Ni Ni4 1.0000 0.1274 0.1274 0.1274 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.5332 0.7486 0.2514 1.0000\n S S2 1.0000 0.2514 0.7486 0.2514 1.0000\n S S3 1.0000 0.7486 0.2514 0.2514 1.0000\n S S4 1.0000 0.2514 0.2514 0.7486 1.0000\n S S5 1.0000 0.7486 0.2514 0.7486 1.0000\n S S6 1.0000 0.2514 0.7486 0.7486 1.0000\n S S7 1.0000 0.7500 0.7500 0.7500 1.0000\n S S8 1.0000 0.2500 0.2500 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2df41e02-1005-4675-a997-290da9cfac8c", "mp_id": "mp-1225213", "action_prompt": "Move the atom at index 7 towards the atom at index 10 by 2.3179 angstrom in the cif file.", "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 0.6930 0.3480 0.9574 1.0000\n Gd Gd2 1.0000 0.3058 0.3481 0.3457 1.0000\n Gd Gd3 1.0000 0.3018 0.9547 0.3473 1.0000\n Gd Gd4 1.0000 0.6981 0.3512 0.3484 1.0000\n Gd Gd5 1.0000 0.3795 0.1904 0.8108 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 0.4268 0.7126 0.4837 1.0000\n Gd Gd9 1.0000 0.0008 0.1898 0.1899 1.0000\n Gd Gd10 1.0000 0.0012 0.8070 0.1933 1.0000\n Gd Gd11 1.0000 0.1288 0.5638 0.9397 1.0000\n Gd Gd12 1.0000 0.4959 0.9314 0.9405 1.0000\n Gd Gd13 1.0000 0.4995 0.5646 0.9373 1.0000\n Gd Gd14 1.0000 0.8693 0.9307 0.5656 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": "MoveTowardsAtomAction", "problem_id": "32853681-74b2-4901-ba65-8f759586b861", "mp_id": "mp-1225229", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 0.5438 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.6385 0.3615 0.6385 1.0000\n Fe Fe2 1.0000 0.3615 0.6385 0.3615 1.0000\n Fe Fe3 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe4 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe5 1.0000 0.4465 0.7579 0.7044 1.0000\n Fe Fe6 1.0000 0.5000 0.2112 0.2112 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 0.7370 0.7630 0.2370 1.0000\n Si Si2 1.0000 0.2630 0.2370 0.7630 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ac36a6bb-9048-4b43-ad63-d0409a8d989f", "mp_id": "mp-1225237", "action_prompt": "Move the atom at index 9 towards the atom at index 25 by 2.6274 angstrom in the cif file.", "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 0.5526 0.5169 0.2500 1.0000\n C C5 1.0000 0.5134 0.7337 0.2500 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": "MoveTowardsAtomAction", "problem_id": "2f755dbe-24a6-416d-b909-36a5f47b304d", "mp_id": "mp-1225440", "action_prompt": "Move the atom at index 18 towards the atom at index 16 by 2.0482 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.0000 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 0.5793 0.6981 0.7513 1.0000\n O O12 1.0000 0.1687 0.8259 0.7460 1.0000\n O O13 1.0000 0.5799 0.8259 0.1572 1.0000\n O O14 1.0000 0.1687 0.4227 0.3428 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cbc7b191-3c2f-470b-a119-366c723a0ed4", "mp_id": "mp-1225651", "action_prompt": "Move the atom at index 18 towards the atom at index 15 by 0.8713 angstrom in the cif file.", "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 0.6705 0.8463 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 0.0000 0.0000 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 0.0000 0.9785 0.8164 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 0.5475 0.3630 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 0.8034 0.7141 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 0.0843 0.7632 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 0.0000 0.0867 0.9312 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": "MoveTowardsAtomAction", "problem_id": "ec61b341-f86f-4c2e-8ffe-98458b186e53", "mp_id": "mp-1225781", "action_prompt": "Move the atom at index 13 towards the atom at index 2 by 2.5309 angstrom in the cif file.", "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 0.7499 0.6478 0.9964 1.0000\n Sc Sc6 1.0000 0.7501 0.3517 0.3482 1.0000\n Si Si1 1.0000 0.5597 0.0001 0.0250 1.0000\n Si Si2 1.0000 0.8771 0.3324 0.1203 1.0000\n Si Si3 1.0000 0.7500 0.9999 0.6216 1.0000\n Si Si4 1.0000 0.2501 0.4062 0.9862 1.0000\n Si Si5 1.0000 0.2500 0.5939 0.5801 1.0000\n Si Si6 1.0000 0.2500 1.0000 0.4124 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2ba97ce7-71c3-4fa2-af35-c102143a1004", "mp_id": "mp-1226113", "action_prompt": "Move the atom at index 24 towards the atom at index 9 by 2.7764 angstrom in the cif file.", "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 0.1917 0.8099 0.5970 1.0000\n H H16 1.0000 0.2084 0.5943 0.6047 1.0000\n H H17 1.0000 0.9628 0.5523 0.8910 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 0.8642 0.4786 0.8032 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 0.2554 0.4380 0.4945 1.0000\n O O2 1.0000 0.2461 0.0712 0.4911 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 0.8304 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1343250a-e283-4d99-9290-e376835148d8", "mp_id": "mp-1226144", "action_prompt": "Move the atom at index 3 towards the atom at index 14 by 2.1739 angstrom in the cif file.", "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 0.0000 0.7276 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.2647 0.0000 1.0000\n Cr Cr3 1.0000 0.0000 0.3864 0.3895 1.0000\n Cr Cr4 1.0000 0.0000 0.7703 0.6776 1.0000\n Cr Cr5 1.0000 0.0000 0.8692 0.1366 1.0000\n Cr Cr6 1.0000 0.0000 0.3864 0.6106 1.0000\n Cr Cr7 1.0000 0.5000 0.1298 0.5000 1.0000\n Cr Cr8 1.0000 0.5000 0.5995 0.0000 1.0000\n Cr Cr9 1.0000 0.5000 0.2041 0.2057 1.0000\n Cr Cr10 1.0000 0.5000 0.6788 0.6784 1.0000\n Cr Cr11 1.0000 0.5000 0.6788 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": "MoveTowardsAtomAction", "problem_id": "e6097a66-d295-4ac1-bb56-d6bcc65664a3", "mp_id": "mp-1226291", "action_prompt": "Move the atom at index 12 towards the atom at index 11 by 1.2643 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Ag Ag1 1.0000 0.8848 0.6348 0.2500 1.0000\n Ag Ag2 1.0000 0.1152 0.3652 0.7500 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 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 0.2780 0.4102 0.0284 1.0000\n S S8 1.0000 0.7084 0.2450 0.4634 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ab45e3ff-b8a2-450d-b14d-6f9104cbce07", "mp_id": "mp-1226695", "action_prompt": "Move the atom at index 6 towards the atom at index 39 by 2.5603 angstrom in the cif file.", "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 0.2999 0.7057 0.2499 1.0000\n H H1 1.0000 0.5694 0.9787 0.7089 1.0000\n H H2 1.0000 0.0082 0.4107 0.8074 1.0000\n H H3 1.0000 0.4306 0.0213 0.2911 1.0000\n H H4 1.0000 0.9918 0.5893 0.1926 1.0000\n H H5 1.0000 0.7891 0.4200 0.8160 1.0000\n H H6 1.0000 0.7131 0.4651 0.5415 1.0000\n H H7 1.0000 0.4696 0.7193 0.0403 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 0.1768 0.4069 0.1930 1.0000\n H H13 1.0000 0.7223 0.3926 0.9646 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 0.5640 0.9129 0.1764 1.0000\n H H20 1.0000 0.0588 0.4702 0.3227 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 0.2507 0.8505 0.0336 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 0.0754 0.0178 0.1722 1.0000\n Br Br1 1.0000 0.7790 0.8092 0.5135 1.0000\n Br Br2 1.0000 0.1820 0.2211 0.9834 1.0000\n Br Br3 1.0000 0.2210 0.1908 0.4865 1.0000\n Br Br4 1.0000 0.8180 0.7789 0.0166 1.0000\n N N1 1.0000 0.4924 0.5129 0.7500 1.0000\n N N2 1.0000 0.5076 0.4871 0.2500 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 0.4895 0.8874 0.2580 1.0000\n N N6 1.0000 0.1095 0.5254 0.2403 1.0000\n N N7 1.0000 0.6741 0.2773 0.9284 1.0000\n N N8 1.0000 0.7220 0.3191 0.5720 1.0000\n N N9 1.0000 0.3259 0.7227 0.0716 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 0.0844 0.9361 0.2534 1.0000\n O O1 1.0000 0.4964 0.6522 0.8160 1.0000\n O O2 1.0000 0.3547 0.5150 0.6837 1.0000\n O O3 1.0000 0.5036 0.3478 0.1840 1.0000\n O O4 1.0000 0.6453 0.4850 0.3163 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d5ddd9d6-4172-4e9e-9fa7-1551a4dc61ca", "mp_id": "mp-1227099", "action_prompt": "Move the atom at index 3 towards the atom at index 9 by 0.7121 angstrom in the cif file.", "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 0.9881 0.8044 0.5000 1.0000\n Ca Ca2 1.0000 0.4881 0.1956 0.0000 1.0000\n Y Y1 1.0000 0.5155 0.3133 0.5000 1.0000\n Y Y2 1.0000 0.0464 0.6615 0.0879 1.0000\n Ti Ti1 1.0000 0.0003 0.2471 0.7505 1.0000\n Ti Ti2 1.0000 0.5003 0.7529 0.2505 1.0000\n Ti Ti3 1.0000 0.0003 0.2471 0.2495 1.0000\n Ti Ti4 1.0000 0.5003 0.7529 0.7495 1.0000\n O O1 1.0000 0.1932 0.9467 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 0.7954 0.5418 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 0.4146 0.7187 0.5000 1.0000\n O O10 1.0000 0.1039 0.2219 0.5000 1.0000\n O O11 1.0000 0.6039 0.7781 0.0000 1.0000\n O O12 1.0000 0.9146 0.2813 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f9a1a886-cb47-459e-a438-8aa7328e09aa", "mp_id": "mp-1227106", "action_prompt": "Move the atom at index 12 towards the atom at index 2 by 1.2686 angstrom in the cif file.", "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 0.7996 0.6169 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 0.6167 0.8044 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 0.7269 0.4758 0.4991 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": "MoveTowardsAtomAction", "problem_id": "3c3835e5-f9d5-4a82-b3d2-8bc25f54e1f2", "mp_id": "mp-1227447", "action_prompt": "Move the atom at index 27 towards the atom at index 41 by 1.5135 angstrom in the cif file.", "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 0.9974 0.0000 0.5501 1.0000\n Fe Fe2 1.0000 0.0119 0.0000 0.0473 1.0000\n Fe Fe3 1.0000 0.3641 0.0000 0.2856 1.0000\n Fe Fe4 1.0000 0.6329 0.6391 0.2803 1.0000\n Fe Fe5 1.0000 0.9937 0.3609 0.2803 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 0.3192 0.3303 0.1694 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 0.6629 0.3311 0.3925 1.0000\n Fe Fe22 1.0000 0.3318 0.6689 0.3925 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 0.6592 0.1830 0.6635 1.0000\n Fe Fe29 1.0000 0.3468 0.3498 0.5919 1.0000\n Fe Fe30 1.0000 0.9971 0.6502 0.5919 1.0000\n Ge Ge1 1.0000 0.0036 0.0000 0.2478 1.0000\n Ge Ge2 1.0000 0.0065 0.0000 0.7495 1.0000\n Ge Ge3 1.0000 0.3391 0.0000 0.4858 1.0000\n Ge Ge4 1.0000 0.6544 0.6538 0.4835 1.0000\n Ge Ge5 1.0000 0.0005 0.3462 0.4835 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": "MoveTowardsAtomAction", "problem_id": "554cf5c7-5ab8-4e95-95aa-6259830cb001", "mp_id": "mp-1227574", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 1.5620 angstrom in the cif file.", "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 0.5000 0.5434 0.8147 1.0000\n Ca Ca2 1.0000 0.5000 0.0393 0.6764 1.0000\n Ca Ca3 1.0000 0.0000 0.4636 0.1934 1.0000\n Ca Ca4 1.0000 0.0000 0.9422 0.3252 1.0000\n Cd Cd1 1.0000 0.5000 0.1439 0.0631 1.0000\n Cd Cd2 1.0000 0.0000 0.5700 0.5997 1.0000\n Cd Cd3 1.0000 0.0000 0.8628 0.9369 1.0000\n Au Au1 1.0000 0.5000 0.7500 0.1242 1.0000\n Au Au2 1.0000 0.5000 0.2453 0.3711 1.0000\n Au Au3 1.0000 0.0000 0.2507 0.8684 1.0000\n Au Au4 1.0000 0.0000 0.7471 0.6339 1.0000\n Au Au5 1.0000 0.5000 0.6473 0.4327 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fbfba2bc-163e-4400-b484-d8921d940276", "mp_id": "mp-1227644", "action_prompt": "Move the atom at index 19 towards the atom at index 12 by 2.3730 angstrom in the cif file.", "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 0.2041 0.9081 0.4538 1.0000\n Fe Fe1 1.0000 0.7963 0.0933 0.5464 1.0000\n Si Si1 1.0000 0.8672 0.6215 0.5974 1.0000\n Si Si2 1.0000 0.3661 0.6203 0.0967 1.0000\n Si Si3 1.0000 0.0413 0.1944 0.8115 1.0000\n Si Si4 1.0000 0.5403 0.1936 0.3095 1.0000\n Si Si5 1.0000 0.6338 0.3799 0.9035 1.0000\n Si Si6 1.0000 0.1350 0.3813 0.4025 1.0000\n Si Si7 1.0000 0.4585 0.8054 0.6908 1.0000\n Si Si8 1.0000 0.9593 0.8066 0.1899 1.0000\n O O1 1.0000 0.1690 0.6321 0.6672 1.0000\n O O2 1.0000 0.6694 0.6332 0.1665 1.0000\n O O3 1.0000 0.8136 0.3334 0.8168 1.0000\n O O4 1.0000 0.4125 0.3481 0.4966 1.0000\n O O5 1.0000 0.3308 0.3674 0.8338 1.0000\n O O6 1.0000 0.8305 0.3666 0.3336 1.0000\n O O7 1.0000 0.6871 0.6680 0.6837 1.0000\n O O8 1.0000 0.1862 0.6669 0.1833 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 0.2634 0.6123 0.4424 1.0000\n O O15 1.0000 0.4854 0.8847 0.8063 1.0000\n O O16 1.0000 0.9849 0.8852 0.3056 1.0000\n O O17 1.0000 0.8719 0.7930 0.5127 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 0.5371 0.0255 0.3958 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": "MoveTowardsAtomAction", "problem_id": "242dcbce-1b1a-408d-9d4b-e274463f3a97", "mp_id": "mp-1227756", "action_prompt": "Move the atom at index 9 towards the atom at index 13 by 1.9959 angstrom in the cif file.", "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 0.1938 0.3745 0.4273 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 0.1880 0.8120 0.4275 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 0.3361 0.6639 0.0025 1.0000\n S S1 1.0000 0.6661 0.3339 0.1494 1.0000\n S S2 1.0000 0.4990 0.6069 0.6475 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": "MoveTowardsAtomAction", "problem_id": "1c837f12-d048-4c96-b485-baccfc4c28bf", "mp_id": "mp-1227836", "action_prompt": "Move the atom at index 7 towards the atom at index 2 by 2.0514 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O4 1.0000 0.1882 0.1882 0.5627 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": "MoveTowardsAtomAction", "problem_id": "24ab3279-65b5-4ad9-a318-df0d44765af7", "mp_id": "mp-1227849", "action_prompt": "Move the atom at index 0 towards the atom at index 19 by 1.8036 angstrom in the cif file.", "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 0.5159 0.8293 0.4938 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 0.7127 0.3011 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 0.7694 0.0255 0.0299 1.0000\n O O3 1.0000 0.4111 0.3109 0.5212 1.0000\n O O4 1.0000 0.6583 0.7037 0.5241 1.0000\n O O5 1.0000 0.6631 0.8662 0.4394 1.0000\n O O6 1.0000 0.2963 0.1695 0.4744 1.0000\n O O7 1.0000 0.9917 0.3657 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 0.6155 0.6332 0.0352 1.0000\n O O14 1.0000 0.3872 0.3680 0.9552 1.0000\n O O15 1.0000 0.8549 0.9373 0.4876 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cd67df75-dd4e-4dcb-8b21-fb5645e86241", "mp_id": "mp-1227954", "action_prompt": "Move the atom at index 21 towards the atom at index 2 by 1.1427 angstrom in the cif file.", "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 0.2558 0.8143 0.0751 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 0.7396 0.0578 0.0673 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 0.5276 0.0551 0.2734 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 0.7650 0.9405 0.4310 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 0.9738 0.9477 0.2195 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 0.5910 0.7847 0.3418 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 0.9092 0.2156 0.1573 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": "MoveTowardsAtomAction", "problem_id": "cb886dee-c979-4139-b452-ad9be2a8fdaa", "mp_id": "mp-1228056", "action_prompt": "Move the atom at index 0 towards the atom at index 20 by 2.0496 angstrom in the cif file.", "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 0.2270 0.3621 0.1899 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 0.5000 0.1229 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 0.5000 0.8771 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 0.5000 0.9509 1.0000\n B B9 1.0000 0.5000 0.2022 0.1229 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 0.2022 0.8771 1.0000\n B B13 1.0000 0.5000 0.5000 0.0491 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 0.7978 0.1229 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 0.7978 0.8771 1.0000\n B B21 1.0000 0.7978 0.5000 0.1229 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 0.5000 0.8771 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5a9a0295-2f1a-4b2c-9193-7869447ada53", "mp_id": "mp-1228315", "action_prompt": "Move the atom at index 7 towards the atom at index 15 by 2.8127 angstrom in the cif file.", "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 0.1364 0.8636 0.0354 1.0000\n Cu Cu3 1.0000 0.7701 0.2299 0.0000 1.0000\n Cu Cu4 1.0000 0.2299 0.7701 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": "MoveTowardsAtomAction", "problem_id": "7a12be83-bd0a-4851-a2f8-8b141a4f1d46", "mp_id": "mp-1228494", "action_prompt": "Move the atom at index 2 towards the atom at index 8 by 2.5383 angstrom in the cif file.", "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 0.2787 0.2787 0.3027 1.0000\n Pb Pb1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7860 0.3002 0.1970 1.0000\n O O2 1.0000 0.6998 0.2140 0.8030 1.0000\n O O3 1.0000 0.2140 0.6998 0.8030 1.0000\n O O4 1.0000 0.3002 0.7860 0.1970 1.0000\n O O5 1.0000 0.2592 0.2592 0.3165 1.0000\n O O6 1.0000 0.7408 0.7408 0.6835 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1235aa31-42fb-49b0-b0ff-b62c53c5e69e", "mp_id": "mp-1228522", "action_prompt": "Move the atom at index 5 towards the atom at index 4 by 1.4988 angstrom in the cif file.", "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 0.8758 0.3707 0.1030 1.0000\n Al Al3 1.0000 0.3758 0.6293 0.8970 1.0000\n Al Al4 1.0000 0.3784 0.8382 0.5003 1.0000\n Zn Zn1 1.0000 0.8793 0.9691 0.8886 1.0000\n Zn Zn2 1.0000 0.8680 0.8098 0.4466 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 0.4939 0.9600 0.9005 1.0000\n S S2 1.0000 0.5019 0.5726 0.6986 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 0.5072 0.3767 0.0948 1.0000\n S S6 1.0000 0.9939 0.0400 0.0995 1.0000\n S S7 1.0000 0.0072 0.6233 0.9052 1.0000\n S S8 1.0000 0.9901 0.2444 0.6904 1.0000\n S S9 1.0000 0.0089 0.8362 0.5046 1.0000\n S S10 1.0000 0.0019 0.4274 0.3014 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "47aa955c-2c0f-46a5-84e0-fc75333672f5", "mp_id": "mp-1228836", "action_prompt": "Move the atom at index 38 towards the atom at index 42 by 1.4289 angstrom in the cif file.", "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 0.1675 0.8325 0.8908 1.0000\n Fe Fe11 1.0000 0.1675 0.3349 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 0.6667 0.3333 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 0.0000 0.0000 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 0.0277 0.5534 0.7905 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": "MoveTowardsAtomAction", "problem_id": "616d58e9-bee6-4329-8914-025b7d584003", "mp_id": "mp-1229286", "action_prompt": "Move the atom at index 60 towards the atom at index 12 by 0.5934 angstrom in the cif file.", "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 0.6667 0.3335 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 0.7665 0.8820 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 0.8835 0.7660 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 0.1159 0.8818 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 0.0978 0.5470 0.8865 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 0.9966 0.9939 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": "MoveTowardsAtomAction", "problem_id": "65ff5279-00db-4bbb-92ca-3fc24b1481d9", "mp_id": "mp-1232260", "action_prompt": "Move the atom at index 1 towards the atom at index 18 by 1.5406 angstrom in the cif file.", "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 0.3803 0.7692 0.5244 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 0.2500 0.1094 0.0871 1.0000\n In In2 1.0000 0.7500 0.8906 0.9129 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 0.2500 0.1452 0.7022 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": "MoveTowardsAtomAction", "problem_id": "c2c63808-9691-46ae-8d2a-a5873e196445", "mp_id": "mp-1232340", "action_prompt": "Move the atom at index 13 towards the atom at index 0 by 2.1307 angstrom in the cif file.", "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 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.3788 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 0.3704 0.3704 0.8021 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bd7d00f0-b2bd-459d-b9ec-fe1b794be731", "mp_id": "mp-1233155", "action_prompt": "Move the atom at index 1 towards the atom at index 10 by 2.5772 angstrom in the cif file.", "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 0.4519 0.4331 0.4717 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 0.5114 0.9947 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "50e9978a-4a00-458f-b68a-3acf10f1da1a", "mp_id": "mp-1233280", "action_prompt": "Move the atom at index 7 towards the atom at index 13 by 1.6143 angstrom in the cif file.", "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 0.3697 0.1648 0.5178 1.0000\n O O1 1.0000 0.1261 0.8239 0.3250 1.0000\n O O2 1.0000 0.8223 0.6852 0.5005 1.0000\n O O3 1.0000 0.3161 0.5041 0.1918 1.0000\n O O4 1.0000 0.2110 0.6987 0.8839 1.0000\n O O5 1.0000 0.7390 0.5265 0.8397 1.0000\n O O6 1.0000 0.2141 0.3289 0.5226 1.0000\n O O7 1.0000 0.7147 0.8942 0.1949 1.0000\n O O8 1.0000 0.3459 0.1367 0.8383 1.0000\n O O9 1.0000 0.8339 0.3201 0.1416 1.0000\n O O10 1.0000 0.5279 0.8145 0.6950 1.0000\n O O11 1.0000 0.5080 0.2010 0.3325 1.0000\n O O12 1.0000 0.8920 0.1780 0.6920 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "70916f66-e3ce-4b8f-a52f-27bd18ee13da", "mp_id": "mp-1233390", "action_prompt": "Move the atom at index 17 towards the atom at index 1 by 1.9601 angstrom in the cif file.", "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 0.8240 0.6362 0.4494 1.0000\n Ti Ti1 1.0000 0.1636 0.8210 0.1844 1.0000\n Ti Ti2 1.0000 0.1763 0.3247 0.2191 1.0000\n Ti Ti3 1.0000 0.3206 0.1230 0.7084 1.0000\n V V1 1.0000 0.3446 0.6763 0.4866 1.0000\n V V2 1.0000 0.6683 0.8559 0.2099 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 0.0527 0.5361 0.3367 1.0000\n O O3 1.0000 0.3351 0.6576 0.1023 1.0000\n O O4 1.0000 0.0055 0.9925 0.3169 1.0000\n O O5 1.0000 0.0034 0.0134 0.8124 1.0000\n O O6 1.0000 0.1599 0.3414 0.6049 1.0000\n O O7 1.0000 0.4986 0.9606 0.3297 1.0000\n O O8 1.0000 0.4926 0.5260 0.3392 1.0000\n O O9 1.0000 0.2625 0.4473 0.1399 1.0000\n O O10 1.0000 0.6780 0.8341 0.5996 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 0.8307 0.6681 0.1065 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": "MoveTowardsAtomAction", "problem_id": "6e81d6c9-610f-4771-8f69-36c811a67ee7", "mp_id": "mp-1233443", "action_prompt": "Move the atom at index 38 towards the atom at index 23 by 0.4346 angstrom in the cif file.", "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 0.0359 0.2904 0.2437 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 0.2671 0.2755 0.7519 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 0.0417 0.4282 0.7368 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 0.1484 0.6137 0.7386 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 0.1178 0.3842 0.9227 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 0.2192 0.8440 0.8946 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": "MoveTowardsAtomAction", "problem_id": "2ed0a60d-329e-4582-8185-94d5f9b80680", "mp_id": "mp-1233468", "action_prompt": "Move the atom at index 26 towards the atom at index 23 by 0.4375 angstrom in the cif file.", "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 0.2285 0.0248 0.6722 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 0.1501 0.0287 0.5563 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": "MoveTowardsAtomAction", "problem_id": "dbbe1655-c71c-4114-b067-5635af48705f", "mp_id": "mp-1233776", "action_prompt": "Move the atom at index 17 towards the atom at index 0 by 2.7102 angstrom in the cif file.", "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 0.4895 0.4697 0.7549 1.0000\n Cd Cd4 1.0000 0.0260 0.0186 0.7466 1.0000\n Tc Tc1 1.0000 0.0463 0.4466 0.9666 1.0000\n Tc Tc2 1.0000 0.4572 0.0303 0.5363 1.0000\n Tc Tc3 1.0000 0.9525 0.5651 0.5359 1.0000\n Tc Tc4 1.0000 0.5642 0.9178 0.9706 1.0000\n O O1 1.0000 0.7919 0.6592 0.9839 1.0000\n O O2 1.0000 0.7167 0.2848 0.6206 1.0000\n O O3 1.0000 0.1981 0.2813 0.5514 1.0000\n O O4 1.0000 0.2976 0.6910 0.0197 1.0000\n O O5 1.0000 0.3145 0.2048 0.9287 1.0000\n O O6 1.0000 0.1904 0.8055 0.4156 1.0000\n O O7 1.0000 0.7108 0.8119 0.5200 1.0000\n O O8 1.0000 0.8288 0.1606 0.9407 1.0000\n O O9 1.0000 0.1261 0.9204 0.1569 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 0.0479 0.6011 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a93ef6b0-c1a1-49d6-bc07-f5c97f56e440", "mp_id": "mp-1233932", "action_prompt": "Move the atom at index 19 towards the atom at index 4 by 1.3066 angstrom in the cif file.", "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 0.2751 0.5900 0.5439 1.0000\n Mn Mn1 1.0000 0.8659 0.5116 0.1815 1.0000\n Mn Mn2 1.0000 0.1415 0.4674 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 0.8882 0.9128 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 0.4516 0.5581 0.7886 1.0000\n O O4 1.0000 0.1578 0.5487 0.1428 1.0000\n O O5 1.0000 0.2842 0.3011 0.9905 1.0000\n O O6 1.0000 0.6531 0.8187 0.5652 1.0000\n O O7 1.0000 0.8379 0.8967 0.8161 1.0000\n O O8 1.0000 0.2363 0.1022 0.2057 1.0000\n O O9 1.0000 0.2895 0.2310 0.4473 1.0000\n O O10 1.0000 0.7432 0.7028 0.0183 1.0000\n O O11 1.0000 0.8462 0.4293 0.8629 1.0000\n O O12 1.0000 0.5742 0.4884 0.2157 1.0000\n O O13 1.0000 0.2798 0.6995 0.7505 1.0000\n O O14 1.0000 0.0224 0.1934 0.6679 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "86c5b6b5-a112-41c5-9acd-81f2a876b9bb", "mp_id": "mp-1233998", "action_prompt": "Move the atom at index 7 towards the atom at index 11 by 1.1372 angstrom in the cif file.", "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 0.6111 0.4110 0.1088 1.0000\n Mn Mn4 1.0000 0.3833 0.1037 0.5820 1.0000\n Mn Mn5 1.0000 0.0986 0.1836 0.2533 1.0000\n Mn Mn6 1.0000 0.9520 0.2289 0.7434 1.0000\n Mn Mn7 1.0000 0.8106 0.7527 0.6554 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 0.9858 0.2582 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 0.2343 0.3821 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 0.7531 0.3153 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 0.2888 0.4488 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 0.4383 0.1916 0.1732 1.0000\n O O24 1.0000 0.6055 0.3167 0.6858 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c14355c4-2c60-4524-b18a-982489933970", "mp_id": "mp-1234032", "action_prompt": "Move the atom at index 23 towards the atom at index 5 by 0.3605 angstrom in the cif file.", "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 0.0036 0.4969 0.2488 1.0000\n Fe Fe1 1.0000 0.0027 0.9956 0.0059 1.0000\n Fe Fe2 1.0000 0.9977 0.9959 0.2528 1.0000\n Fe Fe3 1.0000 0.0335 0.0206 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 0.1581 0.7780 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 0.1646 0.7781 0.3681 1.0000\n O O5 1.0000 0.3110 0.3073 0.0020 1.0000\n O O6 1.0000 0.3399 0.2860 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 0.6653 0.7059 0.2483 1.0000\n O O11 1.0000 0.6797 0.6893 0.7569 1.0000\n O O12 1.0000 0.8399 0.2156 0.1349 1.0000\n O O13 1.0000 0.8500 0.2239 0.3686 1.0000\n O O14 1.0000 0.8165 0.1919 0.6282 1.0000\n F F1 1.0000 0.6810 0.6934 0.4717 1.0000\n F F2 1.0000 0.7987 0.1956 0.8810 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9099280c-432d-4baf-bf28-bf29e1731a55", "mp_id": "mp-1234239", "action_prompt": "Move the atom at index 25 towards the atom at index 4 by 1.2801 angstrom in the cif file.", "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 0.2305 0.2572 0.2556 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 0.6200 0.1263 0.1263 1.0000\n P P1 1.0000 0.2457 0.2530 0.5535 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 0.3729 0.1089 0.2895 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": "MoveTowardsAtomAction", "problem_id": "fada627f-0507-4a0e-beef-393b4ba52181", "mp_id": "mp-12343", "action_prompt": "Move the atom at index 6 towards the atom at index 10 by 1.5089 angstrom in the cif file.", "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 0.3802 0.7603 0.6896 1.0000\n Te Te2 1.0000 0.6198 0.2397 0.4370 1.0000\n Te Te3 1.0000 0.9394 0.8788 0.2500 1.0000\n Te Te4 1.0000 0.0606 0.1212 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": "MoveTowardsAtomAction", "problem_id": "ce29f84e-caba-4898-b935-d5bf545e0acb", "mp_id": "mp-1234325", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 1.3038 angstrom in the cif file.", "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 0.0680 0.4152 0.6872 1.0000\n O O3 1.0000 0.3425 0.9677 0.1438 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 0.6797 0.3224 0.0740 1.0000\n O O8 1.0000 0.6156 0.8861 0.2438 1.0000\n O O9 1.0000 0.6698 0.3309 0.5551 1.0000\n O O10 1.0000 0.8230 0.0409 0.8815 1.0000\n O O11 1.0000 0.8845 0.6159 0.2568 1.0000\n O O12 1.0000 0.9845 0.1639 0.3888 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9a790823-aca2-4a9b-abea-dcc23edac92c", "mp_id": "mp-1234413", "action_prompt": "Move the atom at index 17 towards the atom at index 22 by 1.7004 angstrom in the cif file.", "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 0.5026 0.9823 0.9725 1.0000\n Fe Fe3 1.0000 0.2414 0.2477 0.5221 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 0.2516 0.7432 0.5119 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 0.2890 0.7244 0.4831 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": "MoveTowardsAtomAction", "problem_id": "1c6da0d0-51eb-4c70-969b-49f84573680a", "mp_id": "mp-1234620", "action_prompt": "Move the atom at index 27 towards the atom at index 18 by 1.7567 angstrom in the cif file.", "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 0.5052 0.6103 0.6823 1.0000\n Fe Fe5 1.0000 0.5281 0.8005 0.0846 1.0000\n Fe Fe6 1.0000 0.9468 0.4055 0.7427 1.0000\n Fe Fe7 1.0000 0.0049 0.8033 0.6039 1.0000\n Fe Fe8 1.0000 0.0359 0.1806 0.4523 1.0000\n Fe Fe9 1.0000 0.9717 0.5938 0.2056 1.0000\n Fe Fe10 1.0000 0.0330 0.9955 0.0157 1.0000\n O O1 1.0000 0.8331 0.2538 0.7537 1.0000\n O O2 1.0000 0.8361 0.8639 0.9243 1.0000\n O O3 1.0000 0.8144 0.6674 0.5153 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 0.6561 0.4688 0.6058 1.0000\n O O7 1.0000 0.6745 0.6587 0.0076 1.0000\n O O8 1.0000 0.6868 0.8517 0.4123 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 0.3380 0.9317 0.1726 1.0000\n O O13 1.0000 0.2963 0.5520 0.3819 1.0000\n O O14 1.0000 0.1653 0.1435 0.0863 1.0000\n O O15 1.0000 0.1965 0.9414 0.6878 1.0000\n O O16 1.0000 0.1460 0.3335 0.4446 1.0000\n F F1 1.0000 0.6908 0.1818 0.7688 1.0000\n F F2 1.0000 0.6534 0.2531 0.2389 1.0000\n F F3 1.0000 0.1659 0.5430 0.8688 1.0000\n F F4 1.0000 0.1828 0.7401 0.2665 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e955a01a-bde0-49ac-8fb8-82595a69b6b2", "mp_id": "mp-1234667", "action_prompt": "Move the atom at index 23 towards the atom at index 26 by 2.3990 angstrom in the cif file.", "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 0.4966 0.8616 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 0.4878 0.0311 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 0.7515 0.1173 1.0000\n V V11 1.0000 1.0000 0.9929 0.0052 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 0.7350 0.8589 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 0.3431 0.0493 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 0.8736 0.8573 1.0000\n O O7 1.0000 0.2275 0.6034 0.6379 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 0.3887 0.8584 1.0000\n O O12 1.0000 0.5000 0.6208 0.1459 1.0000\n O O13 1.0000 1.0000 0.3495 0.2363 1.0000\n O O14 1.0000 0.0000 0.6516 0.7658 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 0.8937 0.0814 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ef952ea4-4098-42bc-9e1a-943bbe682f08", "mp_id": "mp-1234741", "action_prompt": "Move the atom at index 23 towards the atom at index 13 by 1.1984 angstrom in the cif file.", "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 0.2500 0.8908 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 0.2500 0.1054 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 0.2500 0.0865 0.2169 1.0000\n O O9 1.0000 0.0036 0.3194 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 0.4964 0.3194 0.1126 1.0000\n O O15 1.0000 0.1189 0.3172 0.6876 1.0000\n O O16 1.0000 0.5063 0.7876 0.3859 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9b1edd2c-d9fe-494c-b8e7-4080d5746a0f", "mp_id": "mp-1235023", "action_prompt": "Move the atom at index 9 towards the atom at index 14 by 2.8471 angstrom in the cif file.", "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 0.0246 0.0246 0.4754 1.0000\n Zn Zn1 1.0000 0.0962 0.5617 0.6710 1.0000\n Zn Zn2 1.0000 0.5617 0.0962 0.6710 1.0000\n Fe Fe1 1.0000 0.9828 0.9828 0.0172 1.0000\n Fe Fe2 1.0000 0.2945 0.2945 0.2055 1.0000\n Fe Fe3 1.0000 0.6228 0.6228 0.1484 1.0000\n Fe Fe4 1.0000 0.6228 0.6228 0.6061 1.0000\n O O1 1.0000 0.3984 0.3984 0.3758 1.0000\n O O2 1.0000 0.3984 0.3984 0.8274 1.0000\n O O3 1.0000 0.6698 0.8848 0.6412 1.0000\n O O4 1.0000 0.9075 0.4011 0.3457 1.0000\n O O5 1.0000 0.3723 0.8516 0.8881 1.0000\n O O6 1.0000 0.8516 0.3723 0.8881 1.0000\n O O7 1.0000 0.8681 0.8681 0.4046 1.0000\n O O8 1.0000 0.8681 0.8681 0.8593 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b8211285-dac6-41fe-9d7c-76293949195a", "mp_id": "mp-1235295", "action_prompt": "Move the atom at index 18 towards the atom at index 4 by 1.8137 angstrom in the cif file.", "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 0.3836 0.1938 0.5008 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 0.5700 0.6519 0.3551 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": "MoveTowardsAtomAction", "problem_id": "8b8b7ced-c8f3-41f8-982f-53a3c12946a4", "mp_id": "mp-1235548", "action_prompt": "Move the atom at index 5 towards the atom at index 13 by 0.1055 angstrom in the cif file.", "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 0.6687 0.3344 0.4997 1.0000\n Rb Rb2 1.0000 0.3313 0.6656 0.5003 1.0000\n Li Li1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.0074 0.0037 0.5094 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8614 0.9307 0.3240 1.0000\n O O2 1.0000 0.6379 0.3189 0.9283 1.0000\n O O3 1.0000 0.2538 0.9280 0.9208 1.0000\n O O4 1.0000 0.2457 0.3090 0.3164 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 0.1386 0.0693 0.6760 1.0000\n O O8 1.0000 0.3621 0.6811 0.0717 1.0000\n O O9 1.0000 0.7462 0.0720 0.0792 1.0000\n O O10 1.0000 0.7543 0.6910 0.6836 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": "MoveTowardsAtomAction", "problem_id": "51cd4ba3-add9-49d5-8447-3162646e8447", "mp_id": "mp-1235562", "action_prompt": "Move the atom at index 5 towards the atom at index 0 by 2.2131 angstrom in the cif file.", "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 0.7550 0.7907 0.0170 1.0000\n Se Se1 1.0000 0.2342 0.5108 0.2681 1.0000\n Se Se2 1.0000 0.0284 0.8619 0.6713 1.0000\n O O1 1.0000 0.1781 0.1290 0.8720 1.0000\n O O2 1.0000 0.7298 0.7472 0.1253 1.0000\n O O3 1.0000 0.8529 0.2877 0.2933 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 0.7364 0.9683 0.5745 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d87a63b0-fbcd-4e98-8cbf-6461e3ff8b41", "mp_id": "mp-1235571", "action_prompt": "Move the atom at index 6 towards the atom at index 9 by 0.7007 angstrom in the cif file.", "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 0.7307 0.0000 0.1192 1.0000\n Si Si5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2931 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": "MoveTowardsAtomAction", "problem_id": "6cbdc0f7-915e-4ecb-b065-792b1d771855", "mp_id": "mp-1235672", "action_prompt": "Move the atom at index 7 towards the atom at index 3 by 1.2393 angstrom in the cif file.", "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 0.0026 0.5054 0.0042 1.0000\n Ni Ni3 1.0000 0.5185 0.5008 0.9939 1.0000\n H H1 1.0000 0.2798 0.8173 0.5550 1.0000\n H H2 1.0000 0.7359 0.2235 0.2823 1.0000\n O O1 1.0000 0.2292 0.2460 0.8326 1.0000\n O O2 1.0000 0.7404 0.2610 0.7993 1.0000\n O O3 1.0000 0.7723 0.7797 0.1783 1.0000\n O O4 1.0000 0.2981 0.7787 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 0.2114 0.7337 0.8585 1.0000\n O O10 1.0000 0.7971 0.2829 0.1413 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "eadddeea-f862-4435-a770-1fa81c610b78", "mp_id": "mp-1235780", "action_prompt": "Move the atom at index 16 towards the atom at index 6 by 1.1051 angstrom in the cif file.", "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 0.5000 0.2172 0.0000 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 0.0000 0.2957 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n W W1 1.0000 0.5000 0.0000 0.5000 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 0.2800 0.5000 0.2235 1.0000\n O O4 1.0000 0.7995 0.0000 0.6794 1.0000\n O O5 1.0000 0.2065 0.5000 0.7044 1.0000\n O O6 1.0000 0.6756 0.0000 0.1783 1.0000\n O O7 1.0000 0.0000 0.7593 0.0000 1.0000\n O O8 1.0000 0.5000 0.3640 0.5000 1.0000\n O O9 1.0000 0.7200 0.5000 0.7765 1.0000\n O O10 1.0000 0.2005 0.0000 0.3206 1.0000\n O O11 1.0000 0.7935 0.5000 0.2956 1.0000\n O O12 1.0000 0.3244 0.0000 0.8217 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c1bf8617-fc32-4c54-8a28-b72321184481", "mp_id": "mp-1236433", "action_prompt": "Move the atom at index 10 towards the atom at index 4 by 0.8982 angstrom in the cif file.", "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 0.5000 0.5600 0.9400 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 0.5000 0.7821 0.7179 1.0000\n O O3 1.0000 0.9353 0.7220 0.2132 1.0000\n O O4 1.0000 0.7181 0.3453 0.3730 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "efd21ea9-dc65-4731-b48f-fff544354e1f", "mp_id": "mp-1236543", "action_prompt": "Move the atom at index 8 towards the atom at index 3 by 0.7177 angstrom in the cif file.", "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 0.6644 0.3288 0.2332 1.0000\n Ba Ba2 1.0000 0.3737 0.7474 0.6170 1.0000\n Li Li1 1.0000 0.2057 0.4116 0.9985 1.0000\n Mn Mn1 1.0000 0.0006 0.0012 0.5103 1.0000\n Mn Mn2 1.0000 0.9789 0.9578 0.0044 1.0000\n O O1 1.0000 0.8371 0.6742 0.7025 1.0000\n O O2 1.0000 0.1453 0.8402 0.2205 1.0000\n O O3 1.0000 0.6950 0.8402 0.2206 1.0000\n O O4 1.0000 0.1783 0.0846 0.7018 1.0000\n O O5 1.0000 0.1445 0.2890 0.2965 1.0000\n O O6 1.0000 0.8527 0.1320 0.8106 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bb2323ec-196a-4143-9341-be85b027a7ef", "mp_id": "mp-1237278", "action_prompt": "Move the atom at index 6 towards the atom at index 10 by 2.8604 angstrom in the cif file.", "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 0.4975 0.6205 1.0000\n O O2 1.0000 0.9008 0.0025 0.3795 1.0000\n O O3 1.0000 0.8999 0.5230 0.6406 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 0.4998 0.1291 1.0000\n O O7 1.0000 0.9144 0.5002 0.6291 1.0000\n O O8 1.0000 0.4144 0.9998 0.3709 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "24df314e-ae79-4292-8198-6b8588e80f8f", "mp_id": "mp-1237483", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 2.1756 angstrom in the cif file.", "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 0.2595 0.6163 0.2072 1.0000\n Mg Mg2 1.0000 0.5945 0.1298 0.8207 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 0.2595 0.1163 0.7072 1.0000\n Mg Mg8 1.0000 0.0366 0.0098 0.1509 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 0.7421 0.2367 0.5064 1.0000\n Si Si5 1.0000 0.7421 0.7367 0.0064 1.0000\n Si Si6 1.0000 0.9364 0.8704 0.5650 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ff14d66e-8dac-48a6-a85a-ce8f4f73f762", "mp_id": "mp-1238409", "action_prompt": "Move the atom at index 8 towards the atom at index 31 by 1.8685 angstrom in the cif file.", "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 0.7394 0.5465 0.4459 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 0.9535 0.5786 0.7968 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e744bb5b-e6f0-40bf-98d7-9e1002011c3b", "mp_id": "mp-1239078", "action_prompt": "Move the atom at index 4 towards the atom at index 29 by 0.6706 angstrom in the cif file.", "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 0.7026 0.2808 0.7070 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 0.8651 0.9977 0.5000 1.0000\n C C8 1.0000 0.1349 0.0023 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "22c73178-6124-4c14-9be4-559705b21ba7", "mp_id": "mp-1239118", "action_prompt": "Move the atom at index 5 towards the atom at index 13 by 2.4214 angstrom in the cif file.", "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 0.5483 0.2550 0.6990 1.0000\n Li Li2 1.0000 0.0483 0.7450 0.3010 1.0000\n Li Li3 1.0000 0.4517 0.7450 0.3010 1.0000\n Li Li4 1.0000 0.6932 0.2616 0.4163 1.0000\n H H1 1.0000 0.2500 0.0559 0.6384 1.0000\n H H2 1.0000 0.7500 0.9441 0.3616 1.0000\n H H3 1.0000 0.2500 0.5876 0.9367 1.0000\n H H4 1.0000 0.7500 0.4124 0.0633 1.0000\n H H5 1.0000 0.2500 0.7282 0.6703 1.0000\n H H6 1.0000 0.7500 0.2718 0.3297 1.0000\n O O1 1.0000 0.2500 0.7398 0.5215 1.0000\n O O2 1.0000 0.7500 0.2602 0.4785 1.0000\n O O3 1.0000 0.2500 0.7334 0.0595 1.0000\n O O4 1.0000 0.7500 0.2666 0.9405 1.0000\n O O5 1.0000 0.2500 0.2144 0.6841 1.0000\n O O6 1.0000 0.7500 0.7856 0.3159 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5efd2099-b6cd-4de2-a0f8-649408f75ff9", "mp_id": "mp-1239141", "action_prompt": "Move the atom at index 3 towards the atom at index 16 by 2.9267 angstrom in the cif file.", "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 0.0000 0.0000 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.2968 0.7708 0.5001 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 0.2519 0.7711 0.7375 1.0000\n Cu Cu1 1.0000 0.9150 0.8522 0.2565 1.0000\n Cu Cu2 1.0000 0.0850 0.1478 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": "MoveTowardsAtomAction", "problem_id": "a9eb7de5-e69b-4e88-b098-e81d73ea5d26", "mp_id": "mp-1239223", "action_prompt": "Move the atom at index 10 towards the atom at index 2 by 2.8037 angstrom in the cif file.", "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 0.0000 0.0176 0.7603 1.0000\n Cr Cr2 1.0000 0.0000 0.9689 0.2459 1.0000\n Cr Cr3 1.0000 0.5000 0.4868 0.7396 1.0000\n Cu Cu1 1.0000 0.5000 0.5041 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 0.7803 0.6242 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": "MoveTowardsAtomAction", "problem_id": "f1413ad4-85b1-4a65-a2f5-b2c4c9a51d18", "mp_id": "mp-1245280", "action_prompt": "Move the atom at index 8 towards the atom at index 31 by 1.3099 angstrom in the cif file.", "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 0.2201 0.1649 0.6491 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 0.0028 0.3886 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 0.2228 0.4935 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 0.9780 0.5968 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": "MoveTowardsAtomAction", "problem_id": "c227509c-5cab-4697-a918-ec46104a26e5", "mp_id": "mp-1245339", "action_prompt": "Move the atom at index 6 towards the atom at index 48 by 2.8494 angstrom in the cif file.", "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 0.2964 0.4873 0.3237 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 0.8693 0.6307 0.5000 1.0000\n N N23 1.0000 0.3693 0.8693 0.5000 1.0000\n N N24 1.0000 0.1307 0.3693 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3ea3a992-9bfd-4bb1-afdd-130018ac5baf", "mp_id": "mp-1245361", "action_prompt": "Move the atom at index 73 towards the atom at index 42 by 1.0188 angstrom in the cif file.", "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 0.6270 0.6270 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 0.8908 0.5359 0.2308 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": "MoveTowardsAtomAction", "problem_id": "5f4ba3e0-acb1-4005-81ff-8f82a26624be", "mp_id": "mp-1245365", "action_prompt": "Move the atom at index 20 towards the atom at index 24 by 2.1020 angstrom in the cif file.", "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 0.4223 0.8193 0.6306 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 0.9110 0.7627 0.0356 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 0.3166 0.6833 0.1633 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 0.8166 0.6833 0.3367 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": "MoveTowardsAtomAction", "problem_id": "8a2aa0b0-6fd4-449e-9189-4525a18c1bcd", "mp_id": "mp-1245626", "action_prompt": "Move the atom at index 15 towards the atom at index 1 by 2.0067 angstrom in the cif file.", "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 0.6322 0.0974 0.2982 1.0000\n Y Y4 1.0000 0.3678 0.5974 0.2018 1.0000\n Al Al1 1.0000 0.1168 0.3514 0.6056 1.0000\n Al Al2 1.0000 0.8832 0.8514 0.8944 1.0000\n Al Al3 1.0000 0.8832 0.6486 0.3944 1.0000\n Al Al4 1.0000 0.1168 0.1486 0.1056 1.0000\n N N1 1.0000 0.2248 0.8952 0.0324 1.0000\n N N2 1.0000 0.7752 0.3952 0.4676 1.0000\n N N3 1.0000 0.7752 0.1048 0.9676 1.0000\n N N4 1.0000 0.2248 0.6048 0.5324 1.0000\n N N5 1.0000 0.2652 0.3281 0.9510 1.0000\n N N6 1.0000 0.7348 0.8281 0.5490 1.0000\n N N7 1.0000 0.7348 0.6719 0.0490 1.0000\n N N8 1.0000 0.5219 0.3333 0.6938 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ab1d5cf5-0d72-4a8e-84bf-a6097d2e22ae", "mp_id": "mp-1245657", "action_prompt": "Move the atom at index 25 towards the atom at index 40 by 1.6885 angstrom in the cif file.", "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 0.4155 0.2038 0.3122 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 0.8830 0.7566 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 0.8372 0.6020 0.0017 1.0000\n N N13 1.0000 0.8372 0.3980 0.5017 1.0000\n N N14 1.0000 0.6628 0.1020 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 0.9483 0.0804 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": "MoveTowardsAtomAction", "problem_id": "5c9ee632-00fe-4360-b933-ac2e038bf4ec", "mp_id": "mp-1245740", "action_prompt": "Move the atom at index 12 towards the atom at index 5 by 0.1377 angstrom in the cif file.", "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 0.5604 0.7935 0.9988 1.0000\n Ca Ca4 1.0000 0.9396 0.7065 0.4988 1.0000\n Ca Ca5 1.0000 0.9396 0.2935 0.9988 1.0000\n Ca Ca6 1.0000 0.5604 0.2065 0.4988 1.0000\n Ca Ca7 1.0000 0.4396 0.2065 0.0012 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 0.7204 0.6094 0.3463 1.0000\n Ca Ca12 1.0000 0.7796 0.8906 0.8463 1.0000\n Ca Ca13 1.0000 0.7706 0.1134 0.3526 1.0000\n Ca Ca14 1.0000 0.7204 0.3906 0.8463 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 0.8041 0.8411 0.1133 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 0.5000 0.9347 0.2500 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 0.5000 0.4501 0.2500 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 0.6405 0.6990 0.1665 1.0000\n N N4 1.0000 0.8595 0.8010 0.6665 1.0000\n N N5 1.0000 0.8595 0.1990 0.1665 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 0.8681 0.6437 0.9628 1.0000\n N N13 1.0000 0.8681 0.3563 0.4628 1.0000\n N N14 1.0000 0.6319 0.1437 0.9628 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 0.6062 0.2764 0.3034 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 0.3938 0.2764 0.1966 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4cf02132-afe1-4191-b919-7c5990031cdc", "mp_id": "mp-1246144", "action_prompt": "Move the atom at index 17 towards the atom at index 3 by 2.4365 angstrom in the cif file.", "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 0.1833 0.1843 0.2144 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 0.4819 0.3948 0.8573 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cb06b478-fab7-4711-a6d7-02f667cf56da", "mp_id": "mp-1246228", "action_prompt": "Move the atom at index 24 towards the atom at index 4 by 1.4647 angstrom in the cif file.", "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 0.1163 0.1533 0.5743 1.0000\n Ca Ca7 1.0000 0.3837 0.6533 0.9257 1.0000\n Ca Ca8 1.0000 0.1163 0.3467 0.9257 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 0.2500 0.5000 0.2728 1.0000\n Ta Ta4 1.0000 0.2500 0.0000 0.2272 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 0.3142 0.7605 0.4920 1.0000\n N N6 1.0000 0.2670 0.3401 0.3958 1.0000\n N N7 1.0000 0.2330 0.8401 0.1042 1.0000\n N N8 1.0000 0.2670 0.1599 0.1042 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 0.9866 0.4329 0.1639 1.0000\n N N15 1.0000 0.5134 0.9329 0.3361 1.0000\n N N16 1.0000 0.9866 0.0671 0.3361 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "59689ab9-0e79-442c-85ed-553e982509b4", "mp_id": "mp-1246371", "action_prompt": "Move the atom at index 30 towards the atom at index 32 by 2.7315 angstrom in the cif file.", "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 0.6436 0.0000 0.0000 1.0000\n Cu Cu3 1.0000 0.0000 0.0000 0.3564 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 0.0000 0.3564 0.0000 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 0.6798 0.9722 0.3202 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 0.6798 0.3202 0.9722 1.0000\n Cu Cu20 1.0000 0.0278 0.3202 0.3202 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 0.6291 0.6291 0.7241 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 0.1274 0.1274 0.1274 1.0000\n As As2 1.0000 0.8726 0.1274 0.8726 1.0000\n As As3 1.0000 0.8726 0.8726 0.1274 1.0000\n As As4 1.0000 0.1274 0.8726 0.8726 1.0000\n As As5 1.0000 0.8062 0.4673 0.1938 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 0.8062 0.1938 0.4673 1.0000\n As As11 1.0000 0.5327 0.1938 0.1938 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": "MoveTowardsAtomAction", "problem_id": "59b4d36c-74ab-4130-8eaa-be60ca720b74", "mp_id": "mp-1246720", "action_prompt": "Move the atom at index 15 towards the atom at index 3 by 2.9355 angstrom in the cif file.", "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 0.5758 0.3761 0.9976 1.0000\n V V2 1.0000 0.4242 0.6239 0.4976 1.0000\n V V3 1.0000 0.9242 0.8761 0.4976 1.0000\n V V4 1.0000 0.0758 0.1239 0.9976 1.0000\n Zn Zn1 1.0000 0.5843 0.8772 0.0015 1.0000\n Zn Zn2 1.0000 0.4157 0.1228 0.5015 1.0000\n Zn Zn3 1.0000 0.9157 0.3772 0.5015 1.0000\n Zn Zn4 1.0000 0.0843 0.6228 0.0015 1.0000\n N N1 1.0000 0.5726 0.3874 0.3563 1.0000\n N N2 1.0000 0.4274 0.6126 0.8563 1.0000\n N N3 1.0000 0.9274 0.8874 0.8563 1.0000\n N N4 1.0000 0.0726 0.1126 0.3563 1.0000\n N N5 1.0000 0.6021 0.8607 0.3946 1.0000\n N N6 1.0000 0.3979 0.1393 0.8946 1.0000\n N N7 1.0000 0.8979 0.3607 0.8946 1.0000\n N N8 1.0000 0.0852 0.3090 0.7810 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d6969981-157d-45e4-bc38-02fbdcd226fa", "mp_id": "mp-1246726", "action_prompt": "Move the atom at index 12 towards the atom at index 0 by 2.1597 angstrom in the cif file.", "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 0.1256 0.1255 0.1255 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 1.0000 1.0000\n Mn Mn2 1.0000 1.0000 0.5001 0.5000 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 0.3768 0.3768 0.3769 1.0000\n S S8 1.0000 0.7544 0.7546 0.2801 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7e5ec381-5ba2-4c10-874d-1c9578120974", "mp_id": "mp-1246860", "action_prompt": "Move the atom at index 10 towards the atom at index 6 by 2.8593 angstrom in the cif file.", "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 0.3773 0.6959 0.5458 1.0000\n N N2 1.0000 0.7315 0.6869 0.9731 1.0000\n N N3 1.0000 0.7315 0.0447 0.4731 1.0000\n N N4 1.0000 0.2685 0.3131 0.0269 1.0000\n N N5 1.0000 0.6620 0.2647 0.9095 1.0000\n N N6 1.0000 0.3380 0.6027 0.5905 1.0000\n N N7 1.0000 0.3380 0.7353 0.0905 1.0000\n N N8 1.0000 0.6620 0.3973 0.4095 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f3f26033-42f7-4f8e-84ec-18de88b21133", "mp_id": "mp-1247094", "action_prompt": "Move the atom at index 3 towards the atom at index 13 by 0.7745 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8736 0.8738 0.8739 1.0000\n Mg Mg2 1.0000 0.1264 0.1262 0.1261 1.0000\n V V1 1.0000 0.5454 0.5452 0.8717 1.0000\n V V2 1.0000 0.9999 0.4999 0.5001 1.0000\n V V3 1.0000 0.5000 0.0001 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": "MoveTowardsAtomAction", "problem_id": "2f234bd2-6ddf-447c-aa39-29742d8711e3", "mp_id": "mp-1247286", "action_prompt": "Move the atom at index 48 towards the atom at index 20 by 0.7541 angstrom in the cif file.", "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 0.1317 0.1760 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 0.3882 0.9968 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 0.4620 0.6092 0.6022 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 0.1293 0.8468 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": "MoveTowardsAtomAction", "problem_id": "6f621e65-e4b3-4b51-bc94-5b2f240594e9", "mp_id": "mp-1247309", "action_prompt": "Move the atom at index 2 towards the atom at index 5 by 2.0767 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 6e-06 1.0000\n La La3 1.0000 0.7387 0.7613 0.5000 1.0000\n Mg Mg1 1.0000 0.8752 0.8745 0.8752 1.0000\n Mg Mg2 1.0000 0.1248 0.1255 0.1248 1.0000\n Ti Ti1 1.0000 0.5000 1.0000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "29615e02-b7c5-43f7-9ce1-ae47438c82bb", "mp_id": "mp-1247354", "action_prompt": "Move the atom at index 20 towards the atom at index 12 by 2.1976 angstrom in the cif file.", "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 0.3189 0.4662 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 0.0000 0.5775 0.2500 1.0000\n N N2 1.0000 0.0000 0.4225 0.7500 1.0000\n N N3 1.0000 0.3808 0.9753 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 0.0601 0.2285 0.8535 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": "MoveTowardsAtomAction", "problem_id": "fbcb9186-1569-4541-b943-77de6a507029", "mp_id": "mp-1247634", "action_prompt": "Move the atom at index 31 towards the atom at index 26 by 0.9208 angstrom in the cif file.", "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 0.8942 0.2621 0.2419 1.0000\n Ti Ti4 1.0000 0.5555 0.9917 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 0.6032 0.4441 0.7419 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": "MoveTowardsAtomAction", "problem_id": "ec6d7aff-b119-46b7-a3ca-0d1f8fcc9b77", "mp_id": "mp-1247690", "action_prompt": "Move the atom at index 33 towards the atom at index 3 by 0.8360 angstrom in the cif file.", "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 0.7500 0.2500 1.0000\n Ca Ca3 1.0000 0.2500 0.7500 0.7500 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 0.7500 0.2500 1.0000\n Ca Ca7 1.0000 0.7500 0.7500 0.7500 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 0.9996 0.5004 1.0000\n Mn Mn7 1.0000 0.5004 0.5004 0.9996 1.0000\n Mn Mn8 1.0000 0.5004 0.5004 0.5004 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 0.9983 0.2500 1.0000\n O O6 1.0000 0.5001 0.9999 0.7500 1.0000\n O O7 1.0000 0.5017 0.5017 0.2500 1.0000\n O O8 1.0000 0.5001 0.5001 0.7500 1.0000\n O O9 1.0000 0.2500 0.9983 0.9983 1.0000\n O O10 1.0000 0.2500 0.9983 0.5017 1.0000\n O O11 1.0000 0.2500 0.5017 0.9983 1.0000\n O O12 1.0000 0.2500 0.5017 0.5017 1.0000\n O O13 1.0000 0.7500 0.9999 0.9999 1.0000\n O O14 1.0000 0.7500 0.9999 0.5001 1.0000\n O O15 1.0000 0.7500 0.5001 0.9999 1.0000\n O O16 1.0000 0.7500 0.5001 0.5001 1.0000\n O O17 1.0000 0.9983 0.2500 0.9983 1.0000\n O O18 1.0000 0.9103 0.3088 0.5309 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 0.2500 0.5017 1.0000\n O O23 1.0000 0.5001 0.7500 0.9999 1.0000\n O O24 1.0000 0.5001 0.7500 0.5001 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4c53c2c3-93b8-459f-9c9f-183cdfc36595", "mp_id": "mp-1250148", "action_prompt": "Move the atom at index 22 towards the atom at index 0 by 1.6436 angstrom in the cif file.", "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 0.8111 0.1908 0.7405 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 0.3521 0.4199 0.7288 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 0.5467 0.2648 0.3787 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": "MoveTowardsAtomAction", "problem_id": "b372e60f-a660-42ff-affe-a701e67bac7c", "mp_id": "mp-1250558", "action_prompt": "Move the atom at index 2 towards the atom at index 32 by 1.6515 angstrom in the cif file.", "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 0.5215 0.0041 0.1691 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 0.3573 0.3648 0.1777 1.0000\n O O21 1.0000 0.5218 0.0074 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 0.5531 0.2875 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 0.7375 0.1200 0.1264 1.0000\n O O28 1.0000 0.1200 0.7375 0.6264 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ce097aa2-d8cf-4cda-ab5e-cf58a3f99781", "mp_id": "mp-1253019", "action_prompt": "Move the atom at index 57 towards the atom at index 43 by 2.2924 angstrom in the cif file.", "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 0.6226 0.1682 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 0.1226 0.3318 0.2778 1.0000\n Si Si15 1.0000 0.2377 0.1698 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 0.1292 0.3617 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 0.5347 0.2168 0.4527 1.0000\n O O21 1.0000 0.7326 0.3577 0.5570 1.0000\n O O22 1.0000 0.6292 0.1383 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 0.1698 0.0459 0.4270 1.0000\n O O30 1.0000 0.6711 0.2802 0.7972 1.0000\n O O31 1.0000 0.1943 0.4564 0.3219 1.0000\n O O32 1.0000 0.8289 0.2802 0.2972 1.0000\n O O33 1.0000 0.8289 0.7802 0.2028 1.0000\n O O34 1.0000 0.7582 0.3963 0.8115 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 0.0347 0.2832 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 0.6943 0.0436 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": "MoveTowardsAtomAction", "problem_id": "664cd5cb-7258-492f-b9c0-4c3760e57585", "mp_id": "mp-1262123", "action_prompt": "Move the atom at index 17 towards the atom at index 27 by 2.6315 angstrom in the cif file.", "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 0.1636 0.1636 0.3390 1.0000\n Al Al5 1.0000 0.8369 0.8369 0.6677 1.0000\n Al Al6 1.0000 0.8216 0.3392 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 0.3394 0.3394 0.1625 1.0000\n Al Al10 1.0000 0.6688 0.6688 0.8359 1.0000\n Al Al11 1.0000 0.8304 0.8304 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 0.6572 0.6572 0.0855 1.0000\n S S2 1.0000 0.5430 0.3892 0.5284 1.0000\n S S3 1.0000 0.9905 0.9905 0.7535 1.0000\n S S4 1.0000 0.1849 0.6578 0.0855 1.0000\n S S5 1.0000 0.8514 0.3269 0.4193 1.0000\n S S6 1.0000 0.5219 0.9882 0.7522 1.0000\n S S7 1.0000 0.4997 0.4997 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 0.1665 0.1665 0.0900 1.0000\n S S17 1.0000 0.8316 0.8316 0.4236 1.0000\n S S18 1.0000 0.5006 0.5006 0.7581 1.0000\n S S19 1.0000 0.4758 0.0125 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 0.0105 0.0105 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": "MoveTowardsAtomAction", "problem_id": "d907ef26-ba6f-4c41-9631-0f9a3ae71814", "mp_id": "mp-12645", "action_prompt": "Move the atom at index 6 towards the atom at index 7 by 2.8396 angstrom in the cif file.", "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 0.7065 0.3436 0.9372 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 0.6719 0.4363 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": "MoveTowardsAtomAction", "problem_id": "84d4f2d0-e8cb-4d11-ab76-88eb2f429adc", "mp_id": "mp-1273464", "action_prompt": "Move the atom at index 10 towards the atom at index 1 by 0.8366 angstrom in the cif file.", "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 0.1871 0.9359 0.6343 1.0000\n Li Li4 1.0000 0.6787 0.4361 0.6374 1.0000\n Fe Fe1 1.0000 0.2502 0.7503 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 0.5062 0.0007 0.9992 1.0000\n Sn Sn1 1.0000 0.7588 0.6652 0.4831 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 0.4131 0.8666 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 0.8489 0.8678 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 0.6242 0.6404 0.7738 1.0000\n O O16 1.0000 0.0940 0.1389 0.7686 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f5bfd928-269c-4b45-8fe2-2e878cfc81da", "mp_id": "mp-1274050", "action_prompt": "Move the atom at index 18 towards the atom at index 8 by 2.1583 angstrom in the cif file.", "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 0.9998 0.9999 0.0001 1.0000\n Mn Mn1 1.0000 0.4998 0.4999 0.9999 1.0000\n Mn Mn2 1.0000 0.0004 0.5002 0.4999 1.0000\n Mn Mn3 1.0000 0.5000 0.0003 0.5003 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.4999 0.0001 1.0000\n V V4 1.0000 0.5000 0.5000 0.5001 1.0000\n O O1 1.0000 0.1032 0.8020 0.7136 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 0.8969 0.1980 0.2864 1.0000\n O O5 1.0000 0.7024 0.8960 0.8059 1.0000\n O O6 1.0000 0.7048 0.5145 0.1902 1.0000\n O O7 1.0000 0.2951 0.4855 0.8097 1.0000\n O O8 1.0000 0.2976 0.1040 0.1940 1.0000\n O O9 1.0000 0.1856 0.2901 0.5107 1.0000\n O O10 1.0000 0.8006 0.2897 0.8954 1.0000\n O O11 1.0000 0.1489 0.7585 0.4246 1.0000\n O O12 1.0000 0.8146 0.7098 0.4892 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cb1363b2-dc01-4ccf-86c7-eb4368acf2f7", "mp_id": "mp-1275879", "action_prompt": "Move the atom at index 20 towards the atom at index 1 by 0.1614 angstrom in the cif file.", "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 0.2482 0.3351 0.8388 1.0000\n Li Li3 1.0000 0.7531 0.9956 0.5016 1.0000\n Li Li4 1.0000 0.2527 0.9954 0.5015 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 0.0039 0.9919 0.9932 1.0000\n V V3 1.0000 0.5018 0.6676 0.6663 1.0000\n V V4 1.0000 0.5039 0.9916 0.9931 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 0.1469 0.3312 0.5814 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": "MoveTowardsAtomAction", "problem_id": "a9d69e91-77d4-4e2e-bf57-3308361ccfe6", "mp_id": "mp-1278738", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 2.9401 angstrom in the cif file.", "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 0.0000 1.0000 1.0000 1.0000\n La La2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 2e-06 1.0000\n O O1 1.0000 0.0000 0.5000 0.0000 1.0000\n O O2 1.0000 0.0000 1.0000 0.5000 1.0000\n O O3 1.0000 0.5000 0.2411 0.7411 1.0000\n O O4 1.0000 0.5000 0.7589 0.2589 1.0000\n O O5 1.0000 0.5000 0.2411 0.2589 1.0000\n O O6 1.0000 0.5000 0.2309 0.7411 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bf138618-e8df-4f31-9afe-3231faa04019", "mp_id": "mp-1290926", "action_prompt": "Move the atom at index 27 towards the atom at index 1 by 1.0107 angstrom in the cif file.", "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 0.8121 0.2514 0.8000 1.0000\n Na Na2 1.0000 0.3179 0.7508 0.8002 1.0000\n Na Na3 1.0000 0.0188 0.2491 0.1949 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 0.3977 0.0153 0.8002 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 0.7975 0.9901 0.6024 1.0000\n Co Co7 1.0000 0.6049 0.0030 0.2047 1.0000\n Co Co8 1.0000 0.0986 0.5021 0.1958 1.0000\n Co Co9 1.0000 0.1995 0.0027 0.3942 1.0000\n Co Co10 1.0000 0.7027 0.5020 0.4041 1.0000\n O O1 1.0000 0.0883 0.0943 0.7998 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 0.6838 0.9076 0.8012 1.0000\n O O5 1.0000 0.3060 0.0928 0.2140 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 0.7078 0.0948 0.0185 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 0.1499 0.6618 0.6928 1.0000\n O O13 1.0000 0.8112 0.4161 0.9954 1.0000\n O O14 1.0000 0.3252 0.9108 0.0184 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 0.4870 0.9082 0.3823 1.0000\n O O19 1.0000 0.3882 0.4077 0.1837 1.0000\n O O20 1.0000 0.9053 0.9075 0.2170 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4fbb77db-9b23-49e6-be2f-5cd970df597c", "mp_id": "mp-1290947", "action_prompt": "Move the atom at index 16 towards the atom at index 8 by 1.0579 angstrom in the cif file.", "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 0.8605 0.1532 0.3101 1.0000\n O O2 1.0000 0.4782 0.1527 0.6726 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 0.1765 0.4596 0.6846 1.0000\n O O6 1.0000 0.5369 0.8289 0.3089 1.0000\n O O7 1.0000 0.1537 0.8304 0.3217 1.0000\n O O8 1.0000 0.1763 0.8503 0.6712 1.0000\n F F1 1.0000 0.0085 0.9746 0.0167 1.0000\n F F2 1.0000 0.3841 0.3428 0.3672 1.0000\n F F3 1.0000 0.6166 0.6545 0.7304 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "af412619-415d-49f2-929b-48634a47d405", "mp_id": "mp-1293037", "action_prompt": "Move the atom at index 30 towards the atom at index 8 by 1.4616 angstrom in the cif file.", "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 0.4889 0.9086 0.6964 1.0000\n Li Li3 1.0000 0.5111 0.0914 0.3036 1.0000\n Li Li4 1.0000 0.0113 0.5912 0.8040 1.0000\n V V1 1.0000 0.3855 0.3416 0.9428 1.0000\n V V2 1.0000 0.6147 0.6582 0.0571 1.0000\n V V3 1.0000 0.8852 0.8418 0.4429 1.0000\n V V4 1.0000 0.1146 0.1583 0.5571 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 0.1384 0.8861 0.8012 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 0.9046 0.7996 0.1210 1.0000\n O O10 1.0000 0.4044 0.2999 0.6209 1.0000\n O O11 1.0000 0.5955 0.7001 0.3790 1.0000\n O O12 1.0000 0.0954 0.2004 0.8790 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 0.8651 0.0610 0.7232 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 0.1496 0.5372 0.3661 1.0000\n O O20 1.0000 0.6872 0.8788 0.9362 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "52dfb2ad-2473-4991-8610-aa959395b845", "mp_id": "mp-1294897", "action_prompt": "Move the atom at index 16 towards the atom at index 17 by 0.2467 angstrom in the cif file.", "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 0.6667 0.3332 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 0.3329 0.6669 0.2500 1.0000\n I I1 1.0000 0.0004 0.9998 1.0000 1.0000\n I I2 1.0000 0.0004 0.9999 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 0.0446 0.3273 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 0.2833 0.9539 0.2160 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 0.2853 0.3308 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 0.6695 0.7149 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 0.6723 0.9558 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 0.0454 0.7169 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": "MoveTowardsAtomAction", "problem_id": "fe21332e-16cb-4e95-9222-c0fe601a053d", "mp_id": "mp-1297758", "action_prompt": "Move the atom at index 24 towards the atom at index 35 by 1.1141 angstrom in the cif file.", "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 0.0000 0.2500 0.6665 1.0000\n Fe Fe3 1.0000 1.0000 0.7500 0.3335 1.0000\n Fe Fe4 1.0000 0.5000 0.2500 0.1664 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 0.1953 0.1441 0.8174 1.0000\n O O5 1.0000 0.3047 0.3559 0.3173 1.0000\n O O6 1.0000 0.8047 0.3559 0.8174 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 0.6756 0.1441 0.6881 1.0000\n O O13 1.0000 0.7395 0.4491 0.1543 1.0000\n O O14 1.0000 0.3244 0.3559 0.6881 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 0.6303 0.1446 0.9931 1.0000\n O O21 1.0000 0.8697 0.3554 0.4931 1.0000\n O O22 1.0000 0.3697 0.3554 0.9931 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": "MoveTowardsAtomAction", "problem_id": "789b995c-a4e2-48cb-8683-c118a481031f", "mp_id": "mp-1299593", "action_prompt": "Move the atom at index 21 towards the atom at index 18 by 1.9135 angstrom in the cif file.", "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 0.2152 0.7582 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 0.7397 0.2837 0.7620 1.0000\n Mn Mn1 1.0000 0.9991 0.5004 0.0001 1.0000\n Mn Mn2 1.0000 0.5005 0.0001 0.5003 1.0000\n Mn Mn3 1.0000 0.4995 0.0003 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 0.0003 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.5003 0.5000 0.5000 1.0000\n Te Te2 1.0000 0.9997 0.0001 0.9999 1.0000\n O O1 1.0000 0.6723 0.6152 0.8964 1.0000\n O O2 1.0000 0.1150 0.1720 0.3966 1.0000\n O O3 1.0000 0.8858 0.8280 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 0.6737 0.1110 0.8872 1.0000\n O O7 1.0000 0.5959 0.6148 0.3791 1.0000\n O O8 1.0000 0.1276 0.2397 0.7428 1.0000\n O O9 1.0000 0.1018 0.6639 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 0.8369 0.3991 0.6076 1.0000\n O O13 1.0000 0.8858 0.9016 0.1200 1.0000\n O O14 1.0000 0.4046 0.3853 0.6210 1.0000\n O O15 1.0000 0.3899 0.8262 0.6131 1.0000\n O O16 1.0000 0.8974 0.3361 0.1085 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7ee866b0-c75c-4329-8171-80039633bad4", "mp_id": "mp-1301981", "action_prompt": "Move the atom at index 19 towards the atom at index 0 by 2.6450 angstrom in the cif file.", "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 0.9088 0.1823 0.4088 1.0000\n Ba Ba4 1.0000 0.4088 0.1823 0.9088 1.0000\n Y Y1 1.0000 0.7500 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.2500 0.5000 0.7500 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 0.6707 0.6588 0.6707 1.0000\n Ni Ni4 1.0000 0.1713 0.6574 0.1714 1.0000\n Ni Ni5 1.0000 0.3293 0.3412 0.3293 1.0000\n Ni Ni6 1.0000 0.8286 0.3427 0.8286 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 0.9385 0.6237 0.9385 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 0.5196 0.7274 0.4860 1.0000\n O O9 1.0000 0.5625 0.3761 0.0614 1.0000\n O O10 1.0000 0.0614 0.3761 0.5625 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 0.4182 0.1636 0.4183 1.0000\n O O14 1.0000 0.9189 0.1621 0.9189 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a0903e97-6ea2-4ee4-ad7e-9d39835e5b71", "mp_id": "mp-1302395", "action_prompt": "Move the atom at index 0 towards the atom at index 29 by 2.8725 angstrom in the cif file.", "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 0.6658 0.6841 0.6826 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 0.0089 0.0405 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 0.9546 0.9578 0.1253 1.0000\n O O5 1.0000 0.3519 0.3643 0.9355 1.0000\n O O6 1.0000 0.3522 0.8644 0.9355 1.0000\n O O7 1.0000 0.6500 0.1345 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 0.1783 0.2411 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 0.5526 0.0645 0.3435 1.0000\n O O20 1.0000 0.5529 0.5645 0.3435 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "89e573d7-685e-4bbf-a4b7-939462012de4", "mp_id": "mp-1307565", "action_prompt": "Move the atom at index 6 towards the atom at index 20 by 0.2813 angstrom in the cif file.", "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 0.9763 0.4956 0.0198 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 0.7235 0.8512 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 0.7413 0.1374 0.8860 1.0000\n O O12 1.0000 0.7345 0.6340 0.3870 1.0000\n O O13 1.0000 0.7402 0.5989 0.8846 1.0000\n O O14 1.0000 0.7430 0.0989 0.3845 1.0000\n O O15 1.0000 0.2865 0.1339 0.8871 1.0000\n O O16 1.0000 0.2821 0.6373 0.3860 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "34d05e46-499d-45b3-99dc-2a2ff2540e2e", "mp_id": "mp-1310460", "action_prompt": "Move the atom at index 3 towards the atom at index 16 by 2.6501 angstrom in the cif file.", "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 0.8558 0.9149 0.8002 1.0000\n Li Li5 1.0000 0.9665 0.1426 0.7959 1.0000\n Li Li6 1.0000 0.9787 0.6457 0.2964 1.0000\n Li Li7 1.0000 0.6632 0.4699 0.8521 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 0.3318 0.6335 0.0173 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 0.1268 0.7372 0.5073 1.0000\n O O5 1.0000 0.8407 0.2086 0.4708 1.0000\n O O6 1.0000 0.8375 0.7074 0.9679 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 0.1734 0.5432 0.8085 1.0000\n O O11 1.0000 0.4563 0.0699 0.8408 1.0000\n O O12 1.0000 0.4826 0.5699 0.3532 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c4bcc95f-ef00-47aa-a97d-78050fe5b199", "mp_id": "mp-1311133", "action_prompt": "Move the atom at index 4 towards the atom at index 11 by 1.3936 angstrom in the cif file.", "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 0.4999 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.9999 1.0000\n Cu Cu1 1.0000 0.5938 0.8184 0.4209 1.0000\n Cu Cu2 1.0000 0.9999 0.5002 0.5000 1.0000\n Cu Cu3 1.0000 0.5000 0.4999 0.0001 1.0000\n O O1 1.0000 0.1792 0.1371 0.6736 1.0000\n O O2 1.0000 0.8206 0.8631 0.3263 1.0000\n O O3 1.0000 0.1825 0.5012 0.3195 1.0000\n O O4 1.0000 0.3141 0.1835 0.1343 1.0000\n O O5 1.0000 0.8639 0.2949 0.1924 1.0000\n O O6 1.0000 0.5032 0.3317 0.8044 1.0000\n O O7 1.0000 0.6915 0.1719 0.5249 1.0000\n O O8 1.0000 0.1363 0.7050 0.8076 1.0000\n O O9 1.0000 0.8173 0.4989 0.6805 1.0000\n O O10 1.0000 0.6860 0.8165 0.8657 1.0000\n O O11 1.0000 0.4968 0.6682 0.1956 1.0000\n O O12 1.0000 0.3085 0.8281 0.4750 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bb19d999-46a4-4f4c-9916-c588a5dfc2ba", "mp_id": "mp-1323", "action_prompt": "Move the atom at index 28 towards the atom at index 57 by 1.5018 angstrom in the cif file.", "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 0.0000 0.1636 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 0.0000 0.5000 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 0.8766 0.1234 0.5000 1.0000\n F F9 1.0000 0.3766 0.6234 0.5000 1.0000\n F F10 1.0000 0.1234 0.1234 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 0.0720 0.7368 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 0.1736 0.5000 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 0.1278 0.1981 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 0.8722 0.1981 0.1630 1.0000\n F F41 1.0000 0.0000 0.5000 0.1586 1.0000\n F F42 1.0000 0.5000 0.0000 0.8414 1.0000\n F F43 1.0000 0.0000 0.5000 0.6621 1.0000\n F F44 1.0000 0.5000 0.0000 0.3379 1.0000\n F F45 1.0000 0.8264 0.5000 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": "MoveTowardsAtomAction", "problem_id": "814b7b85-98d5-4eab-9791-16dfb09ce069", "mp_id": "mp-1329989", "action_prompt": "Move the atom at index 56 towards the atom at index 7 by 0.5601 angstrom in the cif file.", "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 0.9959 0.1457 1.0000\n O O9 1.0000 0.3417 0.3341 0.8077 1.0000\n O O10 1.0000 0.3346 0.0041 0.3543 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 0.1255 0.3707 0.5512 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": "MoveTowardsAtomAction", "problem_id": "32edccbe-6a1a-40ac-8d07-4dd51bf57e91", "mp_id": "mp-1330925", "action_prompt": "Move the atom at index 55 towards the atom at index 53 by 0.4211 angstrom in the cif file.", "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 0.7779 0.8211 0.7944 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 0.7779 0.1789 0.7056 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 0.7142 0.2375 0.5430 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": "MoveTowardsAtomAction", "problem_id": "df073b9f-37ca-412e-8520-2f7369c4e37a", "mp_id": "mp-1337025", "action_prompt": "Move the atom at index 3 towards the atom at index 15 by 0.4464 angstrom in the cif file.", "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 0.5688 0.0253 0.0703 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 0.1979 0.5067 0.3089 1.0000\n O O3 1.0000 0.8021 0.4933 0.6911 1.0000\n O O4 1.0000 0.3089 0.1979 0.5067 1.0000\n O O5 1.0000 0.8890 0.6911 0.1979 1.0000\n O O6 1.0000 0.1110 0.3089 0.8021 1.0000\n O O7 1.0000 0.3089 0.8021 0.1110 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 0.6911 0.1979 0.8890 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": "MoveTowardsAtomAction", "problem_id": "5ceedcfe-0258-4ced-8237-337af9c1115b", "mp_id": "mp-1337931", "action_prompt": "Move the atom at index 20 towards the atom at index 7 by 2.1572 angstrom in the cif file.", "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 0.0624 0.1602 0.0622 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 0.9820 0.3628 0.1475 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 0.5939 0.7449 0.6310 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": "MoveTowardsAtomAction", "problem_id": "1031ecab-28d6-4c51-9673-70a4a8deafd9", "mp_id": "mp-1344766", "action_prompt": "Move the atom at index 0 towards the atom at index 9 by 1.3837 angstrom in the cif file.", "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 0.4085 0.4639 0.5773 1.0000\n Zn Zn2 1.0000 0.7500 0.4557 0.5155 1.0000\n Zn Zn3 1.0000 0.2500 0.0152 0.9392 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 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "cb0da0ac-fc34-4369-a132-29ba779239e2", "mp_id": "mp-1347018", "action_prompt": "Move the atom at index 16 towards the atom at index 13 by 1.1819 angstrom in the cif file.", "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 0.3274 0.7730 0.2472 1.0000\n Ho Ho2 1.0000 0.6726 0.7730 0.7472 1.0000\n Zn Zn1 1.0000 0.7954 0.2335 0.2517 1.0000\n Zn Zn2 1.0000 0.2046 0.2335 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 0.8001 0.3690 0.7390 1.0000\n O O2 1.0000 0.0554 0.1370 0.0615 1.0000\n O O3 1.0000 0.0629 0.7693 0.4394 1.0000\n O O4 1.0000 0.5716 0.2420 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 0.7524 0.7239 0.8892 1.0000\n O O10 1.0000 0.4328 0.8689 0.9411 1.0000\n O O11 1.0000 0.4284 0.2420 0.5591 1.0000\n O O12 1.0000 0.7197 0.6078 0.2609 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6ac11b39-f847-40cc-a927-f36cc879d4db", "mp_id": "mp-1348043", "action_prompt": "Move the atom at index 13 towards the atom at index 17 by 1.6346 angstrom in the cif file.", "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 0.6868 0.3211 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 0.6048 0.4925 0.7250 1.0000\n O O7 1.0000 0.9308 0.6868 0.3211 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 0.1358 0.4432 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "656a5a0f-59cb-4c71-910f-2f7a636f0469", "mp_id": "mp-1350284", "action_prompt": "Move the atom at index 11 towards the atom at index 43 by 2.2415 angstrom in the cif file.", "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 0.0085 0.8739 0.1434 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 0.7182 0.1855 0.2462 1.0000\n Bi Bi1 1.0000 0.1040 0.8980 0.2988 1.0000\n Bi Bi2 1.0000 0.5578 0.4069 0.5887 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 0.7017 0.3047 0.1016 1.0000\n Bi Bi6 1.0000 0.9966 0.0008 0.0001 1.0000\n Bi Bi7 1.0000 0.4095 0.6158 0.2009 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 0.6100 0.7781 0.2926 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 0.2105 0.1890 0.0878 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 0.8010 0.0153 0.1780 1.0000\n O O16 1.0000 0.1074 0.3168 0.2820 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 0.5476 0.2587 0.3121 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 0.1574 0.6555 0.1077 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 0.7758 0.5148 0.1853 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "773b812c-1bb2-44c7-87fc-713d78e68ac7", "mp_id": "mp-1354141", "action_prompt": "Move the atom at index 8 towards the atom at index 29 by 1.2786 angstrom in the cif file.", "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 0.4964 0.9988 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 0.3413 0.6425 0.7786 1.0000\n Ni Ni10 1.0000 0.5016 0.0021 0.8314 1.0000\n Ni Ni11 1.0000 0.0014 0.5018 0.8316 1.0000\n Ni Ni12 1.0000 0.8822 0.8802 0.9512 1.0000\n O O1 1.0000 0.2423 0.2423 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 0.7097 0.2459 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 0.7371 0.7370 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 0.2663 0.2684 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 0.2675 0.2671 0.8993 1.0000\n O O18 1.0000 0.2652 0.7093 0.7533 1.0000\n O O19 1.0000 0.7078 0.2673 0.7531 1.0000\n O O20 1.0000 0.7366 0.7368 0.5775 1.0000\n O O21 1.0000 0.2886 0.7507 0.9033 1.0000\n O O22 1.0000 0.7516 0.2872 0.9033 1.0000\n O O23 1.0000 0.7355 0.7365 0.7638 1.0000\n O O24 1.0000 0.7496 0.7494 0.9036 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "26b09fa6-6915-4ea0-b0a1-7de77f237243", "mp_id": "mp-13560", "action_prompt": "Move the atom at index 5 towards the atom at index 6 by 1.5593 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.7500 0.7500 0.7500 1.0000\n B B2 1.0000 0.2500 0.2500 0.2500 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 0.5000 0.5000 0.2601 1.0000\n Pd Pd4 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd5 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0000 1.0000\n Pd Pd7 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "562e5e27-df98-487f-9410-330a87582a5b", "mp_id": "mp-1368020", "action_prompt": "Move the atom at index 6 towards the atom at index 12 by 0.5418 angstrom in the cif file.", "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 0.0525 0.0926 0.4872 1.0000\n W W2 1.0000 0.5000 0.0000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "970f5b8c-0d02-4cf8-ae90-12a57d8432e4", "mp_id": "mp-1370295", "action_prompt": "Move the atom at index 11 towards the atom at index 7 by 2.8938 angstrom in the cif file.", "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 0.2176 0.4952 0.3996 1.0000\n Li Li2 1.0000 0.3926 0.5099 0.7845 1.0000\n Li Li3 1.0000 0.5051 0.9888 0.5061 1.0000\n Li Li4 1.0000 0.7855 0.5006 0.6038 1.0000\n Li Li5 1.0000 0.6053 0.4855 0.2213 1.0000\n Ti Ti1 1.0000 0.0995 0.0290 0.6882 1.0000\n Ti Ti2 1.0000 0.9011 0.9693 0.3144 1.0000\n Mn Mn1 1.0000 0.9977 0.5001 0.0007 1.0000\n Mn Mn2 1.0000 0.6872 0.9904 0.8952 1.0000\n Mn Mn3 1.0000 0.3115 0.0083 0.1077 1.0000\n O O1 1.0000 0.0505 0.2325 0.8332 1.0000\n O O2 1.0000 0.4983 0.6654 0.3141 1.0000\n O O3 1.0000 0.3160 0.7519 0.9352 1.0000\n O O4 1.0000 0.2172 0.2612 0.2345 1.0000\n O O5 1.0000 0.4250 0.2344 0.6527 1.0000\n O O6 1.0000 0.5745 0.7630 0.3495 1.0000\n O O7 1.0000 0.7782 0.7382 0.7656 1.0000\n O O8 1.0000 0.6801 0.2475 0.0659 1.0000\n O O9 1.0000 0.8647 0.2111 0.4596 1.0000\n O O10 1.0000 0.9475 0.7664 0.1678 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4c0573d4-bd14-4b8c-81dc-5755b84796b8", "mp_id": "mp-1373337", "action_prompt": "Move the atom at index 0 towards the atom at index 27 by 1.0521 angstrom in the cif file.", "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 0.3698 0.7532 0.2121 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 0.9995 0.4960 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 0.7527 0.1220 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 0.7078 0.6718 0.0658 1.0000\n O O2 1.0000 0.4856 0.7816 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 0.7207 0.1401 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 0.0762 0.9678 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 0.2965 0.8580 0.9277 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "66b67458-acab-45a0-af19-d9dbf4027649", "mp_id": "mp-1376405", "action_prompt": "Move the atom at index 18 towards the atom at index 3 by 2.9013 angstrom in the cif file.", "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 0.5372 0.7415 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 0.8891 0.8996 1.0000\n Ni Ni3 1.0000 0.2473 0.8891 0.3996 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 0.5955 0.9443 1.0000\n F F3 1.0000 0.1252 0.5955 0.4443 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 0.6368 0.9998 1.0000\n F F7 1.0000 0.3845 0.6368 0.4998 1.0000\n F F8 1.0000 0.8845 0.3632 0.0002 1.0000\n F F9 1.0000 0.3961 0.1034 0.7995 1.0000\n F F10 1.0000 0.8961 0.8966 0.7005 1.0000\n F F11 1.0000 0.4409 0.4315 0.2536 1.0000\n F F12 1.0000 0.1039 0.1034 0.2995 1.0000\n F F13 1.0000 0.1375 0.1628 0.8691 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 0.1628 0.3691 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": "MoveTowardsAtomAction", "problem_id": "897415f9-dd9f-42fb-8ade-9971881538ed", "mp_id": "mp-1377393", "action_prompt": "Move the atom at index 2 towards the atom at index 5 by 1.9251 angstrom in the cif file.", "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 0.6185 0.6185 0.6902 1.0000\n Sr Sr4 1.0000 0.3087 0.3087 0.2177 1.0000\n Sr Sr5 1.0000 0.5152 0.5152 0.1746 1.0000\n Sr Sr6 1.0000 0.4961 0.4961 0.5005 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 0.1102 0.1102 0.2980 1.0000\n Cu Cu1 1.0000 0.1054 0.1054 0.6217 1.0000\n Cu Cu2 1.0000 0.8923 0.8923 0.3748 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 0.0888 0.0888 0.1392 1.0000\n O O5 1.0000 0.8106 0.8106 0.4015 1.0000\n O O6 1.0000 0.5919 0.5919 0.3649 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": "MoveTowardsAtomAction", "problem_id": "02ba4297-fcba-40ca-b413-39cfc37e0442", "mp_id": "mp-1377991", "action_prompt": "Move the atom at index 3 towards the atom at index 5 by 2.1132 angstrom in the cif file.", "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 0.4746 0.3128 0.6874 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 0.5007 0.3275 0.3308 1.0000\n O O10 1.0000 0.0170 0.6675 0.6544 1.0000\n O O11 1.0000 0.9993 0.3275 0.3308 1.0000\n O O12 1.0000 0.4830 0.6675 0.6544 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c4fb1d34-cce3-4532-a73f-ab107f210d3b", "mp_id": "mp-1385417", "action_prompt": "Move the atom at index 0 towards the atom at index 1 by 1.0515 angstrom in the cif file.", "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 0.5768 0.5768 0.5768 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 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7858 0.3294 0.1311 1.0000\n O O2 1.0000 0.1311 0.7858 0.3294 1.0000\n O O3 1.0000 0.3294 0.1311 0.7858 1.0000\n O O4 1.0000 0.2142 0.6706 0.8689 1.0000\n O O5 1.0000 0.6706 0.8689 0.2142 1.0000\n O O6 1.0000 0.8689 0.2142 0.6706 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "39b4bb06-f691-49fc-9f72-bf0ac012acc1", "mp_id": "mp-1388114", "action_prompt": "Move the atom at index 7 towards the atom at index 3 by 0.2701 angstrom in the cif file.", "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 0.7500 0.7500 0.0000 1.0000\n Ca Ca2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.5000 1.0000 0.5000 1.0000\n F F1 1.0000 0.9462 0.4462 0.1321 1.0000\n F F2 1.0000 0.6858 0.1859 0.1321 1.0000\n F F3 1.0000 0.0538 0.5538 0.8679 1.0000\n F F4 1.0000 0.5464 0.7289 0.5000 1.0000\n F F5 1.0000 0.3141 0.8141 0.8679 1.0000\n F F6 1.0000 0.8141 0.9462 0.5000 1.0000\n F F7 1.0000 0.4462 0.3141 0.5000 1.0000\n F F8 1.0000 0.1859 0.0538 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6ae73b44-67ae-4453-b27d-5e2548533caa", "mp_id": "mp-1388425", "action_prompt": "Move the atom at index 0 towards the atom at index 7 by 1.6564 angstrom in the cif file.", "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 0.5701 0.7093 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 0.0000 0.6010 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": "MoveTowardsAtomAction", "problem_id": "48d7e12e-3cea-4a7e-9d6b-a5f1e674d1ad", "mp_id": "mp-1391777", "action_prompt": "Move the atom at index 9 towards the atom at index 3 by 2.3238 angstrom in the cif file.", "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 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.5000 0.5000 0.0000 1.0000\n V V4 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2734 0.7567 0.7567 1.0000\n O O2 1.0000 0.2433 0.2433 0.7266 1.0000\n O O3 1.0000 0.7266 0.2433 0.2433 1.0000\n O O4 1.0000 0.2433 0.7266 0.2433 1.0000\n O O5 1.0000 0.1151 0.1151 0.1151 1.0000\n O O6 1.0000 0.7314 0.7314 0.7314 1.0000\n O O7 1.0000 0.7567 0.2734 0.7567 1.0000\n O O8 1.0000 0.7567 0.7567 0.2734 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "347716b2-205e-40f5-9a82-61fd3a51ac0f", "mp_id": "mp-14005", "action_prompt": "Move the atom at index 10 towards the atom at index 7 by 1.1636 angstrom in the cif file.", "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 0.6250 0.8752 0.2503 1.0000\n K K2 1.0000 0.3752 0.1251 0.7504 1.0000\n Ru Ru1 1.0000 0.1251 0.3753 0.2503 1.0000\n Ru Ru2 1.0000 0.8753 0.6250 0.7504 1.0000\n O O1 1.0000 0.2742 0.4229 0.0991 1.0000\n O O2 1.0000 0.6765 0.7742 0.5993 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 0.1769 0.8213 0.9003 1.0000\n O O6 1.0000 0.0789 0.6769 0.4003 1.0000\n O O7 1.0000 0.4614 0.2107 0.3167 1.0000\n O O8 1.0000 0.7238 0.5789 0.9006 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "02edd111-2d94-4766-ab45-26f1d490189a", "mp_id": "mp-1401385", "action_prompt": "Move the atom at index 5 towards the atom at index 15 by 0.9989 angstrom in the cif file.", "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 0.6760 0.2028 0.6226 1.0000\n W W3 1.0000 0.3302 0.8872 0.3051 1.0000\n W W4 1.0000 0.9327 0.8277 0.6093 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 0.6812 0.2947 0.5340 1.0000\n O O5 1.0000 0.5517 0.3135 0.2556 1.0000\n O O6 1.0000 0.2880 0.2800 0.7932 1.0000\n O O7 1.0000 0.4483 0.6865 0.7444 1.0000\n O O8 1.0000 0.7120 0.7200 0.2068 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "40276b1e-b29d-478b-a498-d59d6a2e89f8", "mp_id": "mp-1405211", "action_prompt": "Move the atom at index 5 towards the atom at index 8 by 2.1365 angstrom in the cif file.", "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 0.5790 0.1310 0.2092 1.0000\n Mg Mg4 1.0000 0.4210 0.8690 0.7908 1.0000\n Ni Ni1 1.0000 0.1292 0.5541 0.6917 1.0000\n Ni Ni2 1.0000 0.5719 0.3347 0.6627 1.0000\n Ni Ni3 1.0000 0.2878 0.8099 0.1172 1.0000\n Ni Ni4 1.0000 0.8708 0.4459 0.3083 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 0.6809 0.4047 0.7337 1.0000\n O O5 1.0000 0.5894 0.7188 0.6115 1.0000\n O O6 1.0000 0.3359 0.1063 0.7106 1.0000\n O O7 1.0000 0.4106 0.2812 0.3885 1.0000\n O O8 1.0000 0.6641 0.8937 0.2894 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c165f6c1-1a20-4dce-bb47-c709a422aacb", "mp_id": "mp-1412002", "action_prompt": "Move the atom at index 6 towards the atom at index 3 by 0.4181 angstrom in the cif file.", "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 0.7229 0.7229 0.3397 1.0000\n Mg Mg2 1.0000 0.2771 0.2771 0.6603 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.7416 0.2584 0.0000 1.0000\n Fe Fe3 1.0000 0.2584 0.7416 0.0000 1.0000\n O O1 1.0000 0.3936 0.3936 0.9342 1.0000\n O O2 1.0000 0.6365 0.5289 0.0512 1.0000\n O O3 1.0000 0.8923 0.8923 0.9260 1.0000\n O O4 1.0000 0.1077 0.1077 0.0740 1.0000\n O O5 1.0000 0.3452 0.8845 0.6042 1.0000\n O O6 1.0000 0.8845 0.3452 0.6042 1.0000\n O O7 1.0000 0.1155 0.6548 0.3958 1.0000\n O O8 1.0000 0.6548 0.1155 0.3958 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8484b746-1cf2-44e1-a014-9f140b1f83d2", "mp_id": "mp-1419122", "action_prompt": "Move the atom at index 9 towards the atom at index 11 by 2.9405 angstrom in the cif file.", "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 0.1074 0.9995 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 0.2726 0.2135 0.9575 1.0000\n Cl Cl4 1.0000 0.7274 0.7865 0.0425 1.0000\n Cl Cl5 1.0000 0.2551 0.7705 0.8477 1.0000\n Cl Cl6 1.0000 0.7449 0.2295 0.1523 1.0000\n Cl Cl7 1.0000 0.9516 0.2290 0.7478 1.0000\n Cl Cl8 1.0000 0.0854 0.4224 0.3004 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": "MoveTowardsAtomAction", "problem_id": "22b86859-102d-4461-b2be-6864ac552fff", "mp_id": "mp-1439", "action_prompt": "Move the atom at index 11 towards the atom at index 0 by 0.2643 angstrom in the cif file.", "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 0.7500 0.3270 1.0000\n Ti Ti2 1.0000 0.0000 0.2500 0.1730 1.0000\n Ti Ti3 1.0000 0.5000 0.2500 0.6730 1.0000\n Ti Ti4 1.0000 0.0000 0.7500 0.8270 1.0000\n O O1 1.0000 0.7285 0.0814 0.3817 1.0000\n O O2 1.0000 0.2285 0.9186 0.1183 1.0000\n O O3 1.0000 0.7715 0.5814 0.1183 1.0000\n O O4 1.0000 0.2715 0.4186 0.3817 1.0000\n O O5 1.0000 0.7285 0.5814 0.6183 1.0000\n O O6 1.0000 0.2285 0.4186 0.8817 1.0000\n O O7 1.0000 0.7715 0.0814 0.8817 1.0000\n O O8 1.0000 0.3004 0.8973 0.5814 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "49a2f11b-563e-4447-bf08-8e178296ede2", "mp_id": "mp-14555", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 0.4035 angstrom in the cif file.", "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 0.1774 0.9579 0.2350 1.0000\n La La2 1.0000 0.6774 0.0421 0.2650 1.0000\n La La3 1.0000 0.8226 0.0421 0.7650 1.0000\n La La4 1.0000 0.3226 0.9579 0.7350 1.0000\n Cd Cd1 1.0000 0.4090 0.4854 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 0.2239 0.5241 0.9035 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 0.8952 0.8541 0.4973 1.0000\n B B7 1.0000 0.3952 0.1459 0.0027 1.0000\n B B8 1.0000 0.1048 0.1459 0.5027 1.0000\n B B9 1.0000 0.6048 0.8541 0.9973 1.0000\n B B10 1.0000 0.0784 0.3388 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 0.6732 0.9158 0.5996 1.0000\n B B16 1.0000 0.1732 0.0842 0.9004 1.0000\n B B17 1.0000 0.5296 0.2755 0.4425 1.0000\n B B18 1.0000 0.0296 0.7245 0.0575 1.0000\n B B19 1.0000 0.4704 0.7245 0.5575 1.0000\n B B20 1.0000 0.9704 0.2755 0.9425 1.0000\n O O1 1.0000 0.2129 0.1962 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 0.4445 0.1232 0.1124 1.0000\n O O7 1.0000 0.9445 0.8768 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 0.0555 0.1232 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 0.0348 0.2921 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 0.9248 0.3124 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 0.1403 0.5483 0.1429 1.0000\n O O23 1.0000 0.3597 0.5483 0.6429 1.0000\n O O24 1.0000 0.8597 0.4517 0.8571 1.0000\n O O25 1.0000 0.4681 0.2232 0.3612 1.0000\n O O26 1.0000 0.9681 0.7768 0.1388 1.0000\n O O27 1.0000 0.5319 0.7768 0.6388 1.0000\n O O28 1.0000 0.0319 0.2232 0.8612 1.0000\n O O29 1.0000 0.3906 0.9052 0.4242 1.0000\n O O30 1.0000 0.8906 0.0948 0.0758 1.0000\n O O31 1.0000 0.6094 0.0948 0.5758 1.0000\n O O32 1.0000 0.1196 0.3287 0.9857 1.0000\n O O33 1.0000 0.2322 0.0238 0.5199 1.0000\n O O34 1.0000 0.7322 0.9762 0.9801 1.0000\n O O35 1.0000 0.7678 0.9762 0.4801 1.0000\n O O36 1.0000 0.2678 0.0238 0.0199 1.0000\n O O37 1.0000 0.3804 0.3287 0.4857 1.0000\n O O38 1.0000 0.8804 0.6713 0.0143 1.0000\n O O39 1.0000 0.6196 0.6713 0.5143 1.0000\n O O40 1.0000 0.1094 0.9052 0.9242 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "88b3b1ef-688f-4f7b-9dc7-c3cdb997c9ed", "mp_id": "mp-14556", "action_prompt": "Move the atom at index 60 towards the atom at index 31 by 2.8164 angstrom in the cif file.", "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 0.0480 0.2597 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 0.5269 0.3713 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 0.6683 0.2478 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 0.8547 0.9889 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 0.0776 0.9052 1.0000\n B B17 1.0000 0.5303 0.2791 0.4418 1.0000\n B B18 1.0000 0.0303 0.7209 0.0582 1.0000\n B B19 1.0000 0.4697 0.7209 0.5582 1.0000\n B B20 1.0000 0.9697 0.2791 0.9418 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 0.8151 0.2177 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 0.7126 0.1165 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 0.7816 0.1372 1.0000\n O O27 1.0000 0.5339 0.7816 0.6372 1.0000\n O O28 1.0000 0.0339 0.2184 0.8628 1.0000\n O O29 1.0000 0.3839 0.8970 0.4270 1.0000\n O O30 1.0000 0.8839 0.1030 0.0730 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 0.2637 0.1981 0.6491 1.0000\n O O34 1.0000 0.7342 0.9773 0.9729 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 0.6676 0.0121 1.0000\n O O39 1.0000 0.6171 0.6676 0.5121 1.0000\n O O40 1.0000 0.1161 0.8970 0.9270 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7723738f-17c4-4723-bb8a-80880db21f88", "mp_id": "mp-1516666", "action_prompt": "Move the atom at index 3 towards the atom at index 16 by 0.9417 angstrom in the cif file.", "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 0.5042 0.5188 0.2509 1.0000\n Ba Ba2 1.0000 0.4958 0.4812 0.7491 1.0000\n Dy Dy1 1.0000 0.0000 0.5000 0.0000 1.0000\n Dy Dy2 1.0000 0.4625 0.0014 0.3923 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn1 1.0000 0.0034 0.0137 0.2528 1.0000\n Sn Sn2 1.0000 0.9966 0.9863 0.7472 1.0000\n O O1 1.0000 0.2322 0.2012 0.9493 1.0000\n O O2 1.0000 0.2733 0.6987 0.5197 1.0000\n O O3 1.0000 0.7678 0.7988 0.0507 1.0000\n O O4 1.0000 0.7267 0.3013 0.4803 1.0000\n O O5 1.0000 0.3029 0.7291 0.9734 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 0.4081 0.0034 0.2360 1.0000\n O O10 1.0000 0.0537 0.4711 0.2644 1.0000\n O O11 1.0000 0.5919 0.9966 0.7640 1.0000\n O O12 1.0000 0.9463 0.5289 0.7356 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e959d40d-38f4-4669-939a-9cf39d2b54cf", "mp_id": "mp-1517169", "action_prompt": "Move the atom at index 4 towards the atom at index 7 by 0.6910 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.6104 0.3896 0.2688 1.0000\n O O2 1.0000 0.2688 0.7312 0.7312 1.0000\n O O3 1.0000 0.7312 0.2688 0.7312 1.0000\n O O4 1.0000 0.2688 0.7312 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": "MoveTowardsAtomAction", "problem_id": "e4397606-788d-48ee-8a75-89938a145964", "mp_id": "mp-1517627", "action_prompt": "Move the atom at index 7 towards the atom at index 1 by 1.7911 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 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 0.2552 0.4458 0.2552 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": "MoveTowardsAtomAction", "problem_id": "6f980cc4-184a-488b-b35f-5098c00bd692", "mp_id": "mp-1518007", "action_prompt": "Move the atom at index 34 towards the atom at index 15 by 1.6913 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Ba Ba3 1.0000 0.5000 0.0000 0.5000 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.5000 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 0.2525 0.2530 0.7552 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 0.2471 0.2580 0.2451 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 0.0164 0.2073 0.2678 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 0.2954 0.0224 0.1996 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 0.4809 0.3059 0.2048 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 0.2030 0.4852 0.3023 1.0000\n O O18 1.0000 0.2030 0.5148 0.6977 1.0000\n O O19 1.0000 0.6498 0.5756 0.4235 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": "MoveTowardsAtomAction", "problem_id": "2c606b8d-4e51-4e22-88c0-4272bbbe043c", "mp_id": "mp-1518014", "action_prompt": "Move the atom at index 8 towards the atom at index 5 by 2.8763 angstrom in the cif file.", "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 0.5000 0.0000 1.0000\n O O1 1.0000 0.2797 0.0000 0.5378 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": "MoveTowardsAtomAction", "problem_id": "dd56ee6a-10c9-4703-9398-0244fe64e0bf", "mp_id": "mp-1518246", "action_prompt": "Move the atom at index 6 towards the atom at index 8 by 0.9508 angstrom in the cif file.", "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 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ge Ge1 1.0000 0.0000 0.0000 0.0000 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 0.7691 0.3949 0.6051 1.0000\n O O4 1.0000 0.2309 0.7691 0.2309 1.0000\n O O5 1.0000 0.7691 0.7691 0.2309 1.0000\n O O6 1.0000 0.2309 0.2309 0.7691 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "dea86319-24b5-4c98-9c8d-a257279bf867", "mp_id": "mp-1518458", "action_prompt": "Move the atom at index 8 towards the atom at index 3 by 1.8043 angstrom in the cif file.", "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 0.7321 0.2679 0.2679 1.0000\n O O2 1.0000 0.2679 0.7321 0.7321 1.0000\n O O3 1.0000 0.7321 0.2679 0.7321 1.0000\n O O4 1.0000 0.2679 0.7321 0.2679 1.0000\n O O5 1.0000 0.5124 0.5124 0.4876 1.0000\n O O6 1.0000 0.2679 0.2679 0.7321 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1861406b-b868-4f16-8607-081a109b8f3c", "mp_id": "mp-1518757", "action_prompt": "Move the atom at index 1 towards the atom at index 3 by 2.8409 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.3957 0.0000 0.1043 1.0000\n Zr Zr2 1.0000 0.0000 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "0f412e93-e907-405e-a7b0-ec19c078b3db", "mp_id": "mp-1519002", "action_prompt": "Move the atom at index 2 towards the atom at index 5 by 2.5632 angstrom in the cif file.", "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 0.1890 0.8110 0.8110 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7540 0.2460 0.2460 1.0000\n O O2 1.0000 0.2460 0.7540 0.7540 1.0000\n O O3 1.0000 0.7540 0.2460 0.7540 1.0000\n O O4 1.0000 0.2460 0.7540 0.2460 1.0000\n O O5 1.0000 0.7540 0.7540 0.2460 1.0000\n O O6 1.0000 0.2460 0.2460 0.7540 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d70b65e5-c209-44d7-9cb8-1f95aa021a70", "mp_id": "mp-1519698", "action_prompt": "Move the atom at index 39 towards the atom at index 36 by 2.9489 angstrom in the cif file.", "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 0.5000 0.5000 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 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu2 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu3 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.5000 0.5000 1.0000\n Dy Dy1 1.0000 0.2500 0.2500 0.2500 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 0.2500 0.2500 1.0000\n O O1 1.0000 0.9932 0.2002 0.2909 1.0000\n O O2 1.0000 0.0068 0.7998 0.2909 1.0000\n O O3 1.0000 0.0068 0.2002 0.7091 1.0000\n O O4 1.0000 0.9932 0.7998 0.7091 1.0000\n O O5 1.0000 0.2874 0.9922 0.2030 1.0000\n O O6 1.0000 0.2874 0.0078 0.7970 1.0000\n O O7 1.0000 0.7126 0.0078 0.2030 1.0000\n O O8 1.0000 0.7126 0.9922 0.7970 1.0000\n O O9 1.0000 0.2035 0.2890 0.9924 1.0000\n O O10 1.0000 0.7965 0.2890 0.0076 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 0.5078 0.2970 1.0000\n O O18 1.0000 0.2126 0.4922 0.7030 1.0000\n O O19 1.0000 0.7874 0.4922 0.2970 1.0000\n O O20 1.0000 0.7874 0.5078 0.7030 1.0000\n O O21 1.0000 0.2965 0.2110 0.5076 1.0000\n O O22 1.0000 0.7035 0.2110 0.4924 1.0000\n O O23 1.0000 0.2965 0.7890 0.4924 1.0000\n O O24 1.0000 0.5073 0.5103 0.5076 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2b4497f9-c159-401a-bc55-4cabdc92aa6f", "mp_id": "mp-1519736", "action_prompt": "Move the atom at index 5 towards the atom at index 1 by 1.8759 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7621 0.2379 0.2379 1.0000\n O O2 1.0000 0.2422 0.5785 0.5785 1.0000\n O O3 1.0000 0.7621 0.2379 0.7621 1.0000\n O O4 1.0000 0.2379 0.7621 0.2379 1.0000\n O O5 1.0000 0.7621 0.7621 0.2379 1.0000\n O O6 1.0000 0.2379 0.2379 0.7621 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d4b7d848-91b1-499d-952e-4c0ac5089790", "mp_id": "mp-1519860", "action_prompt": "Move the atom at index 17 towards the atom at index 7 by 2.4228 angstrom in the cif file.", "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 0.5185 0.4815 0.5000 1.0000\n Ge Ge1 1.0000 0.4944 0.9905 0.2452 1.0000\n Ge Ge2 1.0000 0.4944 0.9905 0.7548 1.0000\n Ge Ge3 1.0000 0.0095 0.5056 0.7548 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 0.7844 0.7698 0.2724 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "95da1539-f94b-45be-a677-1fbf8381695a", "mp_id": "mp-1519983", "action_prompt": "Move the atom at index 8 towards the atom at index 7 by 1.4592 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Eu Eu2 1.0000 0.7500 0.7500 0.7500 1.0000\n Y Y1 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 0.7619 0.2381 0.2381 1.0000\n O O2 1.0000 0.2381 0.7619 0.7619 1.0000\n O O3 1.0000 0.7619 0.2381 0.7619 1.0000\n O O4 1.0000 0.2381 0.7619 0.2381 1.0000\n O O5 1.0000 0.5171 0.7619 0.2381 1.0000\n O O6 1.0000 0.2381 0.2381 0.7619 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "609e54e5-9b12-4c55-aee9-42c4718481fc", "mp_id": "mp-1519998", "action_prompt": "Move the atom at index 0 towards the atom at index 1 by 0.8423 angstrom in the cif file.", "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 0.6893 0.6893 0.6893 1.0000\n Pr Pr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7491 0.2509 0.2509 1.0000\n O O2 1.0000 0.2509 0.7491 0.7491 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 0.7491 0.7491 0.2509 1.0000\n O O6 1.0000 0.2509 0.2509 0.7491 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5b24cd63-ba76-476f-97ae-cbd58da9914b", "mp_id": "mp-1520500", "action_prompt": "Move the atom at index 20 towards the atom at index 19 by 0.1314 angstrom in the cif file.", "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 0.7500 0.7500 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 0.2500 0.7500 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 0.3057 0.4966 0.2214 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": "MoveTowardsAtomAction", "problem_id": "25af295b-1a7c-4218-8997-08136dc83411", "mp_id": "mp-1521011", "action_prompt": "Move the atom at index 9 towards the atom at index 3 by 0.4235 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7663 0.2337 0.2337 1.0000\n O O2 1.0000 0.2337 0.7663 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 0.7663 0.7663 0.2337 1.0000\n O O6 1.0000 0.2177 0.2177 0.7138 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "342a050f-bcfa-4adc-a145-02e013d14b41", "mp_id": "mp-1521056", "action_prompt": "Move the atom at index 1 towards the atom at index 6 by 0.2997 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7515 0.6987 0.7515 1.0000\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7654 0.2346 0.2346 1.0000\n O O2 1.0000 0.2346 0.7654 0.7654 1.0000\n O O3 1.0000 0.7654 0.2346 0.7654 1.0000\n O O4 1.0000 0.2346 0.7654 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": "MoveTowardsAtomAction", "problem_id": "a7dd584b-775b-426b-a115-579a39248599", "mp_id": "mp-1521082", "action_prompt": "Move the atom at index 6 towards the atom at index 5 by 0.5553 angstrom in the cif file.", "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 0.7289 0.2711 0.2711 1.0000\n O O2 1.0000 0.2711 0.7289 0.7289 1.0000\n O O3 1.0000 0.6375 0.3625 0.7289 1.0000\n O O4 1.0000 0.2711 0.7289 0.2711 1.0000\n O O5 1.0000 0.7289 0.7289 0.2711 1.0000\n O O6 1.0000 0.2711 0.2711 0.7289 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3edce560-2489-4f74-9f9b-2ce585e38afb", "mp_id": "mp-1521221", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 2.7389 angstrom in the cif file.", "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 0.7376 0.2624 0.2624 1.0000\n O O2 1.0000 0.2624 0.7376 0.7376 1.0000\n O O3 1.0000 0.7376 0.2624 0.7376 1.0000\n O O4 1.0000 0.2624 0.7376 0.7011 1.0000\n O O5 1.0000 0.7376 0.7376 0.2624 1.0000\n O O6 1.0000 0.2624 0.2624 0.7376 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "84e4d819-8af7-4dcf-b608-f630053808a0", "mp_id": "mp-1521309", "action_prompt": "Move the atom at index 5 towards the atom at index 2 by 0.9931 angstrom in the cif file.", "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 0.7283 0.2717 0.2717 1.0000\n O O2 1.0000 0.2397 0.6427 0.6427 1.0000\n O O3 1.0000 0.7283 0.2717 0.7283 1.0000\n O O4 1.0000 0.2717 0.7283 0.2717 1.0000\n O O5 1.0000 0.7283 0.7283 0.2717 1.0000\n O O6 1.0000 0.2717 0.2717 0.7283 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "52eba6a2-94e3-4500-a6ef-95b03e99c9ef", "mp_id": "mp-1521702", "action_prompt": "Move the atom at index 11 towards the atom at index 5 by 0.1057 angstrom in the cif file.", "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 0.5156 0.5156 0.0000 1.0000\n Ge Ge1 1.0000 0.4944 0.0101 0.7434 1.0000\n Ge Ge2 1.0000 0.4944 0.0101 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 0.7464 0.2518 0.7792 1.0000\n O O2 1.0000 0.2518 0.7464 0.7792 1.0000\n O O3 1.0000 0.2518 0.7464 0.2208 1.0000\n O O4 1.0000 0.7464 0.2518 0.2208 1.0000\n O O5 1.0000 0.7141 0.7141 0.7613 1.0000\n O O6 1.0000 0.2559 0.2832 0.7758 1.0000\n O O7 1.0000 0.2706 0.2706 0.2222 1.0000\n O O8 1.0000 0.7141 0.7141 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 0.9828 0.5154 0.0000 1.0000\n O O12 1.0000 0.0240 0.4914 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a65d4ddc-37bb-4809-a66d-cad69335975d", "mp_id": "mp-1522205", "action_prompt": "Move the atom at index 5 towards the atom at index 8 by 2.1469 angstrom in the cif file.", "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 0.9969 0.5018 0.2467 1.0000\n Ni Ni4 1.0000 0.7130 0.5929 0.5675 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": "MoveTowardsAtomAction", "problem_id": "9da4611f-eed6-4645-b146-bd62206b9e19", "mp_id": "mp-1522629", "action_prompt": "Move the atom at index 5 towards the atom at index 6 by 0.3448 angstrom in the cif file.", "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 0.0059 0.2701 0.0000 1.0000\n Gd Gd1 1.0000 0.4933 0.7781 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 0.5288 0.2752 0.2782 1.0000\n Fe Fe3 1.0000 0.9986 0.7556 0.7481 1.0000\n Fe Fe4 1.0000 0.4986 0.2444 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 0.2354 0.0208 0.2296 1.0000\n O O6 1.0000 0.7354 0.9792 0.2704 1.0000\n O O7 1.0000 0.7968 0.4508 0.7034 1.0000\n O O8 1.0000 0.2968 0.5492 0.7966 1.0000\n O O9 1.0000 0.7968 0.4508 0.2966 1.0000\n O O10 1.0000 0.2968 0.5492 0.2034 1.0000\n O O11 1.0000 0.2354 0.0208 0.7704 1.0000\n O O12 1.0000 0.7354 0.9792 0.7296 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f3204333-abad-4c21-9f2f-328415b4e1e5", "mp_id": "mp-1522792", "action_prompt": "Move the atom at index 7 towards the atom at index 1 by 1.1981 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 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 0.3741 0.6259 0.3741 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": "MoveTowardsAtomAction", "problem_id": "f62287bd-346e-4b29-bc3d-087fc56227b6", "mp_id": "mp-1523004", "action_prompt": "Move the atom at index 9 towards the atom at index 0 by 0.9587 angstrom in the cif file.", "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 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Se Se1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7743 0.2257 0.2257 1.0000\n O O2 1.0000 0.2257 0.7743 0.7743 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 0.7743 0.7743 0.2257 1.0000\n O O6 1.0000 0.3242 0.3242 0.7697 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "585a8030-e413-4174-a74a-76d5ed53907c", "mp_id": "mp-1523044", "action_prompt": "Move the atom at index 8 towards the atom at index 9 by 2.2004 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 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 0.7325 0.2675 0.7325 1.0000\n O O4 1.0000 0.2675 0.7325 0.2675 1.0000\n O O5 1.0000 0.4619 0.4619 0.5381 1.0000\n O O6 1.0000 0.2675 0.2675 0.7325 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "66cd3e5b-bd63-4ca8-8338-67b4e527ff78", "mp_id": "mp-1523067", "action_prompt": "Move the atom at index 2 towards the atom at index 6 by 2.2661 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Hf Hf1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.2057 0.0664 0.2057 1.0000\n Sn Sn1 1.0000 0.7500 0.7500 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 0.7560 0.2440 0.7560 1.0000\n O O4 1.0000 0.2440 0.7560 0.2440 1.0000\n O O5 1.0000 0.7560 0.7560 0.2440 1.0000\n O O6 1.0000 0.2440 0.2440 0.7560 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6247f3b0-0da6-4762-ab25-15d0edae8fbc", "mp_id": "mp-1523239", "action_prompt": "Move the atom at index 2 towards the atom at index 4 by 2.9778 angstrom in the cif file.", "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 0.7544 0.2699 0.5121 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 0.9957 0.5112 0.2484 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": "MoveTowardsAtomAction", "problem_id": "49d3ec0c-aced-4435-a5ca-a01b7533623e", "mp_id": "mp-15896", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 0.2992 angstrom in the cif file.", "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 0.1226 0.6987 0.8305 1.0000\n Se Se2 1.0000 0.6226 0.5292 0.1695 1.0000\n Se Se3 1.0000 0.6269 0.8671 0.4839 1.0000\n Se Se4 1.0000 0.1269 0.3510 0.5161 1.0000\n Se Se5 1.0000 0.1273 0.0768 0.1591 1.0000\n Se Se6 1.0000 0.6449 0.1877 0.8429 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c4445205-9191-400f-ad9b-794e27b87373", "mp_id": "mp-1643677", "action_prompt": "Move the atom at index 31 towards the atom at index 40 by 1.7772 angstrom in the cif file.", "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 0.6072 0.7099 0.1152 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 0.6122 0.4026 0.1013 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 0.2012 0.2235 0.4956 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 0.5864 0.6084 0.3609 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 0.8939 0.5197 0.1430 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": "MoveTowardsAtomAction", "problem_id": "8faf30d0-7ca7-45a0-96f6-f8a3ea8a4dc2", "mp_id": "mp-1645697", "action_prompt": "Move the atom at index 15 towards the atom at index 33 by 1.2756 angstrom in the cif file.", "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 0.5820 0.3730 0.2386 1.0000\n Li Li2 1.0000 0.5723 0.8742 0.2290 1.0000\n Li Li3 1.0000 0.7632 0.1273 0.4163 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 0.4182 0.1298 0.7667 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 0.1582 0.2498 0.8373 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 0.4051 0.3069 0.5375 1.0000\n Co Co7 1.0000 0.4944 0.7501 0.5035 1.0000\n Co Co8 1.0000 0.8235 0.2499 0.1693 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 0.2029 0.2996 0.2185 1.0000\n O O2 1.0000 0.2003 0.7996 0.2047 1.0000\n O O3 1.0000 0.7786 0.2000 0.7885 1.0000\n O O4 1.0000 0.7945 0.7008 0.7983 1.0000\n O O5 1.0000 0.3849 0.0526 0.3691 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 0.7256 0.0585 0.0515 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 0.0402 0.0514 0.6833 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 0.1198 0.1983 0.4851 1.0000\n O O20 1.0000 0.1353 0.6939 0.5063 1.0000\n O O21 1.0000 0.8624 0.3014 0.5217 1.0000\n O O22 1.0000 0.8763 0.8016 0.5294 1.0000\n O O23 1.0000 0.5055 0.3018 0.8761 1.0000\n O O24 1.0000 0.4943 0.8041 0.8576 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "dea0e1f9-815b-4564-bdf0-a73d1c75bbfe", "mp_id": "mp-1661789", "action_prompt": "Move the atom at index 27 towards the atom at index 6 by 0.8978 angstrom in the cif file.", "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 0.7973 0.8201 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 0.2243 0.9355 0.8896 1.0000\n Mn Mn4 1.0000 0.7757 0.4355 0.6104 1.0000\n C C1 1.0000 0.2071 0.6320 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 0.7056 0.4180 0.1013 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d2478ca4-0157-4933-86c8-3222a809fbc9", "mp_id": "mp-1661936", "action_prompt": "Move the atom at index 25 towards the atom at index 8 by 2.2340 angstrom in the cif file.", "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 0.3333 0.6667 0.5223 1.0000\n Mg Mg3 1.0000 0.6667 0.3333 0.4215 1.0000\n Mg Mg4 1.0000 0.3334 0.6667 0.9215 1.0000\n V V1 1.0000 0.8377 0.1638 0.7444 1.0000\n V V2 1.0000 0.8362 0.6738 0.7444 1.0000\n V V3 1.0000 0.3262 0.1623 0.7444 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 1.0000 0.0000 0.3531 1.0000\n O O2 1.0000 0.0000 0.0000 0.8534 1.0000\n O O3 1.0000 0.3333 0.6667 0.1318 1.0000\n O O4 1.0000 0.6667 0.3333 0.6319 1.0000\n O O5 1.0000 0.8516 0.1781 0.1456 1.0000\n O O6 1.0000 0.6734 0.8220 0.6459 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 0.1780 0.8514 0.6459 1.0000\n O O11 1.0000 0.5056 0.4684 0.8650 1.0000\n O O12 1.0000 0.0372 0.5317 0.3648 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 0.9628 0.4944 0.8650 1.0000\n O O16 1.0000 0.1177 0.2998 0.2264 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "97ff9fee-6dc4-4bbe-925e-7956259328ed", "mp_id": "mp-1662795", "action_prompt": "Move the atom at index 3 towards the atom at index 21 by 2.8600 angstrom in the cif file.", "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 0.0154 0.6598 0.8953 1.0000\n Li Li3 1.0000 0.9838 0.0124 0.9851 1.0000\n Li Li4 1.0000 0.6450 0.6103 0.7377 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 0.0418 0.3296 0.9736 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 0.2557 0.4062 0.7071 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 0.7654 0.4071 0.7143 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 0.7809 0.2635 0.8492 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": "MoveTowardsAtomAction", "problem_id": "b863c997-e50d-494f-b6b9-3833db7a5010", "mp_id": "mp-1666930", "action_prompt": "Move the atom at index 4 towards the atom at index 16 by 0.7448 angstrom in the cif file.", "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 0.0062 0.5042 0.2501 1.0000\n Li Li2 1.0000 0.9990 0.5023 0.7511 1.0000\n Li Li3 1.0000 0.5015 0.4171 0.1050 1.0000\n Li Li4 1.0000 0.4957 0.4140 0.6025 1.0000\n Li Li5 1.0000 0.5803 0.6432 0.3849 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 0.4924 0.2125 0.3023 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 0.9999 0.6963 0.5471 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 0.4997 0.9987 0.4974 1.0000\n Co Co2 1.0000 0.5021 0.9983 0.0009 1.0000\n Co Co3 1.0000 0.9993 0.8988 0.3504 1.0000\n Co Co4 1.0000 0.0095 0.8886 0.8454 1.0000\n Co Co5 1.0000 0.9935 0.1097 0.1566 1.0000\n Co Co6 1.0000 0.9873 0.1144 0.6554 1.0000\n O O1 1.0000 0.2333 0.8594 0.0268 1.0000\n O O2 1.0000 0.2322 0.8665 0.5176 1.0000\n O O3 1.0000 0.7570 0.1326 0.4728 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 0.2378 0.0440 0.3352 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 0.7674 0.5484 0.5673 1.0000\n O O11 1.0000 0.2320 0.4501 0.4301 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 0.2521 0.2295 0.6101 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 0.7741 0.3318 0.2724 1.0000\n O O20 1.0000 0.7690 0.3358 0.7730 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "957a7b95-fa21-4834-8623-7dfb81ead690", "mp_id": "mp-17024", "action_prompt": "Move the atom at index 16 towards the atom at index 14 by 0.5909 angstrom in the cif file.", "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 0.7413 0.7361 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 0.9877 0.0431 0.7110 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": "MoveTowardsAtomAction", "problem_id": "64255e24-fc55-4c5c-9ce2-4372b661db7a", "mp_id": "mp-17282", "action_prompt": "Move the atom at index 19 towards the atom at index 1 by 2.4831 angstrom in the cif file.", "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 0.0178 0.9979 0.1795 1.0000\n Th Th7 1.0000 0.4822 0.9979 0.6795 1.0000\n Th Th8 1.0000 0.9822 0.0021 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 0.8309 0.2919 0.1745 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": "MoveTowardsAtomAction", "problem_id": "4920a595-19d5-4be6-aaa6-486a575face8", "mp_id": "mp-17344", "action_prompt": "Move the atom at index 8 towards the atom at index 19 by 1.5135 angstrom in the cif file.", "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 0.3079 0.6921 0.9071 1.0000\n Er Er4 1.0000 0.6921 0.3079 0.0929 1.0000\n Cu Cu1 1.0000 0.0840 0.9160 0.9634 1.0000\n Cu Cu2 1.0000 0.9160 0.0840 0.0366 1.0000\n Cu Cu3 1.0000 0.8078 0.1922 0.4537 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": "MoveTowardsAtomAction", "problem_id": "2fbd69b9-6a2b-4d10-bb29-ee95ba2b9f39", "mp_id": "mp-17676", "action_prompt": "Move the atom at index 25 towards the atom at index 12 by 2.7591 angstrom in the cif file.", "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 0.7469 0.0023 0.4263 1.0000\n Sr Sr3 1.0000 0.2531 0.9977 0.9263 1.0000\n Sr Sr4 1.0000 0.7531 0.5023 0.5737 1.0000\n Sr Sr5 1.0000 0.2469 0.4977 0.4263 1.0000\n Sr Sr6 1.0000 0.7469 0.0023 0.0737 1.0000\n Sr Sr7 1.0000 0.2531 0.9977 0.5737 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 0.5009 0.7477 0.4998 1.0000\n F F2 1.0000 0.2440 0.6742 0.1203 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": "MoveTowardsAtomAction", "problem_id": "226503f4-c22c-474b-bd04-aa5ab690cd98", "mp_id": "mp-17770", "action_prompt": "Move the atom at index 24 towards the atom at index 2 by 0.1429 angstrom in the cif file.", "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 0.9549 0.1985 0.5980 1.0000\n O O13 1.0000 0.0885 0.1012 0.8206 1.0000\n O O14 1.0000 0.9254 0.9104 0.3269 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 0.8448 0.2322 0.0334 1.0000\n O O24 1.0000 0.1552 0.7678 0.5334 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9a98e988-2091-43dc-8f7b-96386838cf12", "mp_id": "mp-17838", "action_prompt": "Move the atom at index 24 towards the atom at index 7 by 0.1857 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n K K2 1.0000 0.7500 0.7500 0.7500 1.0000\n Tb Tb1 1.0000 0.7601 0.7601 0.2399 1.0000\n Tb Tb2 1.0000 0.7601 0.2399 0.2399 1.0000\n Tb Tb3 1.0000 0.2399 0.7601 0.7601 1.0000\n Tb Tb4 1.0000 0.2399 0.7601 0.2399 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 0.8878 0.8879 0.8879 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 0.8878 0.8879 0.3364 1.0000\n F F6 1.0000 0.8878 0.3364 0.8879 1.0000\n F F7 1.0000 0.3366 0.8878 0.8878 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 0.1680 0.4999 0.4999 1.0000\n F F11 1.0000 0.5000 0.1678 0.8321 1.0000\n F F12 1.0000 0.8320 0.5001 0.1679 1.0000\n F F13 1.0000 0.1680 0.4999 0.8321 1.0000\n F F14 1.0000 0.5000 0.5000 0.1679 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 0.5219 0.4781 0.8261 1.0000\n F F18 1.0000 0.1680 0.8321 0.4999 1.0000\n F F19 1.0000 0.8320 0.5001 0.5001 1.0000\n F F20 1.0000 0.5000 0.8322 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c01cd4cc-01b4-4ab4-94d3-6fa3e27ee96f", "mp_id": "mp-17861", "action_prompt": "Move the atom at index 27 towards the atom at index 1 by 2.6476 angstrom in the cif file.", "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 0.0407 0.2929 0.0505 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 0.2833 0.2931 0.6081 1.0000\n Sb Sb5 1.0000 0.9593 0.7071 0.9495 1.0000\n Sb Sb6 1.0000 0.4593 0.0506 0.2071 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": "MoveTowardsAtomAction", "problem_id": "35def878-b669-4d45-a4f0-15a566d28199", "mp_id": "mp-18469", "action_prompt": "Move the atom at index 9 towards the atom at index 24 by 0.3492 angstrom in the cif file.", "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 0.2014 0.8265 0.9549 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 0.4655 0.9242 0.8302 1.0000\n O O1 1.0000 0.0956 0.7695 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 0.1701 0.1155 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 0.1953 0.6060 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 0.3846 0.1895 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 0.6405 0.9756 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 0.4388 0.7067 0.7859 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ef31eb71-e2ea-4583-95ee-f704b2a92475", "mp_id": "mp-18525", "action_prompt": "Move the atom at index 16 towards the atom at index 15 by 2.1324 angstrom in the cif file.", "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 0.0000 0.3625 0.6714 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 0.5000 0.4116 0.3495 1.0000\n Mn Mn5 1.0000 0.2545 0.5000 0.0000 1.0000\n Mn Mn6 1.0000 0.7455 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.7455 0.5000 0.0000 1.0000\n Mn Mn8 1.0000 0.2545 0.0000 0.5000 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 0.7555 0.6047 0.7936 1.0000\n O O5 1.0000 0.7555 0.3922 0.7565 1.0000\n O O6 1.0000 0.7555 0.8953 0.2936 1.0000\n O O7 1.0000 0.2445 0.6047 0.7936 1.0000\n O O8 1.0000 0.2445 0.3953 0.2064 1.0000\n O O9 1.0000 0.5000 0.3467 0.9339 1.0000\n O O10 1.0000 0.5000 0.6533 0.0661 1.0000\n O O11 1.0000 0.5000 0.8467 0.5661 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 0.7276 0.5000 0.5000 1.0000\n O O15 1.0000 0.7276 0.0000 0.0000 1.0000\n O O16 1.0000 0.2724 0.5000 0.5000 1.0000\n O O17 1.0000 0.0000 0.1627 0.4444 1.0000\n O O18 1.0000 0.0000 0.8373 0.5556 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": "MoveTowardsAtomAction", "problem_id": "4c9dcfce-4b3d-4daa-a227-5d80b4b3d9e2", "mp_id": "mp-18612", "action_prompt": "Move the atom at index 4 towards the atom at index 14 by 0.8959 angstrom in the cif file.", "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 0.2768 0.1241 0.8119 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 0.2500 0.7544 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": "MoveTowardsAtomAction", "problem_id": "7e5c7143-cf55-4b17-a7a0-e39cede770c9", "mp_id": "mp-18701", "action_prompt": "Move the atom at index 2 towards the atom at index 11 by 1.9245 angstrom in the cif file.", "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 0.4880 0.5120 0.3680 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 0.0000 0.0000 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 0.3333 0.6667 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 0.1762 0.8238 0.0883 1.0000\n O O2 1.0000 0.1762 0.3525 0.0883 1.0000\n O O3 1.0000 0.6475 0.8238 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 0.0198 0.5099 0.2500 1.0000\n O O17 1.0000 0.4901 0.5099 0.2500 1.0000\n O O18 1.0000 0.5099 0.0198 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8dc95d18-859a-469c-9c7d-fdb7f5a0fe7d", "mp_id": "mp-18713", "action_prompt": "Move the atom at index 15 towards the atom at index 8 by 1.6371 angstrom in the cif file.", "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 0.2500 0.2500 0.2500 1.0000\n Ba Ba3 1.0000 0.2302 0.7698 0.2302 1.0000\n Ba Ba4 1.0000 0.7698 0.2302 0.7698 1.0000\n Li Li1 1.0000 0.6658 0.6658 0.3342 1.0000\n Li Li2 1.0000 0.3342 0.3342 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 0.0041 0.6899 0.9959 1.0000\n Cu Cu4 1.0000 0.3101 0.9959 0.6899 1.0000\n Cu Cu5 1.0000 0.6791 0.3209 0.3209 1.0000\n Cu Cu6 1.0000 0.3209 0.6791 0.6791 1.0000\n O O1 1.0000 0.8972 0.2952 0.3227 1.0000\n O O2 1.0000 0.4848 0.3227 0.2952 1.0000\n O O3 1.0000 0.6773 0.5152 0.1028 1.0000\n O O4 1.0000 0.4606 0.3073 0.6826 1.0000\n O O5 1.0000 0.1028 0.7048 0.6773 1.0000\n O O6 1.0000 0.5152 0.6773 0.7048 1.0000\n O O7 1.0000 0.9216 0.6937 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 0.2952 0.8972 0.4848 1.0000\n O O11 1.0000 0.6937 0.9216 0.0784 1.0000\n O O12 1.0000 0.3063 0.0784 0.9216 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "92b414a2-21ad-46e5-b811-69d6fb0ee119", "mp_id": "mp-18817", "action_prompt": "Move the atom at index 5 towards the atom at index 11 by 1.4920 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.3513 0.6487 0.7500 1.0000\n Se Se2 1.0000 0.6487 0.3513 0.2500 1.0000\n O O1 1.0000 0.2278 0.2752 0.7500 1.0000\n O O2 1.0000 0.7628 0.4597 0.1280 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 0.2449 0.7551 0.9707 1.0000\n O O6 1.0000 0.7551 0.2449 0.4707 1.0000\n O O7 1.0000 0.2449 0.7551 0.5293 1.0000\n O O8 1.0000 0.7551 0.2449 0.0293 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1d31a457-fb47-473c-afc9-38a5bf8b8e98", "mp_id": "mp-18833", "action_prompt": "Move the atom at index 9 towards the atom at index 5 by 0.7600 angstrom in the cif file.", "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 0.7968 0.7968 0.7968 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 0.5939 0.5939 0.5939 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 0.6460 0.6460 0.3310 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": "MoveTowardsAtomAction", "problem_id": "232cc5cb-0e11-4e60-bd7c-c813fa2ad6d4", "mp_id": "mp-18848", "action_prompt": "Move the atom at index 3 towards the atom at index 5 by 0.1551 angstrom in the cif file.", "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 0.7500 0.7500 0.7500 1.0000\n Sr Sr2 1.0000 0.2500 0.2500 0.2500 1.0000\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0045 0.0141 0.0141 1.0000\n O O1 1.0000 0.2427 0.7573 0.2427 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 0.7573 0.7573 0.2427 1.0000\n O O5 1.0000 0.7573 0.2427 0.7573 1.0000\n O O6 1.0000 0.2427 0.2427 0.7573 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "acb193f8-4e7b-4cd6-9f8f-f61d1e971609", "mp_id": "mp-18996", "action_prompt": "Move the atom at index 21 towards the atom at index 12 by 0.9330 angstrom in the cif file.", "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 0.4439 0.3150 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 0.9270 0.4255 1.0000\n V V5 1.0000 0.0538 0.5561 0.6850 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 0.8484 0.1192 0.3749 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": "MoveTowardsAtomAction", "problem_id": "68d14a9d-ea24-4ddf-b728-f91ea138385c", "mp_id": "mp-19070", "action_prompt": "Move the atom at index 9 towards the atom at index 6 by 1.9242 angstrom in the cif file.", "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 0.0958 0.5958 0.1915 1.0000\n O O4 1.0000 0.5958 0.0958 0.1915 1.0000\n O O5 1.0000 0.5264 0.8749 0.7498 1.0000\n O O6 1.0000 0.0000 0.0000 0.0000 1.0000\n O O7 1.0000 0.1926 0.1926 0.3852 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d658f441-b85f-48fa-9f55-a6e095c69138", "mp_id": "mp-19087", "action_prompt": "Move the atom at index 6 towards the atom at index 5 by 0.3506 angstrom in the cif file.", "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 0.5008 0.5005 0.4994 1.0000\n Na Na2 1.0000 0.8261 0.4999 0.1740 1.0000\n Na Na3 1.0000 0.1731 0.4995 0.8268 1.0000\n Co Co1 1.0000 0.6651 0.0002 0.3331 1.0000\n Co Co2 1.0000 0.3338 0.9999 0.6664 1.0000\n Sb Sb1 1.0000 0.9995 0.9999 0.9993 1.0000\n O O1 1.0000 0.7751 0.2687 0.7737 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": "MoveTowardsAtomAction", "problem_id": "b5b8b575-6f28-40d8-8f11-4b5ba0b8b526", "mp_id": "mp-19123", "action_prompt": "Move the atom at index 15 towards the atom at index 9 by 1.3151 angstrom in the cif file.", "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 0.2012 0.7988 0.8292 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 0.1145 0.4064 0.2177 1.0000\n O O2 1.0000 0.8855 0.5936 0.7177 1.0000\n O O3 1.0000 0.3654 0.6346 0.9088 1.0000\n O O4 1.0000 0.6346 0.3654 0.4088 1.0000\n O O5 1.0000 0.5936 0.8855 0.2177 1.0000\n O O6 1.0000 0.4064 0.1145 0.7177 1.0000\n O O7 1.0000 0.8370 0.1630 0.5771 1.0000\n O O8 1.0000 0.2863 0.7955 0.1865 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cc8232bc-3790-4f73-88c4-ad515196027f", "mp_id": "mp-19162", "action_prompt": "Move the atom at index 5 towards the atom at index 4 by 1.8937 angstrom in the cif file.", "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 0.7923 0.7199 0.4277 1.0000\n O O2 1.0000 0.6179 0.7494 0.4867 1.0000\n O O3 1.0000 0.7199 0.7923 0.9277 1.0000\n O O4 1.0000 0.7923 0.3646 0.0723 1.0000\n O O5 1.0000 0.6354 0.2077 0.4277 1.0000\n O O6 1.0000 0.2077 0.2801 0.5723 1.0000\n O O7 1.0000 0.2077 0.6354 0.9277 1.0000\n O O8 1.0000 0.2801 0.2077 0.0723 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1b7e04ac-6ef6-45a7-acc6-66576810c46d", "mp_id": "mp-19426", "action_prompt": "Move the atom at index 3 towards the atom at index 6 by 0.3421 angstrom in the cif file.", "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 0.6101 0.8260 0.6947 1.0000\n O O1 1.0000 0.5571 0.7199 0.9232 1.0000\n O O2 1.0000 0.8661 0.2032 0.9232 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 0.7803 0.6345 0.5772 1.0000\n O O8 1.0000 0.2969 0.9427 0.5773 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b765b8e0-bac4-4f21-b2d9-f17a5513d3e4", "mp_id": "mp-19785", "action_prompt": "Move the atom at index 12 towards the atom at index 13 by 0.5626 angstrom in the cif file.", "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 0.8076 0.0605 1.0000\n O O4 1.0000 0.3109 0.6924 0.9395 1.0000\n O O5 1.0000 0.4093 0.7150 0.5367 1.0000\n O O6 1.0000 0.8109 0.8076 0.4395 1.0000\n O O7 1.0000 0.1891 0.1924 0.9395 1.0000\n O O8 1.0000 0.6891 0.3076 0.0605 1.0000\n O O9 1.0000 0.1190 0.4561 0.2500 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 0.5439 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "600ed0ca-5fdc-424e-a223-cd373c414d16", "mp_id": "mp-1987603", "action_prompt": "Move the atom at index 1 towards the atom at index 6 by 1.3961 angstrom in the cif file.", "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 0.7397 0.2603 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 0.8814 0.1186 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 0.3814 0.6186 0.7500 1.0000\n U U9 1.0000 0.0051 0.4950 0.7646 1.0000\n U U10 1.0000 0.5050 0.9950 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 0.7567 0.7433 0.7381 1.0000\n U U14 1.0000 0.2567 0.2433 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": "MoveTowardsAtomAction", "problem_id": "9d6b9183-a69b-4872-aaab-33818b91f26d", "mp_id": "mp-19903", "action_prompt": "Move the atom at index 7 towards the atom at index 11 by 1.9766 angstrom in the cif file.", "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 0.2229 0.3236 0.0406 1.0000\n O O3 1.0000 0.4079 0.6837 0.3054 1.0000\n O O4 1.0000 0.3477 0.2439 0.6716 1.0000\n O O5 1.0000 0.6601 0.2585 0.2355 1.0000\n O O6 1.0000 0.3020 0.7512 0.7051 1.0000\n O O7 1.0000 0.2488 0.6980 0.2949 1.0000\n O O8 1.0000 0.7415 0.3399 0.7645 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "70ba04ae-10f8-450e-8501-3a538dce8aba", "mp_id": "mp-19931", "action_prompt": "Move the atom at index 10 towards the atom at index 4 by 1.3556 angstrom in the cif file.", "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 0.3989 0.8445 0.8317 1.0000\n F F4 1.0000 0.8178 0.4814 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 0.1825 0.3374 0.2969 1.0000\n F F8 1.0000 0.8175 0.1144 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 0.1335 0.3247 0.6306 1.0000\n F F12 1.0000 0.8665 0.4971 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": "MoveTowardsAtomAction", "problem_id": "bcbed347-abe3-4408-90bc-a441cbb27dda", "mp_id": "mp-20276", "action_prompt": "Move the atom at index 7 towards the atom at index 12 by 1.7759 angstrom in the cif file.", "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 0.0003 0.0007 0.6248 1.0000\n U U2 1.0000 0.9994 0.6243 0.9994 1.0000\n U U3 1.0000 0.6246 0.9995 1.0000 1.0000\n U U4 1.0000 0.3757 0.3752 0.3747 1.0000\n F F1 1.0000 0.7731 0.9978 0.7728 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 0.1344 0.6526 0.6527 1.0000\n F F5 1.0000 0.6504 0.6504 0.4142 1.0000\n F F6 1.0000 0.3499 0.7638 0.9999 1.0000\n F F7 1.0000 0.7640 0.3499 0.0001 1.0000\n F F8 1.0000 0.9984 0.7639 0.3499 1.0000\n F F9 1.0000 0.5842 0.2347 0.2361 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 0.4143 0.6491 0.6507 1.0000\n F F15 1.0000 0.6519 0.4157 0.6506 1.0000\n F F16 1.0000 0.2359 0.2359 0.5862 1.0000\n F F17 1.0000 0.2269 0.2271 0.9997 1.0000\n F F18 1.0000 0.7730 0.7730 0.0002 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "16a57e23-fcdd-4aa5-960e-a249d06317eb", "mp_id": "mp-2030372", "action_prompt": "Move the atom at index 6 towards the atom at index 12 by 1.3377 angstrom in the cif file.", "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 0.3391 0.6631 0.2153 1.0000\n La La2 1.0000 0.6731 0.3281 0.7144 1.0000\n H H1 1.0000 0.8686 0.7157 0.1677 1.0000\n H H2 1.0000 0.8652 0.1276 0.2237 1.0000\n H H3 1.0000 0.2810 0.1387 0.2333 1.0000\n H H4 1.0000 0.1431 0.2747 0.7501 1.0000\n H H5 1.0000 0.3784 0.9351 0.7151 1.0000\n H H6 1.0000 0.7311 0.8524 0.6850 1.0000\n O O1 1.0000 0.9243 0.6059 0.2202 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 0.0884 0.3868 0.7147 1.0000\n O O5 1.0000 0.3141 0.9150 0.7087 1.0000\n O O6 1.0000 0.6179 0.6877 0.7286 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "089c90c2-cd6b-4f5b-9e70-695269b47b1b", "mp_id": "mp-20460", "action_prompt": "Move the atom at index 1 towards the atom at index 18 by 1.7384 angstrom in the cif file.", "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 0.9112 0.6172 0.2047 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 0.3173 0.5739 1.0000\n O O3 1.0000 0.6393 0.6827 0.0739 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 0.6827 0.4261 1.0000\n O O7 1.0000 0.3607 0.3173 0.9261 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 0.4295 0.7500 1.0000\n O O11 1.0000 0.6747 0.9295 0.7500 1.0000\n O O12 1.0000 0.1747 0.5705 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "490e1014-fd26-493c-b337-f8099b2984a3", "mp_id": "mp-20499", "action_prompt": "Move the atom at index 3 towards the atom at index 11 by 1.3390 angstrom in the cif file.", "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 0.1250 0.1250 0.1250 1.0000\n Sc Sc2 1.0000 0.6250 0.1250 0.1250 1.0000\n Sc Sc3 1.0000 0.1250 0.1250 0.6250 1.0000\n Sc Sc4 1.0000 0.1657 0.6682 0.2532 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "eae0b151-fb3e-4cb4-be66-6646d2983bda", "mp_id": "mp-2053129", "action_prompt": "Move the atom at index 10 towards the atom at index 4 by 1.1344 angstrom in the cif file.", "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 0.2500 0.2333 0.8540 1.0000\n Er Er2 1.0000 0.2500 0.2667 0.3540 1.0000\n Er Er3 1.0000 0.7500 0.7667 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 0.7500 0.2843 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 0.6000 0.3692 1.0000\n S S4 1.0000 0.7500 0.7367 0.8128 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e3f9234e-1a35-4beb-b0f6-90b7b42a8213", "mp_id": "mp-20633", "action_prompt": "Move the atom at index 1 towards the atom at index 6 by 1.9862 angstrom in the cif file.", "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 0.7500 0.8213 1.0000\n Pb Pb2 1.0000 0.1176 0.5920 0.6367 1.0000\n Pb Pb3 1.0000 0.5000 0.2500 0.1787 1.0000\n Pb Pb4 1.0000 0.0000 0.7500 0.3213 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": "MoveTowardsAtomAction", "problem_id": "f6a4cfa2-98ce-41ab-9704-c724f0c90720", "mp_id": "mp-21208", "action_prompt": "Move the atom at index 6 towards the atom at index 0 by 2.7758 angstrom in the cif file.", "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 0.6667 0.3333 0.3394 1.0000\n Rh Rh2 1.0000 0.3333 0.6667 0.6606 1.0000\n Rh Rh3 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.6662 0.9642 0.8218 1.0000\n F F2 1.0000 0.0358 0.7019 0.8218 1.0000\n F F3 1.0000 0.2981 0.3338 0.8218 1.0000\n F F4 1.0000 0.6718 0.2129 0.2790 1.0000\n F F5 1.0000 0.3469 0.0000 0.5000 1.0000\n F F6 1.0000 0.0000 0.3469 0.5000 1.0000\n F F7 1.0000 0.9642 0.6662 0.1782 1.0000\n F F8 1.0000 0.3338 0.2981 0.1782 1.0000\n F F9 1.0000 0.7019 0.0358 0.1782 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bf776a77-03d1-49a3-a3c5-c55db080473b", "mp_id": "mp-21493", "action_prompt": "Move the atom at index 6 towards the atom at index 10 by 2.3818 angstrom in the cif file.", "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 0.0000 0.0000 0.6911 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 0.5000 0.5000 0.6910 1.0000\n Ga Ga4 1.0000 0.5000 0.5000 0.3090 1.0000\n Ga Ga5 1.0000 0.0000 0.3797 0.6657 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 0.5000 0.0000 0.1233 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d01d9f70-2ef0-41e8-a44e-6d5ae2f641ad", "mp_id": "mp-21658", "action_prompt": "Move the atom at index 14 towards the atom at index 19 by 0.1556 angstrom in the cif file.", "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 0.7500 0.7794 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 0.9074 0.1036 1.0000\n Sm Sm14 1.0000 0.4357 0.5926 0.1036 1.0000\n Sm Sm15 1.0000 0.3945 0.5796 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 0.1307 0.7500 1.0000\n Ga Ga2 1.0000 0.3693 0.6307 0.7500 1.0000\n Ga Ga3 1.0000 0.1307 0.8693 0.7500 1.0000\n Ga Ga4 1.0000 0.8693 0.3693 0.7500 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 0.7500 0.9937 1.0000\n Ga Ga10 1.0000 0.2500 0.2500 0.5063 1.0000\n Ga Ga11 1.0000 0.2500 0.2500 0.0063 1.0000\n Ga Ga12 1.0000 0.7500 0.7500 0.4937 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f0103285-dde2-4c5d-a05e-29b9e0ca1229", "mp_id": "mp-21799", "action_prompt": "Move the atom at index 42 towards the atom at index 8 by 0.3321 angstrom in the cif file.", "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 0.2500 0.6911 0.4551 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 0.2500 0.3444 0.2607 1.0000\n Ta Ta25 1.0000 0.2500 0.4157 0.4631 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 0.2500 0.6215 0.2246 1.0000\n Ta Ta29 1.0000 0.2500 0.6584 0.6381 1.0000\n Ta Ta30 1.0000 0.7500 0.3416 0.3619 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 0.7500 0.7842 0.3754 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 0.7295 0.1056 0.5641 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 0.2500 0.7448 0.3021 1.0000\n P P13 1.0000 0.2500 0.4979 0.7211 1.0000\n P P14 1.0000 0.7500 0.5021 0.2789 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 0.7500 0.5503 0.4221 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": "MoveTowardsAtomAction", "problem_id": "2ef537b1-eb4f-43d9-9d5f-b93f93f31351", "mp_id": "mp-22042", "action_prompt": "Move the atom at index 31 towards the atom at index 15 by 2.4949 angstrom in the cif file.", "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 0.0367 0.6640 1.0000\n Co Co3 1.0000 0.4301 0.0367 0.6640 1.0000\n Co Co4 1.0000 0.9301 0.9633 0.3361 1.0000\n P P1 1.0000 0.2500 0.4575 0.8554 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 0.4664 0.3691 0.7688 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a26642bc-5447-42ac-95d1-c6f30c201d56", "mp_id": "mp-2206289", "action_prompt": "Move the atom at index 18 towards the atom at index 44 by 1.1245 angstrom in the cif file.", "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 0.3145 0.6576 0.9261 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 0.0006 0.0008 0.8604 1.0000\n O O11 1.0000 0.0006 0.0008 0.6396 1.0000\n O O12 1.0000 0.6672 0.3340 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 0.5018 0.4997 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 0.9982 0.4996 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 0.1574 0.8439 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 0.6871 0.8439 0.9510 1.0000\n O O34 1.0000 0.6871 0.8439 0.5490 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b8a2796b-a274-4c3d-8098-c1f6760a5972", "mp_id": "mp-22076", "action_prompt": "Move the atom at index 21 towards the atom at index 14 by 2.0758 angstrom in the cif file.", "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 0.6877 0.7500 0.5000 1.0000\n Na Na2 1.0000 0.3123 0.2500 0.5000 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 0.1763 0.7605 0.7644 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 0.8237 0.2605 0.7644 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 0.8752 0.5774 0.8749 1.0000\n O O5 1.0000 0.0906 0.4486 0.6710 1.0000\n O O6 1.0000 0.0906 0.0514 0.3290 1.0000\n O O7 1.0000 0.9094 0.5514 0.3290 1.0000\n O O8 1.0000 0.9094 0.9486 0.6710 1.0000\n O O9 1.0000 0.3751 0.5915 0.8925 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 0.6249 0.0915 0.8925 1.0000\n O O13 1.0000 0.6233 0.3785 0.6459 1.0000\n O O14 1.0000 0.8388 0.4453 0.3352 1.0000\n O O15 1.0000 0.3767 0.6215 0.3541 1.0000\n O O16 1.0000 0.3767 0.8785 0.6459 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "21ce8873-eded-48fd-8f85-c44c94f7e2ac", "mp_id": "mp-2215910", "action_prompt": "Move the atom at index 12 towards the atom at index 14 by 2.1755 angstrom in the cif file.", "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 0.1250 0.1250 0.1250 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 0.3081 0.3081 0.2375 1.0000\n Fe Fe3 1.0000 0.6250 0.6250 0.1250 1.0000\n Fe Fe4 1.0000 0.6250 0.6250 0.6250 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 0.8522 0.7400 0.8555 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": "MoveTowardsAtomAction", "problem_id": "4f08af34-0586-47b6-93e8-ed92e6a81bfa", "mp_id": "mp-2217621", "action_prompt": "Move the atom at index 10 towards the atom at index 5 by 1.8916 angstrom in the cif file.", "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 0.0000 0.0000 0.2500 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 0.5982 0.1650 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f243d24e-66be-4b11-911f-dcb83c5ff489", "mp_id": "mp-2217707", "action_prompt": "Move the atom at index 8 towards the atom at index 7 by 0.6310 angstrom in the cif file.", "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 0.7645 0.2645 0.2066 1.0000\n O O2 1.0000 0.7513 0.2560 0.7367 1.0000\n O O3 1.0000 0.7645 0.7645 0.2066 1.0000\n O O4 1.0000 0.3512 0.7537 0.6375 1.0000\n O O5 1.0000 0.2645 0.7645 0.2066 1.0000\n O O6 1.0000 0.2560 0.2560 0.7367 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fb867c67-1e1a-4cac-b00b-45d876c153da", "mp_id": "mp-2217878", "action_prompt": "Move the atom at index 7 towards the atom at index 3 by 0.9285 angstrom in the cif file.", "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 2e-06 0.0000 1e-06 1.0000\n Mn Mn1 1.0000 0.6246 0.3782 0.8698 1.0000\n Mn Mn2 1.0000 0.3754 0.6218 0.1302 1.0000\n Al Al1 1.0000 0.8237 0.1757 0.4722 1.0000\n Al Al2 1.0000 0.1763 0.8243 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 0.3101 0.3742 0.6824 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": "MoveTowardsAtomAction", "problem_id": "73e1829a-c4a8-42de-b1f2-40c1400d0cad", "mp_id": "mp-2218067", "action_prompt": "Move the atom at index 4 towards the atom at index 10 by 1.2992 angstrom in the cif file.", "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 0.5000 0.6034 0.2500 1.0000\n Cu Cu1 1.0000 0.0000 0.4971 0.5347 1.0000\n Cu Cu2 1.0000 0.0000 0.4971 0.9653 1.0000\n Ge Ge1 1.0000 0.5000 0.0971 0.2500 1.0000\n Ge Ge2 1.0000 0.5000 0.7628 0.8740 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 0.5000 0.7116 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": "MoveTowardsAtomAction", "problem_id": "ffe98efd-1df8-4661-9d40-aa247cc1b72e", "mp_id": "mp-2218172", "action_prompt": "Move the atom at index 3 towards the atom at index 4 by 1.9009 angstrom in the cif file.", "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 0.5000 0.0000 0.5000 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 0.6547 0.7185 0.5176 1.0000\n O O1 1.0000 0.6509 0.7238 0.5259 1.0000\n O O2 1.0000 0.1752 0.7623 0.3058 1.0000\n O O3 1.0000 0.2637 0.7346 0.7922 1.0000\n O O4 1.0000 0.3048 0.2447 0.9340 1.0000\n O O5 1.0000 0.3491 0.2762 0.4741 1.0000\n O O6 1.0000 0.8248 0.2377 0.6942 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": "MoveTowardsAtomAction", "problem_id": "3f09e606-04e3-49b3-adf2-dcc32fe5d89f", "mp_id": "mp-2218202", "action_prompt": "Move the atom at index 4 towards the atom at index 1 by 1.3180 angstrom in the cif file.", "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 0.4462 0.0942 0.7500 1.0000\n V V1 1.0000 0.0346 0.8401 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 0.1974 0.6039 0.4161 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 0.8616 0.7580 0.2500 1.0000\n F F1 1.0000 0.1561 0.2332 0.7500 1.0000\n F F2 1.0000 0.2734 0.9819 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": "MoveTowardsAtomAction", "problem_id": "08a0a478-f158-4dee-9604-902f0b3966ae", "mp_id": "mp-2218885", "action_prompt": "Move the atom at index 0 towards the atom at index 12 by 2.0843 angstrom in the cif file.", "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 0.2563 0.6914 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 0.3502 0.3499 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": "MoveTowardsAtomAction", "problem_id": "ed69222e-783a-42cb-9adf-fb433774a87d", "mp_id": "mp-2218969", "action_prompt": "Move the atom at index 0 towards the atom at index 7 by 2.1939 angstrom in the cif file.", "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 0.3986 0.8274 0.5515 1.0000\n Eu Eu2 1.0000 0.8759 0.1241 0.7500 1.0000\n Mg Mg1 1.0000 0.8643 0.1357 0.2500 1.0000\n V V1 1.0000 0.3768 0.6232 0.7500 1.0000\n V V2 1.0000 0.6063 0.3937 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 0.8022 0.3527 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 0.2533 0.2127 0.0891 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8e5a4cfe-b1e0-4907-8a29-5a43d0d3c349", "mp_id": "mp-2219052", "action_prompt": "Move the atom at index 5 towards the atom at index 3 by 2.9788 angstrom in the cif file.", "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 0.9177 0.3735 0.5056 1.0000\n Mn Mn1 1.0000 0.9016 0.8719 0.4902 1.0000\n V V1 1.0000 0.0801 0.1074 0.0095 1.0000\n V V2 1.0000 0.4145 0.6413 0.4985 1.0000\n V V3 1.0000 0.5821 0.3769 0.9991 1.0000\n O O1 1.0000 0.6399 0.4421 0.4358 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 0.5155 0.5788 0.8183 1.0000\n O O5 1.0000 0.6080 0.4450 0.3363 1.0000\n O O6 1.0000 0.5455 0.8472 0.4278 1.0000\n O O7 1.0000 0.8833 0.3031 0.8616 1.0000\n O O8 1.0000 0.0103 0.9066 0.8493 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "973f2492-3f05-43e8-add8-09e3829ad6fe", "mp_id": "mp-2219166", "action_prompt": "Move the atom at index 12 towards the atom at index 11 by 0.8701 angstrom in the cif file.", "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 0.2581 0.2556 0.7826 1.0000\n O O2 1.0000 0.7176 0.2309 0.7965 1.0000\n O O3 1.0000 0.2556 0.7339 0.7885 1.0000\n O O4 1.0000 0.7138 0.7268 0.8128 1.0000\n O O5 1.0000 0.2862 0.2732 0.1872 1.0000\n O O6 1.0000 0.7444 0.2661 0.2115 1.0000\n O O7 1.0000 0.2824 0.7691 0.2035 1.0000\n O O8 1.0000 0.5933 0.7524 0.2130 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "eb306518-0ace-4c63-9b64-356993c0da70", "mp_id": "mp-2219262", "action_prompt": "Move the atom at index 10 towards the atom at index 6 by 1.2956 angstrom in the cif file.", "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 0.6667 0.3334 0.6576 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 0.5025 0.4975 0.2601 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": "MoveTowardsAtomAction", "problem_id": "0aa3e420-fe1f-4dfd-8f69-8456e9e68a9e", "mp_id": "mp-2219466", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 2.0522 angstrom in the cif file.", "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 0.1539 0.7283 0.5805 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 0.8081 0.4429 0.1348 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 0.7822 0.7188 0.4367 1.0000\n O O8 1.0000 0.3865 0.8178 0.5932 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b1aabffa-3c65-4f2a-8b14-097fada568d5", "mp_id": "mp-2222780", "action_prompt": "Move the atom at index 8 towards the atom at index 4 by 0.6865 angstrom in the cif file.", "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 0.8369 0.4448 0.0637 1.0000\n O O2 1.0000 0.4448 0.0637 0.8369 1.0000\n O O3 1.0000 0.0637 0.8369 0.4448 1.0000\n O O4 1.0000 0.1635 0.5248 0.8761 1.0000\n O O5 1.0000 0.9363 0.1631 0.5552 1.0000\n O O6 1.0000 0.5552 0.9363 0.1631 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a113d079-88d7-4d72-bb27-3c564d7450fc", "mp_id": "mp-2223884", "action_prompt": "Move the atom at index 9 towards the atom at index 4 by 2.8827 angstrom in the cif file.", "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 0.3334 0.6664 0.3798 1.0000\n S S2 1.0000 0.7254 0.2745 0.3460 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6d3d78c3-3dc8-4108-aaa6-0d82ac287e40", "mp_id": "mp-2224443", "action_prompt": "Move the atom at index 0 towards the atom at index 14 by 2.9416 angstrom in the cif file.", "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 0.0416 0.8067 0.6884 1.0000\n V V1 1.0000 0.7134 0.5361 0.2348 1.0000\n V V2 1.0000 0.4995 0.9752 0.5151 1.0000\n V V3 1.0000 0.2960 0.4846 0.7496 1.0000\n V V4 1.0000 0.0404 0.0087 0.0025 1.0000\n O O1 1.0000 0.9586 0.2289 0.1402 1.0000\n O O2 1.0000 0.4926 0.7648 0.3763 1.0000\n O O3 1.0000 0.4138 0.7618 0.0627 1.0000\n O O4 1.0000 0.4296 0.7069 0.6744 1.0000\n O O5 1.0000 0.4658 0.2054 0.6301 1.0000\n F F1 1.0000 0.9500 0.7316 0.5526 1.0000\n F F2 1.0000 0.9565 0.7402 0.1947 1.0000\n F F3 1.0000 0.5989 0.2127 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 0.0603 0.2262 0.4325 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5e6f2703-1829-48da-98ef-f1e16bdfd339", "mp_id": "mp-2224447", "action_prompt": "Move the atom at index 3 towards the atom at index 1 by 0.4572 angstrom in the cif file.", "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 0.5793 0.8440 0.3725 1.0000\n O O1 1.0000 0.1646 0.9902 0.3274 1.0000\n F F1 1.0000 0.0618 0.7050 0.9003 1.0000\n F F2 1.0000 0.2805 0.4185 0.4571 1.0000\n F F3 1.0000 0.2059 0.1856 0.8819 1.0000\n F F4 1.0000 0.4710 0.8623 0.6545 1.0000\n F F5 1.0000 0.4307 0.6854 0.1481 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 0.9547 0.2961 0.1071 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b47265cc-3317-48fb-9c68-5cb91f595816", "mp_id": "mp-22248", "action_prompt": "Move the atom at index 4 towards the atom at index 3 by 0.9699 angstrom in the cif file.", "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 0.7884 0.2116 0.7500 1.0000\n Eu Eu2 1.0000 0.2116 0.7884 0.2500 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 0.3095 0.3388 0.6289 1.0000\n B B4 1.0000 0.7975 0.6645 0.9091 1.0000\n B B5 1.0000 0.6645 0.7975 0.4091 1.0000\n B B6 1.0000 0.2025 0.3355 0.0909 1.0000\n O O1 1.0000 0.7761 0.0164 0.2082 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 0.4215 0.7796 0.5063 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": "MoveTowardsAtomAction", "problem_id": "fdf4d5d4-f36d-4fa1-9e31-e27fbb6b97b7", "mp_id": "mp-2224811", "action_prompt": "Move the atom at index 1 towards the atom at index 7 by 0.3952 angstrom in the cif file.", "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 0.3710 0.1222 0.7599 1.0000\n Sm Sm2 1.0000 0.6485 0.8187 0.2739 1.0000\n Mg Mg1 1.0000 0.6764 0.4290 0.1479 1.0000\n Bi Bi1 1.0000 0.0766 0.3288 0.3475 1.0000\n Bi Bi2 1.0000 0.9118 0.6631 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 0.2190 0.4545 0.5683 1.0000\n O O7 1.0000 0.7140 0.9819 0.5678 1.0000\n O O8 1.0000 0.4158 0.6479 0.1066 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "99eba8ef-f499-4e2d-9997-0061292a5054", "mp_id": "mp-2224860", "action_prompt": "Move the atom at index 11 towards the atom at index 21 by 1.8324 angstrom in the cif file.", "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 0.6494 0.3402 0.8191 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 0.6937 0.9859 0.8199 1.0000\n P P2 1.0000 0.7051 0.3109 0.4326 1.0000\n P P3 1.0000 0.8146 0.6975 0.9561 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 0.0268 0.2068 0.6611 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 0.9740 0.1774 0.8090 1.0000\n O O1 1.0000 0.6420 0.6944 0.3588 1.0000\n O O2 1.0000 0.9630 0.7052 0.8576 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 0.0477 0.2039 0.6480 1.0000\n O O6 1.0000 0.0881 0.3710 0.1435 1.0000\n O O7 1.0000 0.0934 0.1266 0.9248 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 0.1380 0.5347 0.7281 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 0.9050 0.0878 0.1785 1.0000\n O O28 1.0000 0.6527 0.9612 0.2432 1.0000\n O O29 1.0000 0.6581 0.3431 0.5895 1.0000\n O O30 1.0000 0.6935 0.5909 0.8808 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 0.8604 0.0343 0.7601 1.0000\n O O36 1.0000 0.6204 0.1214 0.8956 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "320faae4-39f1-4ff2-88f3-f21f3e8aacf6", "mp_id": "mp-2225000", "action_prompt": "Move the atom at index 11 towards the atom at index 0 by 0.3859 angstrom in the cif file.", "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 0.7841 0.7840 0.2098 1.0000\n Fe Fe1 1.0000 0.0807 0.0807 0.9031 1.0000\n Fe Fe2 1.0000 0.1165 0.6415 0.6176 1.0000\n Fe Fe3 1.0000 0.6415 0.1165 0.6176 1.0000\n Fe Fe4 1.0000 0.5697 0.5697 0.1513 1.0000\n Fe Fe5 1.0000 0.5720 0.5720 0.6987 1.0000\n Cu Cu1 1.0000 0.2254 0.2254 0.2759 1.0000\n O O1 1.0000 0.3547 0.3547 0.4380 1.0000\n O O2 1.0000 0.3628 0.3629 0.8716 1.0000\n O O3 1.0000 0.3992 0.8173 0.4040 1.0000\n O O4 1.0000 0.8173 0.3992 0.4040 1.0000\n O O5 1.0000 0.4793 0.8489 0.7758 1.0000\n O O6 1.0000 0.8567 0.4422 0.8449 1.0000\n O O7 1.0000 0.8991 0.8991 0.3660 1.0000\n O O8 1.0000 0.8988 0.8988 0.8318 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "686c6380-9a64-4296-a872-5ada3b7e6355", "mp_id": "mp-2228328", "action_prompt": "Move the atom at index 9 towards the atom at index 18 by 2.7719 angstrom in the cif file.", "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 0.0443 0.0311 0.0105 1.0000\n Mn Mn2 1.0000 0.3427 0.1551 0.5104 1.0000\n Mn Mn3 1.0000 0.0250 0.4971 0.5107 1.0000\n Mn Mn4 1.0000 0.6403 0.3031 0.0113 1.0000\n Mn Mn5 1.0000 0.3282 0.6810 0.0107 1.0000\n Mn Mn6 1.0000 0.6280 0.8315 0.5117 1.0000\n O O1 1.0000 0.1573 0.0588 0.5103 1.0000\n O O2 1.0000 0.0292 0.3213 0.0107 1.0000\n O O3 1.0000 0.9042 0.9615 0.5075 1.0000\n O O4 1.0000 0.6324 0.0125 0.0116 1.0000\n O O5 1.0000 0.5232 0.2854 0.5110 1.0000\n O O6 1.0000 0.2110 0.6274 0.5106 1.0000\n O O7 1.0000 0.4445 0.7077 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 0.3264 0.3539 0.0105 1.0000\n F F2 1.0000 0.9037 0.9639 0.5114 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "75fe4051-0e63-4ed7-b3b1-79d6fadac0a4", "mp_id": "mp-2228374", "action_prompt": "Move the atom at index 0 towards the atom at index 1 by 0.4510 angstrom in the cif file.", "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 0.6066 0.1177 0.2261 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 0.9557 0.4759 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 0.6056 0.5589 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 0.8437 0.3693 0.0903 1.0000\n O O6 1.0000 0.2463 0.2437 0.9639 1.0000\n O O7 1.0000 0.0464 0.1472 0.3357 1.0000\n O O8 1.0000 0.7592 0.8011 0.9653 1.0000\n O O9 1.0000 0.0992 0.8090 0.4897 1.0000\n O O10 1.0000 0.2736 0.7610 0.9925 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ac488f1f-0dc2-4b31-abf4-4fb579f6e960", "mp_id": "mp-2228437", "action_prompt": "Move the atom at index 4 towards the atom at index 5 by 1.8970 angstrom in the cif file.", "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 0.0000 0.5000 0.5000 1.0000\n Ti Ti1 1.0000 0.6431 0.2133 0.5005 1.0000\n Ti Ti2 1.0000 0.3569 0.7867 0.4995 1.0000\n Ti Ti3 1.0000 0.6587 0.8667 0.8159 1.0000\n Ti Ti4 1.0000 0.2409 0.3611 0.1570 1.0000\n Bi Bi1 1.0000 0.1128 0.6520 0.1224 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 0.3549 0.9453 0.3450 1.0000\n O O5 1.0000 0.4823 0.3977 0.6376 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 0.8523 0.7298 0.5656 1.0000\n O O11 1.0000 0.5000 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7ba55c36-b49f-4e45-a5e1-efb71e8dd3b3", "mp_id": "mp-2228500", "action_prompt": "Move the atom at index 10 towards the atom at index 0 by 2.9872 angstrom in the cif file.", "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 0.7831 0.2240 0.7831 1.0000\n O O2 1.0000 0.2219 0.2395 0.7222 1.0000\n O O3 1.0000 0.2224 0.7606 0.2224 1.0000\n O O4 1.0000 0.7222 0.2395 0.2219 1.0000\n O O5 1.0000 0.4573 0.4593 0.4573 1.0000\n O O6 1.0000 0.7342 0.7159 0.7342 1.0000\n O O7 1.0000 0.7820 0.7646 0.2542 1.0000\n O O8 1.0000 0.2542 0.7646 0.7820 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c12b3d82-f340-44f7-ac8b-1ff668b27350", "mp_id": "mp-2228706", "action_prompt": "Move the atom at index 11 towards the atom at index 4 by 1.2012 angstrom in the cif file.", "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 0.3792 0.3481 0.6598 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 0.8416 0.2898 0.1555 1.0000\n Mg Mg1 1.0000 0.3981 0.1481 0.2500 1.0000\n Mo Mo1 1.0000 0.8953 0.1453 0.7500 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 0.7802 0.7593 0.5922 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": "MoveTowardsAtomAction", "problem_id": "b2c9fbd1-c0a2-4c3a-8393-ae2b779f1aab", "mp_id": "mp-2228915", "action_prompt": "Move the atom at index 8 towards the atom at index 16 by 2.9035 angstrom in the cif file.", "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 0.0792 0.0648 0.7592 1.0000\n V V1 1.0000 0.2040 0.5827 0.7662 1.0000\n V V2 1.0000 0.3868 0.7786 0.2612 1.0000\n V V3 1.0000 0.6092 0.1923 0.7642 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 0.0402 0.8080 0.6175 1.0000\n O O2 1.0000 0.0737 0.3613 0.7681 1.0000\n O O3 1.0000 0.5626 0.7617 0.1927 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 0.3595 0.6259 0.0574 1.0000\n O O7 1.0000 0.6326 0.3573 0.9611 1.0000\n O O8 1.0000 0.6233 0.8982 0.2880 1.0000\n O O9 1.0000 0.6256 0.3316 0.4645 1.0000\n O O10 1.0000 0.8046 0.0228 0.8894 1.0000\n O O11 1.0000 0.8947 0.6062 0.2306 1.0000\n O O12 1.0000 0.9562 0.1832 0.3593 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6cc2e62e-7ea7-423f-93fc-b897ba5c62a4", "mp_id": "mp-2228929", "action_prompt": "Move the atom at index 3 towards the atom at index 6 by 1.6293 angstrom in the cif file.", "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 0.3115 0.7851 0.8468 1.0000\n Ni Ni1 1.0000 0.7616 0.1214 0.7822 1.0000\n Ni Ni2 1.0000 0.1890 0.4130 0.1926 1.0000\n Ni Ni3 1.0000 0.3831 0.8141 0.3931 1.0000\n Ni Ni4 1.0000 0.5745 0.2093 0.6144 1.0000\n Ni Ni5 1.0000 0.7876 0.6097 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": "MoveTowardsAtomAction", "problem_id": "a06a11ab-ea86-4675-b24e-22ab5f95226f", "mp_id": "mp-2229660", "action_prompt": "Move the atom at index 1 towards the atom at index 5 by 2.3506 angstrom in the cif file.", "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 0.5423 0.8321 0.0000 1.0000\n Na Na2 1.0000 0.1964 0.5702 0.2195 1.0000\n Na Na3 1.0000 0.4871 0.3196 0.7376 1.0000\n Na Na4 1.0000 0.0375 0.7072 0.8039 1.0000\n Na Na5 1.0000 0.9794 0.0795 0.5000 1.0000\n Na Na6 1.0000 0.0375 0.7072 0.1961 1.0000\n Mg Mg1 1.0000 0.8915 0.5386 0.5000 1.0000\n Mo Mo1 1.0000 0.4776 0.8056 0.5000 1.0000\n Mo Mo2 1.0000 0.9925 0.2056 0.0000 1.0000\n N N1 1.0000 0.6947 0.1681 0.0000 1.0000\n N N2 1.0000 0.1571 0.7529 0.5000 1.0000\n O O1 1.0000 0.6660 0.6414 0.6955 1.0000\n O O2 1.0000 0.0676 0.3448 0.7764 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 0.1413 0.9504 0.0000 1.0000\n O O6 1.0000 0.5662 0.0993 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "21bce644-40f4-488e-91ab-3eb6347df422", "mp_id": "mp-2230032", "action_prompt": "Move the atom at index 7 towards the atom at index 10 by 2.8048 angstrom in the cif file.", "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 0.3850 0.7313 0.3776 1.0000\n O O2 1.0000 0.3257 0.3255 0.6632 1.0000\n O O3 1.0000 0.6400 0.6412 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 0.1833 0.7911 0.5000 1.0000\n O O9 1.0000 0.7910 0.1843 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": "MoveTowardsAtomAction", "problem_id": "8cc891f9-382f-4a63-9cf8-a758d7c0ca18", "mp_id": "mp-2230094", "action_prompt": "Move the atom at index 7 towards the atom at index 13 by 0.1403 angstrom in the cif file.", "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 0.7407 0.7359 0.2596 1.0000\n O O1 1.0000 0.9841 0.2676 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 0.3155 0.5181 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 0.6006 0.8372 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": "MoveTowardsAtomAction", "problem_id": "8338513f-ddfe-490f-910f-4b717b08a0b3", "mp_id": "mp-2230252", "action_prompt": "Move the atom at index 14 towards the atom at index 9 by 2.0322 angstrom in the cif file.", "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 0.5002 0.5002 0.8827 1.0000\n Sb Sb1 1.0000 0.0001 0.0001 0.0131 1.0000\n Sb Sb2 1.0000 1.0000 0.0000 0.6205 1.0000\n Sb Sb3 1.0000 0.5000 0.5000 0.1749 1.0000\n Sb Sb4 1.0000 0.4999 0.4999 0.4858 1.0000\n O O1 1.0000 0.1713 0.7759 0.8685 1.0000\n O O2 1.0000 0.1972 0.7956 0.1610 1.0000\n O O3 1.0000 0.2213 0.8173 0.4790 1.0000\n O O4 1.0000 0.3045 0.2862 0.0298 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 0.3509 0.7777 0.4372 1.0000\n O O9 1.0000 0.7172 0.6583 0.6340 1.0000\n O O10 1.0000 0.8029 0.2045 0.1610 1.0000\n O O11 1.0000 0.8290 0.2243 0.8685 1.0000\n O O12 1.0000 0.7785 0.1825 0.4790 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "18f0f92c-f9ba-495c-a56b-7743d4ed79b0", "mp_id": "mp-2230521", "action_prompt": "Move the atom at index 13 towards the atom at index 5 by 2.2275 angstrom in the cif file.", "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 0.1705 0.7833 0.4917 1.0000\n O O2 1.0000 0.3084 0.2600 0.9879 1.0000\n O O3 1.0000 0.3364 0.3522 0.3257 1.0000\n O O4 1.0000 0.2975 0.3013 0.6666 1.0000\n O O5 1.0000 0.6737 0.6936 0.0004 1.0000\n O O6 1.0000 0.6741 0.7238 0.6661 1.0000\n O O7 1.0000 0.7049 0.3293 0.4024 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 0.7180 0.7162 0.3403 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": "MoveTowardsAtomAction", "problem_id": "261e528d-f543-4807-bc56-243efb078007", "mp_id": "mp-2230812", "action_prompt": "Move the atom at index 2 towards the atom at index 14 by 0.8780 angstrom in the cif file.", "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 0.5557 0.0691 0.0691 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 0.0518 0.6932 0.0611 1.0000\n O O3 1.0000 0.0422 0.6765 0.6765 1.0000\n O O4 1.0000 0.3230 0.3087 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 0.6783 0.6904 0.0599 1.0000\n O O8 1.0000 0.9122 0.3246 0.3246 1.0000\n O O9 1.0000 0.9571 0.3025 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": "MoveTowardsAtomAction", "problem_id": "2097c58e-2586-4bd6-86f0-5f1650921ccf", "mp_id": "mp-2231004", "action_prompt": "Move the atom at index 17 towards the atom at index 3 by 0.2907 angstrom in the cif file.", "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 0.5034 0.9782 0.5047 1.0000\n Mn Mn1 1.0000 0.8546 0.6887 0.6867 1.0000\n Mn Mn2 1.0000 0.6899 0.3593 0.3347 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 0.4958 0.9857 0.0011 1.0000\n Mn Mn6 1.0000 0.0056 0.0299 0.9745 1.0000\n O O1 1.0000 0.6749 0.0324 0.6436 1.0000\n O O2 1.0000 0.3144 0.3389 0.9708 1.0000\n O O3 1.0000 0.9549 0.2419 0.2064 1.0000\n O O4 1.0000 0.0295 0.8014 0.7862 1.0000\n O O5 1.0000 0.4312 0.3810 0.4402 1.0000\n O O6 1.0000 0.3358 0.9325 0.3673 1.0000\n O O7 1.0000 0.6703 0.6410 0.0252 1.0000\n O O8 1.0000 0.0193 0.3300 0.6729 1.0000\n F F1 1.0000 0.3188 0.8964 0.8581 1.0000\n F F2 1.0000 0.6539 0.6051 0.5519 1.0000\n F F3 1.0000 0.6679 0.1069 0.1771 1.0000\n F F4 1.0000 0.0158 0.7196 0.2948 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "00d71924-db7f-4475-94f5-b52358251301", "mp_id": "mp-2231286", "action_prompt": "Move the atom at index 15 towards the atom at index 10 by 1.1781 angstrom in the cif file.", "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 0.8305 0.6764 0.6651 1.0000\n Mn Mn2 1.0000 0.6993 0.4181 0.2417 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 0.4886 0.0104 0.0290 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 0.6483 0.0808 0.4546 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": "MoveTowardsAtomAction", "problem_id": "f481b22b-c8c5-42cf-8b1e-d66fe3947ecf", "mp_id": "mp-2232282", "action_prompt": "Move the atom at index 14 towards the atom at index 2 by 0.1742 angstrom in the cif file.", "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 0.8753 0.1248 0.7501 1.0000\n Sm Sm2 1.0000 0.1247 0.8754 0.2501 1.0000\n Mg Mg1 1.0000 0.3757 0.6237 0.7498 1.0000\n Cu Cu1 1.0000 0.5145 0.0638 0.0764 1.0000\n Cu Cu2 1.0000 0.5628 0.5133 0.0776 1.0000\n Cu Cu3 1.0000 0.9358 0.4383 0.4238 1.0000\n Cu Cu4 1.0000 0.4865 0.4853 0.4220 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 0.2697 0.4723 0.1194 1.0000\n O O4 1.0000 0.8498 0.1481 0.1201 1.0000\n O O5 1.0000 0.5275 0.1500 0.3795 1.0000\n O O6 1.0000 0.8525 0.7306 0.3808 1.0000\n O O7 1.0000 0.1271 0.2729 0.5979 1.0000\n O O8 1.0000 0.4629 0.8081 0.6115 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "affaabb8-027e-4f19-8830-65581a19d174", "mp_id": "mp-2239868", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 1.3213 angstrom in the cif file.", "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 0.5001 0.8148 0.3146 1.0000\n Ba Ba2 1.0000 0.5005 0.1856 0.6857 1.0000\n Mg Mg1 1.0000 0.4998 0.4997 0.0002 1.0000\n Fe Fe1 1.0000 0.9995 0.4995 0.4995 1.0000\n W W1 1.0000 0.9997 0.9996 0.0001 1.0000\n O O1 1.0000 0.4877 0.7338 0.7485 1.0000\n O O2 1.0000 0.9862 0.7337 0.2471 1.0000\n O O3 1.0000 0.2394 0.4890 0.7506 1.0000\n O O4 1.0000 0.5118 0.2655 0.2518 1.0000\n O O5 1.0000 0.9989 0.1902 0.1922 1.0000\n O O6 1.0000 0.0026 0.8113 0.8079 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b3254005-3728-44fb-b956-235ad04bd5a4", "mp_id": "mp-2240173", "action_prompt": "Move the atom at index 5 towards the atom at index 2 by 0.9375 angstrom in the cif file.", "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 0.0071 0.0071 0.0071 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 0.4079 0.2470 0.5527 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 0.6943 0.8535 0.2456 1.0000\n O O5 1.0000 0.2456 0.6943 0.8535 1.0000\n O O6 1.0000 0.8535 0.2456 0.6943 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7bb894a3-590b-4854-9137-a67567d034e9", "mp_id": "mp-2241358", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 2.4310 angstrom in the cif file.", "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 0.1748 0.1739 0.1748 1.0000\n Er Er1 1.0000 0.9967 0.9963 0.9967 1.0000\n Mg Mg1 1.0000 0.4013 0.4004 0.4013 1.0000\n Sb Sb1 1.0000 0.5503 0.5503 0.5503 1.0000\n O O1 1.0000 0.6795 0.7586 0.3663 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": "MoveTowardsAtomAction", "problem_id": "b8385eac-54d3-4800-a8f6-61fd07e4b15b", "mp_id": "mp-2254", "action_prompt": "Move the atom at index 23 towards the atom at index 29 by 1.3654 angstrom in the cif file.", "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 0.9780 0.5122 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 0.8431 0.6612 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 0.3275 0.3354 0.2841 1.0000\n O O9 1.0000 0.9813 0.8316 0.6474 1.0000\n O O10 1.0000 0.5201 0.6757 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 0.5187 0.3316 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 0.3427 0.4989 0.9118 1.0000\n O O24 1.0000 0.8432 0.3316 0.8804 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e89948fb-cd27-4db8-be63-ab176d18c05a", "mp_id": "mp-23418", "action_prompt": "Move the atom at index 13 towards the atom at index 11 by 2.1966 angstrom in the cif file.", "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 0.9707 0.5000 0.0000 1.0000\n S S4 1.0000 0.5293 0.5293 0.5293 1.0000\n Cl Cl1 1.0000 0.0000 0.4806 0.5000 1.0000\n Cl Cl2 1.0000 0.5000 0.0000 0.4806 1.0000\n Cl Cl3 1.0000 0.0194 0.0194 0.0194 1.0000\n Cl Cl4 1.0000 0.4874 0.3255 0.1678 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1edf9c2b-89d1-406e-9609-9bdec734e92c", "mp_id": "mp-23498", "action_prompt": "Move the atom at index 19 towards the atom at index 7 by 0.7644 angstrom in the cif file.", "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 0.0703 0.3497 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 0.2668 0.8505 0.4863 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "72eb2159-5ec3-483a-adc0-777110285a22", "mp_id": "mp-23586", "action_prompt": "Move the atom at index 9 towards the atom at index 23 by 1.8971 angstrom in the cif file.", "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 0.6944 0.1575 0.7948 1.0000\n Hg Hg5 1.0000 0.4257 0.4257 0.2253 1.0000\n Hg Hg6 1.0000 0.5743 0.5743 0.7747 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 0.2746 0.6280 0.3421 1.0000\n Hg Hg11 1.0000 0.6323 0.1059 0.5046 1.0000\n Hg Hg12 1.0000 0.8941 0.3677 0.4954 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": "MoveTowardsAtomAction", "problem_id": "3a8477df-b2ac-4e2b-9286-2fab758898f1", "mp_id": "mp-23979", "action_prompt": "Move the atom at index 14 towards the atom at index 13 by 2.5730 angstrom in the cif file.", "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 0.2428 0.7572 0.7500 1.0000\n K K3 1.0000 0.5390 0.0717 0.6520 1.0000\n K K4 1.0000 0.9283 0.4610 0.8480 1.0000\n K K5 1.0000 0.0717 0.5390 0.1520 1.0000\n K K6 1.0000 0.4610 0.9283 0.3480 1.0000\n H H1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.1124 0.6551 0.4613 1.0000\n Se Se2 1.0000 0.3449 0.8876 0.0387 1.0000\n Se Se3 1.0000 0.8876 0.3449 0.5387 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 0.6656 0.5888 0.6186 1.0000\n O O3 1.0000 0.6268 0.6275 0.3663 1.0000\n O O4 1.0000 0.3344 0.4112 0.3814 1.0000\n O O5 1.0000 0.5944 0.0956 0.1253 1.0000\n O O6 1.0000 0.9044 0.4056 0.3747 1.0000\n O O7 1.0000 0.4056 0.9044 0.8747 1.0000\n O O8 1.0000 0.0956 0.5944 0.6253 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 0.1696 0.8249 0.4385 1.0000\n O O14 1.0000 0.1751 0.8304 0.0615 1.0000\n O O15 1.0000 0.8304 0.1751 0.5615 1.0000\n O O16 1.0000 0.8249 0.1696 0.9385 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "562991ba-da4e-40a2-8f4d-711e4cc73b21", "mp_id": "mp-24037", "action_prompt": "Move the atom at index 18 towards the atom at index 37 by 1.6004 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 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 0.7990 0.3506 0.5476 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 0.1607 0.4349 0.3399 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 0.6020 0.2493 0.2740 1.0000\n H H12 1.0000 0.3506 0.5476 0.7990 1.0000\n H H13 1.0000 0.2493 0.2740 0.6020 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 0.6301 0.2021 0.5426 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 0.9503 0.1224 0.2257 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 0.7401 0.4481 0.6278 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": "MoveTowardsAtomAction", "problem_id": "57ae99d8-c150-49e0-97da-c487166cced3", "mp_id": "mp-24044", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 0.5609 angstrom in the cif file.", "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 0.1593 0.7465 0.5420 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 0.8899 0.6645 0.4823 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": "MoveTowardsAtomAction", "problem_id": "986b3f39-736f-49e1-a17d-0a98b7b8dcff", "mp_id": "mp-24515", "action_prompt": "Move the atom at index 1 towards the atom at index 9 by 2.3394 angstrom in the cif file.", "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 0.2156 0.4209 0.4010 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 0.2165 0.2279 0.0143 1.0000\n H H2 1.0000 0.7279 0.2835 0.0143 1.0000\n H H3 1.0000 0.2721 0.7165 0.0143 1.0000\n H H4 1.0000 0.7835 0.7721 0.0143 1.0000\n H H5 1.0000 0.2835 0.2721 0.9857 1.0000\n H H6 1.0000 0.7721 0.2165 0.9857 1.0000\n H H7 1.0000 0.2279 0.7835 0.9857 1.0000\n H H8 1.0000 0.7165 0.7279 0.9857 1.0000\n H H9 1.0000 0.6426 0.3985 0.4205 1.0000\n H H10 1.0000 0.8985 0.8574 0.4205 1.0000\n H H11 1.0000 0.1015 0.1426 0.4205 1.0000\n H H12 1.0000 0.3574 0.6015 0.4205 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 0.3371 0.5267 0.2529 1.0000\n N N2 1.0000 0.0267 0.1629 0.2529 1.0000\n N N3 1.0000 0.9733 0.8371 0.2529 1.0000\n N N4 1.0000 0.6629 0.4733 0.2529 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": "MoveTowardsAtomAction", "problem_id": "69d1f6b7-215f-4c5a-a2f6-1e6643b57798", "mp_id": "mp-2480", "action_prompt": "Move the atom at index 4 towards the atom at index 2 by 1.3033 angstrom in the cif file.", "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 0.4421 0.0579 0.6798 1.0000\n Se Se2 1.0000 0.1218 0.8782 0.3782 1.0000\n Se Se3 1.0000 0.8782 0.3782 0.1218 1.0000\n Se Se4 1.0000 0.6218 0.6218 0.6218 1.0000\n Se Se5 1.0000 0.3782 0.3782 0.3782 1.0000\n Se Se6 1.0000 0.1218 0.6218 0.8782 1.0000\n Se Se7 1.0000 0.8782 0.1218 0.6218 1.0000\n Se Se8 1.0000 0.6218 0.8782 0.1218 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0e117762-59c8-4450-a2f0-3669d8606d2c", "mp_id": "mp-25405", "action_prompt": "Move the atom at index 15 towards the atom at index 8 by 1.4569 angstrom in the cif file.", "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 0.5670 0.9234 0.1912 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 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 0.1709 0.2869 0.9141 1.0000\n O O2 1.0000 0.3225 0.3546 0.6538 1.0000\n O O3 1.0000 0.6775 0.6454 0.3462 1.0000\n O O4 1.0000 0.8127 0.3521 0.6038 1.0000\n O O5 1.0000 0.8291 0.7131 0.0859 1.0000\n O O6 1.0000 0.1873 0.6479 0.3962 1.0000\n O O7 1.0000 0.2176 0.7593 0.8771 1.0000\n O O8 1.0000 0.7824 0.2407 0.1229 1.0000\n F F1 1.0000 0.6792 0.8787 0.7471 1.0000\n F F2 1.0000 0.5013 0.3865 0.3001 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d7a412f3-53f4-4497-8e90-0b4fc0ebb6a1", "mp_id": "mp-25457", "action_prompt": "Move the atom at index 2 towards the atom at index 43 by 0.8607 angstrom in the cif file.", "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 0.7851 0.4002 0.3877 1.0000\n Li Li2 1.0000 0.7851 0.9002 0.8877 1.0000\n Li Li3 1.0000 0.2080 0.5224 0.6034 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 0.2137 0.4483 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 0.2726 0.1629 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 0.0261 0.5651 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 0.1691 0.0790 0.3290 1.0000\n O O11 1.0000 0.8309 0.4210 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 0.5794 0.1527 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 0.1719 0.1130 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": "MoveTowardsAtomAction", "problem_id": "bf331406-4dfe-4ca8-bad9-64e3d7fa349a", "mp_id": "mp-26179", "action_prompt": "Move the atom at index 20 towards the atom at index 13 by 1.6584 angstrom in the cif file.", "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 0.2944 0.9915 0.1549 1.0000\n Mn Mn1 1.0000 0.8996 0.3529 0.2471 1.0000\n Mn Mn2 1.0000 0.1004 0.6471 0.7529 1.0000\n P P1 1.0000 0.7831 0.8602 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 0.6461 0.6018 0.6321 1.0000\n O O14 1.0000 0.6394 0.7971 0.4696 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9061d257-13bd-41f8-a32c-de6953a78c6c", "mp_id": "mp-26270", "action_prompt": "Move the atom at index 31 towards the atom at index 18 by 2.7683 angstrom in the cif file.", "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 0.7275 0.2746 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 0.6637 0.6985 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 0.6222 0.5915 0.7342 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": "MoveTowardsAtomAction", "problem_id": "8b7f1dec-b3c3-4e2b-9bb3-7532b2a6e67d", "mp_id": "mp-2646946", "action_prompt": "Move the atom at index 17 towards the atom at index 10 by 1.1053 angstrom in the cif file.", "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 0.3345 0.3862 0.6693 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 0.5429 0.6376 0.5662 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "72c1c515-aeab-42b7-a8a0-8e54429ae96f", "mp_id": "mp-26612", "action_prompt": "Move the atom at index 6 towards the atom at index 32 by 0.6243 angstrom in the cif file.", "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 0.6885 0.3415 0.7608 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 0.0000 0.0000 0.9770 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": "MoveTowardsAtomAction", "problem_id": "8414ac71-3eb1-4d0d-9cef-8a36192ab8e4", "mp_id": "mp-2715259", "action_prompt": "Move the atom at index 8 towards the atom at index 61 by 1.5220 angstrom in the cif file.", "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 0.7524 0.8820 0.2582 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 0.8567 0.6007 0.2686 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": "MoveTowardsAtomAction", "problem_id": "045fc5a7-2ae6-48f5-8317-cf6c44fcd005", "mp_id": "mp-2715379", "action_prompt": "Move the atom at index 72 towards the atom at index 52 by 0.8815 angstrom in the cif file.", "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 0.3961 0.7529 0.4422 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 0.3573 0.8955 0.7654 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 0.1297 0.8224 0.7366 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": "MoveTowardsAtomAction", "problem_id": "8f77fccc-41e9-4757-9d40-d86a63160f18", "mp_id": "mp-27286", "action_prompt": "Move the atom at index 2 towards the atom at index 24 by 2.3129 angstrom in the cif file.", "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 0.4634 0.2667 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 0.5773 0.3359 0.3943 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 0.4227 0.6641 0.6057 1.0000\n O O16 1.0000 0.4227 0.8359 0.8943 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "683143a3-087b-4d08-8280-3c0c941ba05c", "mp_id": "mp-27341", "action_prompt": "Move the atom at index 57 towards the atom at index 14 by 2.5218 angstrom in the cif file.", "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 0.2624 0.5467 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 0.5137 0.4008 0.6489 1.0000\n H H47 1.0000 0.8307 0.9367 0.0873 1.0000\n H H48 1.0000 0.8768 0.6274 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 0.2509 0.6375 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 0.2519 0.7500 0.3709 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "73af8f30-9205-418e-bed5-e69825570087", "mp_id": "mp-27383", "action_prompt": "Move the atom at index 8 towards the atom at index 3 by 1.5780 angstrom in the cif file.", "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 0.5171 0.8351 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 0.2514 0.9241 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 0.7405 0.1140 0.7290 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 0.7339 0.9222 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": "MoveTowardsAtomAction", "problem_id": "701f02c8-4398-4ced-a781-42d2cb19d018", "mp_id": "mp-2751271", "action_prompt": "Move the atom at index 11 towards the atom at index 2 by 0.4010 angstrom in the cif file.", "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 0.7276 0.5165 0.3108 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 0.0808 0.4852 0.1498 1.0000\n Sb Sb10 1.0000 0.9142 0.5106 0.7186 1.0000\n Sb Sb11 1.0000 0.1582 0.1582 0.2771 1.0000\n Sb Sb12 1.0000 0.8587 0.8587 0.5750 1.0000\n Sb Sb13 1.0000 0.1996 0.7991 0.4342 1.0000\n Sb Sb14 1.0000 0.7991 0.1996 0.4342 1.0000\n Sb Sb15 1.0000 0.9927 0.9927 0.9426 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a072e069-b2ae-4236-8b20-155ed439caf1", "mp_id": "mp-28393", "action_prompt": "Move the atom at index 26 towards the atom at index 7 by 2.4800 angstrom in the cif file.", "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 0.1793 0.3726 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 0.4555 0.3936 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 0.6271 0.5503 0.6044 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": "MoveTowardsAtomAction", "problem_id": "c5616c67-13d5-45f0-81b8-cee975b89e13", "mp_id": "mp-28394", "action_prompt": "Move the atom at index 45 towards the atom at index 18 by 1.3671 angstrom in the cif file.", "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 0.1819 0.1997 0.2462 1.0000\n Tl Tl7 1.0000 0.3181 0.1997 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 0.3915 0.9026 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 0.9615 0.2947 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 0.0734 0.0045 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 0.2777 0.5601 0.6375 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": "MoveTowardsAtomAction", "problem_id": "cce132de-a9e8-467f-a131-48a824ae05c9", "mp_id": "mp-28430", "action_prompt": "Move the atom at index 0 towards the atom at index 18 by 1.9008 angstrom in the cif file.", "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 0.2056 0.7262 0.3423 1.0000\n Na Na2 1.0000 0.1592 0.3182 0.0002 1.0000\n Na Na3 1.0000 0.3182 0.1592 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 0.0000 0.5000 0.5000 1.0000\n Na Na7 1.0000 0.9141 0.0859 0.7500 1.0000\n Na Na8 1.0000 0.6818 0.8408 0.4998 1.0000\n Tb Tb1 1.0000 0.7525 0.2475 0.2500 1.0000\n Tb Tb2 1.0000 0.2475 0.7525 0.7500 1.0000\n Tb Tb3 1.0000 0.4184 0.5816 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 0.7604 0.9536 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": "MoveTowardsAtomAction", "problem_id": "1696fe99-d26b-459b-9af6-e3f5d6680658", "mp_id": "mp-28450", "action_prompt": "Move the atom at index 12 towards the atom at index 24 by 0.3904 angstrom in the cif file.", "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 0.5000 0.7177 0.1601 1.0000\n O O2 1.0000 0.9913 0.6008 0.2066 1.0000\n O O3 1.0000 0.0087 0.3992 0.7934 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 0.7344 0.0386 0.6826 1.0000\n O O13 1.0000 0.8821 0.1512 0.9828 1.0000\n O O14 1.0000 0.5160 0.2586 0.8743 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7a2fd982-1e18-498d-9768-a8a7790f7cc0", "mp_id": "mp-28544", "action_prompt": "Move the atom at index 12 towards the atom at index 7 by 0.3956 angstrom in the cif file.", "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 0.8153 0.6306 0.5462 1.0000\n Sm Sm5 1.0000 0.3694 0.1847 0.5462 1.0000\n Sm Sm6 1.0000 0.1847 0.8153 0.0462 1.0000\n Sm Sm7 1.0000 0.6667 0.3333 0.8464 1.0000\n Sm Sm8 1.0000 0.3333 0.6667 0.3464 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 0.8399 0.1601 0.8663 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": "MoveTowardsAtomAction", "problem_id": "29fa029f-8b9e-4ce5-b082-583ea835f4cc", "mp_id": "mp-28580", "action_prompt": "Move the atom at index 10 towards the atom at index 1 by 0.8233 angstrom in the cif file.", "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 0.5876 0.7791 0.0457 1.0000\n N N1 1.0000 0.5763 0.0040 0.8434 1.0000\n N N2 1.0000 0.4237 0.9960 0.1566 1.0000\n Cl Cl1 1.0000 0.9493 0.3539 0.7476 1.0000\n Cl Cl2 1.0000 0.0507 0.6461 0.2524 1.0000\n Cl Cl3 1.0000 0.3368 0.8136 0.5128 1.0000\n Cl Cl4 1.0000 0.6632 0.1864 0.4872 1.0000\n Cl Cl5 1.0000 0.3164 0.7072 0.8014 1.0000\n Cl Cl6 1.0000 0.7737 0.3379 0.1147 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4ccd8156-415a-4711-83d9-2a1a66510d41", "mp_id": "mp-28824", "action_prompt": "Move the atom at index 4 towards the atom at index 11 by 2.8868 angstrom in the cif file.", "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 0.0000 0.3587 0.6413 1.0000\n Na Na4 1.0000 0.0000 0.6413 0.3587 1.0000\n Na Na5 1.0000 0.2601 0.2862 0.7537 1.0000\n Na Na6 1.0000 0.0000 0.9739 0.3417 1.0000\n Na Na7 1.0000 0.5000 0.8416 0.5261 1.0000\n Na Na8 1.0000 0.5000 0.1584 0.4739 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 0.0000 0.3230 0.3231 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": "MoveTowardsAtomAction", "problem_id": "83b03bd7-37c6-4a0c-98b4-727c12d5910f", "mp_id": "mp-2901870", "action_prompt": "Move the atom at index 0 towards the atom at index 9 by 1.1819 angstrom in the cif file.", "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 0.1946 0.2470 0.0671 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 0.6453 0.5497 0.8777 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a313a872-2804-4aee-bcb9-ba979f748be2", "mp_id": "mp-2911", "action_prompt": "Move the atom at index 30 towards the atom at index 12 by 1.3996 angstrom in the cif file.", "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 0.5667 0.7035 0.8119 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 0.5442 0.2319 0.9371 1.0000\n Ba Ba6 1.0000 0.9558 0.7681 0.4371 1.0000\n Ba Ba7 1.0000 0.4558 0.7681 0.0629 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 0.0502 0.1827 0.8052 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 0.9460 0.7729 0.9939 1.0000\n Sn Sn6 1.0000 0.4460 0.7729 0.5061 1.0000\n Sn Sn7 1.0000 0.0540 0.2271 0.0061 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 0.3144 0.8485 0.7577 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": "MoveTowardsAtomAction", "problem_id": "432b9e34-ce9d-4b13-9a8a-ae1edf181038", "mp_id": "mp-29144", "action_prompt": "Move the atom at index 18 towards the atom at index 20 by 2.9275 angstrom in the cif file.", "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 0.6169 0.7612 0.5425 1.0000\n K K2 1.0000 0.3831 0.2388 0.4575 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 0.1214 0.5375 0.8080 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 0.7733 0.5485 0.9150 1.0000\n F F6 1.0000 0.2267 0.4515 0.0850 1.0000\n F F7 1.0000 0.1393 0.6004 0.3571 1.0000\n F F8 1.0000 0.8607 0.3996 0.6429 1.0000\n F F9 1.0000 0.0122 0.2955 0.2368 1.0000\n F F10 1.0000 0.9878 0.7045 0.7632 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 0.1967 0.8372 0.6377 1.0000\n F F14 1.0000 0.6465 0.4594 0.3570 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 0.2563 0.2608 0.7455 1.0000\n F F18 1.0000 0.7437 0.7392 0.2545 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "78f1dcc3-1302-43dd-9080-7300303550a6", "mp_id": "mp-29412", "action_prompt": "Move the atom at index 34 towards the atom at index 21 by 1.1675 angstrom in the cif file.", "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 0.1199 0.1199 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 0.9478 0.1575 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 0.9262 0.3220 0.2932 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": "MoveTowardsAtomAction", "problem_id": "5120c071-c481-48da-9bf5-06ed24b4a68e", "mp_id": "mp-29415", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 2.9740 angstrom in the cif file.", "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 0.6667 0.3333 0.4887 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 0.0000 0.5000 0.0000 1.0000\n Cd Cd5 1.0000 0.5000 0.0000 0.0000 1.0000\n Cd Cd6 1.0000 0.0000 0.0000 0.5000 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 0.8630 0.6327 0.1230 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": "MoveTowardsAtomAction", "problem_id": "d0f274be-1eca-4767-bbef-062a65d90794", "mp_id": "mp-29755", "action_prompt": "Move the atom at index 9 towards the atom at index 21 by 1.5872 angstrom in the cif file.", "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 0.6607 0.6837 0.5794 1.0000\n Si Si2 1.0000 0.3393 0.3163 0.4206 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 0.8020 0.2471 0.7794 1.0000\n Si Si6 1.0000 0.4398 0.7592 0.1902 1.0000\n Si Si7 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si8 1.0000 0.5000 0.5000 0.0000 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 0.5239 0.3476 0.2417 1.0000\n O O5 1.0000 0.6208 0.3047 0.9346 1.0000\n O O6 1.0000 0.3792 0.6953 0.0654 1.0000\n O O7 1.0000 0.2488 0.1003 0.4602 1.0000\n O O8 1.0000 0.7512 0.8997 0.5398 1.0000\n O O9 1.0000 0.0216 0.2266 0.8775 1.0000\n O O10 1.0000 0.9784 0.7734 0.1225 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 0.2813 0.0038 0.0976 1.0000\n O O14 1.0000 0.7187 0.9962 0.9024 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 0.9498 0.1576 0.2557 1.0000\n O O19 1.0000 0.4262 0.3006 0.6124 1.0000\n O O20 1.0000 0.5738 0.6994 0.3876 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0fff103e-8324-419b-a58b-02c5812a511e", "mp_id": "mp-29770", "action_prompt": "Move the atom at index 9 towards the atom at index 7 by 1.2011 angstrom in the cif file.", "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 0.3341 0.0135 0.6241 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 0.0135 0.3341 0.6241 1.0000\n Te Te1 1.0000 0.3221 0.3221 0.7413 1.0000\n Te Te2 1.0000 0.6779 0.6779 0.2587 1.0000\n Te Te3 1.0000 0.3326 0.8582 0.3536 1.0000\n Te Te4 1.0000 0.0158 0.6649 0.7375 1.0000\n Te Te5 1.0000 0.6649 0.0158 0.7375 1.0000\n Te Te6 1.0000 0.9842 0.3351 0.2625 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4477d09b-a38b-4191-8e78-6a2c61bc9f41", "mp_id": "mp-30305", "action_prompt": "Move the atom at index 29 towards the atom at index 10 by 0.8416 angstrom in the cif file.", "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 0.2643 0.6037 0.2072 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 0.3764 0.3764 0.0007 1.0000\n Bi Bi2 1.0000 0.6234 0.3766 0.0000 1.0000\n Bi Bi3 1.0000 0.3766 0.6234 0.0000 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 1.0000 0.6512 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.3488 1.0000 1.0000\n Bi Bi8 1.0000 0.3743 0.0259 0.9660 1.0000\n Bi Bi9 1.0000 0.1186 0.1186 0.6503 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 0.1184 0.5315 0.6500 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 0.7500 0.2500 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "46b44dd3-972c-4d38-9e7e-18759118935f", "mp_id": "mp-30320", "action_prompt": "Move the atom at index 6 towards the atom at index 16 by 2.5351 angstrom in the cif file.", "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 0.4661 0.6255 0.5442 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 0.5877 0.4123 0.5000 1.0000\n F F5 1.0000 0.2902 0.2902 0.0642 1.0000\n F F6 1.0000 0.2098 0.2098 0.5642 1.0000\n F F7 1.0000 0.7098 0.7098 0.9358 1.0000\n F F8 1.0000 0.7902 0.7902 0.4358 1.0000\n F F9 1.0000 0.5701 0.8585 0.7108 1.0000\n F F10 1.0000 0.9299 0.6415 0.2108 1.0000\n F F11 1.0000 0.4299 0.1415 0.2892 1.0000\n F F12 1.0000 0.0701 0.3585 0.7892 1.0000\n F F13 1.0000 0.8585 0.5701 0.7108 1.0000\n F F14 1.0000 0.6415 0.9299 0.2108 1.0000\n F F15 1.0000 0.1415 0.4299 0.2892 1.0000\n F F16 1.0000 0.3585 0.0701 0.7892 1.0000\n F F17 1.0000 0.4371 0.4371 0.7905 1.0000\n F F18 1.0000 0.0629 0.0629 0.2905 1.0000\n F F19 1.0000 0.5629 0.5629 0.2095 1.0000\n F F20 1.0000 0.9371 0.9371 0.7095 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "996f6205-7a2a-4412-ac58-6ed20245f5a9", "mp_id": "mp-30859", "action_prompt": "Move the atom at index 7 towards the atom at index 10 by 1.3058 angstrom in the cif file.", "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 0.4179 0.2468 0.6647 1.0000\n Zr Zr2 1.0000 0.7532 0.4179 0.1711 1.0000\n Zr Zr3 1.0000 0.2468 0.5821 0.8289 1.0000\n Zr Zr4 1.0000 0.5821 0.7532 0.3353 1.0000\n Zr Zr5 1.0000 0.0954 0.3073 0.4027 1.0000\n Zr Zr6 1.0000 0.6927 0.0954 0.7881 1.0000\n Zr Zr7 1.0000 0.3073 0.9046 0.2119 1.0000\n Zr Zr8 1.0000 0.7477 0.6850 0.6252 1.0000\n Zr Zr9 1.0000 0.0000 0.0000 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 0.4370 0.3240 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 0.9822 0.0951 0.6582 1.0000\n Pt Pt9 1.0000 0.7500 0.2500 0.5000 1.0000\n Pt Pt10 1.0000 0.2500 0.7500 0.5000 1.0000\n Pt Pt11 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "433518c8-e44e-4562-a969-18ea4d30eacc", "mp_id": "mp-30908", "action_prompt": "Move the atom at index 11 towards the atom at index 0 by 0.2595 angstrom in the cif file.", "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 0.8442 0.7737 1.0000\n Se Se3 1.0000 0.3628 0.4084 0.0000 1.0000\n Se Se4 1.0000 0.8277 0.6003 0.4905 1.0000\n Se Se5 1.0000 0.3969 0.8442 0.2263 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 0.6952 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f5a0cc01-f1b6-4c02-a0f5-e6a0ecc0e343", "mp_id": "mp-31251", "action_prompt": "Move the atom at index 63 towards the atom at index 2 by 2.1048 angstrom in the cif file.", "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 0.0323 0.8188 0.2087 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 0.9493 0.9561 0.4349 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 0.8210 0.7257 0.3033 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 0.1257 0.9794 0.3042 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 0.3452 0.5833 0.1106 1.0000\n Cl Cl25 1.0000 0.5111 0.4517 0.7123 1.0000\n Cl Cl26 1.0000 0.4889 0.9517 0.2877 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": "MoveTowardsAtomAction", "problem_id": "c04a5671-c7ef-42ae-b21a-73607a5c5f7e", "mp_id": "mp-31314", "action_prompt": "Move the atom at index 23 towards the atom at index 41 by 1.6317 angstrom in the cif file.", "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 0.0650 0.1769 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 0.2897 0.8316 0.4378 1.0000\n K K10 1.0000 0.2103 0.3316 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 0.3964 0.2150 0.7067 1.0000\n K K14 1.0000 0.1036 0.7150 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 0.0079 0.0712 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 0.4862 0.4973 0.6773 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": "MoveTowardsAtomAction", "problem_id": "4fb53845-1bc0-42ab-9778-b4e064df6f6d", "mp_id": "mp-3138", "action_prompt": "Move the atom at index 11 towards the atom at index 23 by 1.4222 angstrom in the cif file.", "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 0.6250 0.1250 0.6250 1.0000\n Na Na2 1.0000 0.6250 0.6250 0.1250 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 0.0203 0.0203 0.4797 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 0.4797 0.0203 0.4797 1.0000\n Na Na12 1.0000 0.5183 0.0602 0.1053 1.0000\n Na Na13 1.0000 0.0203 0.4797 0.4797 1.0000\n Na Na14 1.0000 0.0203 0.4797 0.0203 1.0000\n Na Na15 1.0000 0.2297 0.2297 0.7703 1.0000\n Na Na16 1.0000 0.4797 0.4797 0.0203 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 0.8344 0.3885 0.3885 1.0000\n Sb Sb4 1.0000 0.3885 0.3885 0.3885 1.0000\n Sb Sb5 1.0000 0.3885 0.3885 0.8344 1.0000\n Sb Sb6 1.0000 0.8615 0.4154 0.8615 1.0000\n Sb Sb7 1.0000 0.8615 0.8615 0.4154 1.0000\n Sb Sb8 1.0000 0.3885 0.8344 0.3885 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0ed2163d-9bd3-46cf-9c45-66cfaebb630f", "mp_id": "mp-31394", "action_prompt": "Move the atom at index 21 towards the atom at index 37 by 1.1268 angstrom in the cif file.", "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 0.7335 0.7563 0.4976 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 0.6658 0.4938 0.7500 1.0000\n Ca Ca26 1.0000 0.1658 0.0062 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 0.0003 0.4445 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 0.1586 0.9752 0.5991 1.0000\n Sn Sn13 1.0000 0.1586 0.9752 0.9009 1.0000\n Sn Sn14 1.0000 0.6586 0.5248 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 0.7931 0.8867 0.7500 1.0000\n Sn Sn18 1.0000 0.2931 0.6133 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 0.0419 0.3647 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": "MoveTowardsAtomAction", "problem_id": "2a75adca-093d-4a1b-a3f5-bb5295222589", "mp_id": "mp-3205", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 0.1553 angstrom in the cif file.", "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 0.3123 0.5000 0.5000 1.0000\n O O4 1.0000 0.6686 0.0265 0.0000 1.0000\n O O5 1.0000 0.8697 0.2710 0.5000 1.0000\n O O6 1.0000 0.8697 0.7290 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6d21de09-4af8-4768-abea-a8cc38247439", "mp_id": "mp-3216726", "action_prompt": "Move the atom at index 7 towards the atom at index 11 by 2.3193 angstrom in the cif file.", "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 0.6950 0.6950 0.2010 1.0000\n Yb Yb2 1.0000 0.3068 0.3068 0.8010 1.0000\n Yb Yb3 1.0000 0.0009 0.0009 0.0047 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 0.4011 0.4011 0.2290 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": "MoveTowardsAtomAction", "problem_id": "def56b85-db05-4df8-b14f-8bf10f0b7e23", "mp_id": "mp-32528", "action_prompt": "Move the atom at index 32 towards the atom at index 41 by 1.5000 angstrom in the cif file.", "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 0.6395 0.1428 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 0.4947 0.7364 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 0.8150 0.0514 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 0.1744 0.4355 0.8534 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": "MoveTowardsAtomAction", "problem_id": "4d25d1ce-3930-4cc6-b434-6870aec4bab5", "mp_id": "mp-3316", "action_prompt": "Move the atom at index 2 towards the atom at index 6 by 0.3666 angstrom in the cif file.", "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 0.7500 0.2592 0.7408 1.0000\n Ba Ba2 1.0000 0.2500 0.7408 0.2592 1.0000\n Ce Ce1 1.0000 0.0328 0.5084 0.0291 1.0000\n Ce Ce2 1.0000 0.5000 0.0000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "3a6b257a-77b9-423b-8697-037fe8050066", "mp_id": "mp-33325", "action_prompt": "Move the atom at index 18 towards the atom at index 37 by 2.4787 angstrom in the cif file.", "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 0.8464 0.8464 0.9695 1.0000\n Mg Mg2 1.0000 0.3762 0.3762 0.8751 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.7184 1.0000\n Mg Mg4 1.0000 0.1256 0.1256 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 0.3778 0.8665 0.8752 1.0000\n Fe Fe2 1.0000 0.2503 0.2503 0.7470 1.0000\n Fe Fe3 1.0000 0.8665 0.3778 0.8752 1.0000\n Fe Fe4 1.0000 0.3478 0.3478 0.4672 1.0000\n Fe Fe5 1.0000 0.1255 0.6218 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 0.6218 0.1255 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 0.6012 0.8463 0.4724 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 0.6800 0.2154 0.9362 1.0000\n O O2 1.0000 0.5642 0.5642 0.8197 1.0000\n O O3 1.0000 0.2154 0.6800 0.9362 1.0000\n O O4 1.0000 0.6767 0.6767 0.9354 1.0000\n O O5 1.0000 0.0705 0.0705 0.8144 1.0000\n O O6 1.0000 0.4295 0.9677 0.6856 1.0000\n O O7 1.0000 0.5431 0.0685 0.8140 1.0000\n O O8 1.0000 0.3138 0.3138 0.5660 1.0000\n O O9 1.0000 0.9677 0.4295 0.6856 1.0000\n O O10 1.0000 0.1871 0.1871 0.9327 1.0000\n O O11 1.0000 0.4257 0.4257 0.6849 1.0000\n O O12 1.0000 0.0685 0.5431 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 0.9371 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": "MoveTowardsAtomAction", "problem_id": "eb881b6e-e92d-48d3-b0a7-c2e5fe9cfcd5", "mp_id": "mp-34185", "action_prompt": "Move the atom at index 9 towards the atom at index 10 by 2.7441 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.2500 0.5000 1.0000\n Pr Pr1 1.0000 0.3750 0.7542 0.8792 1.0000\n Pr Pr2 1.0000 0.2458 0.1250 0.6208 1.0000\n Pr Pr3 1.0000 0.8750 0.4958 0.1208 1.0000\n Pr Pr4 1.0000 0.5042 0.6250 0.3792 1.0000\n S S1 1.0000 0.4842 0.2313 0.1068 1.0000\n S S2 1.0000 0.6256 0.0187 0.7529 1.0000\n S S3 1.0000 0.7687 0.8756 0.2529 1.0000\n S S4 1.0000 0.2192 0.7050 0.2963 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 0.1244 0.3773 0.8932 1.0000\n S S8 1.0000 0.9813 0.7342 0.6068 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a2881585-38e6-4b45-bfd7-8c4c6c747cf4", "mp_id": "mp-3538", "action_prompt": "Move the atom at index 32 towards the atom at index 64 by 2.2566 angstrom in the cif file.", "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 0.7520 0.5829 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 0.8321 0.1691 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 0.5801 0.2480 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 0.9199 0.3370 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 1.0000 0.5000 0.5000 1.0000\n Te Te8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.5294 0.7656 0.6753 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 0.1381 0.5009 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 0.6489 0.1381 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 0.9892 0.6372 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 0.8619 0.4991 0.3511 1.0000\n O O45 1.0000 0.3520 0.4892 0.8511 1.0000\n O O46 1.0000 0.0108 0.3628 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": "MoveTowardsAtomAction", "problem_id": "f0755ba7-bf4d-4a9d-8bcb-63a071548c63", "mp_id": "mp-36310", "action_prompt": "Move the atom at index 10 towards the atom at index 11 by 2.9430 angstrom in the cif file.", "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 0.8810 0.1310 0.7500 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 0.5000 0.5000 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.5000 0.0000 0.0000 1.0000\n S S1 1.0000 0.2551 0.7413 0.5138 1.0000\n S S2 1.0000 0.7275 0.7413 0.9862 1.0000\n S S3 1.0000 0.2568 0.2715 0.5147 1.0000\n S S4 1.0000 0.2568 0.7421 0.9853 1.0000\n S S5 1.0000 0.7432 0.6748 0.4316 1.0000\n S S6 1.0000 0.7432 0.7285 0.4853 1.0000\n S S7 1.0000 0.2725 0.2587 0.0138 1.0000\n S S8 1.0000 0.7449 0.2587 0.4862 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d41c7251-dde3-4be9-990c-44ba36a9e8c2", "mp_id": "mp-36484", "action_prompt": "Move the atom at index 44 towards the atom at index 21 by 1.0851 angstrom in the cif file.", "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 0.6861 0.1896 0.3305 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 0.1141 0.6069 0.2693 1.0000\n V V10 1.0000 0.0090 0.5066 0.5716 1.0000\n V V11 1.0000 0.9910 0.4934 0.4284 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 0.4006 0.9121 0.3696 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 0.9441 0.0559 0.2500 1.0000\n O O9 1.0000 0.8227 0.0404 0.1084 1.0000\n O O10 1.0000 0.3623 0.1704 0.2853 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 0.4312 0.2398 0.4115 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 0.0675 0.7895 0.5574 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": "MoveTowardsAtomAction", "problem_id": "d2f9647a-bf60-4595-8535-e2eeb289eb54", "mp_id": "mp-4419", "action_prompt": "Move the atom at index 4 towards the atom at index 5 by 0.3962 angstrom in the cif file.", "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 0.5000 0.5000 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 0.0000 0.0000 1.0000\n O O1 1.0000 0.7869 0.6293 0.0000 1.0000\n O O2 1.0000 0.6989 0.1989 0.0000 1.0000\n O O3 1.0000 0.3011 0.8011 0.0000 1.0000\n O O4 1.0000 0.1989 0.3011 0.0000 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": "MoveTowardsAtomAction", "problem_id": "5534ca7d-55eb-40c9-8599-e92f276e01d9", "mp_id": "mp-4421", "action_prompt": "Move the atom at index 23 towards the atom at index 21 by 0.2029 angstrom in the cif file.", "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 0.2275 0.3456 0.9021 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 0.2725 0.3456 0.4021 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 0.7661 0.1667 0.1964 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 0.1014 0.0725 0.3003 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "5397b36a-38cf-4301-9caf-07ed7c298477", "mp_id": "mp-504149", "action_prompt": "Move the atom at index 68 towards the atom at index 48 by 1.0327 angstrom in the cif file.", "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 0.7927 0.8438 0.5946 1.0000\n Fe Fe2 1.0000 0.7094 0.4748 0.4230 1.0000\n Fe Fe3 1.0000 0.2906 0.5252 0.5770 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 0.7886 0.1848 0.7386 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 0.4984 0.3999 0.4431 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 0.9971 0.2195 0.6995 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 0.6588 0.3350 0.6482 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 0.5016 0.6001 0.5569 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 0.7565 0.5463 0.5016 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 0.7627 0.6197 0.6176 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 0.4736 0.7062 0.7738 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": "MoveTowardsAtomAction", "problem_id": "f15db3ca-0b74-44a0-80b9-fc2fa009673d", "mp_id": "mp-504509", "action_prompt": "Move the atom at index 21 towards the atom at index 18 by 2.0600 angstrom in the cif file.", "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 0.4664 0.8881 0.2109 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 0.6464 0.4871 0.2520 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 0.7454 0.5632 0.5729 1.0000\n O O5 1.0000 0.0531 0.7026 0.4266 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 0.8392 0.9041 0.5687 1.0000\n O O9 1.0000 0.4515 0.7389 0.3599 1.0000\n O O10 1.0000 0.2557 0.1364 0.4824 1.0000\n O O11 1.0000 0.7615 0.8682 0.2630 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": "MoveTowardsAtomAction", "problem_id": "51af334a-58bf-4e22-a069-c81fb4b192ad", "mp_id": "mp-505074", "action_prompt": "Move the atom at index 13 towards the atom at index 25 by 1.0851 angstrom in the cif file.", "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 0.2151 0.2151 0.2500 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 0.2223 0.1271 0.1212 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 0.0412 0.8280 0.9469 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 0.9588 0.1720 0.9469 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 0.1340 0.1382 0.0770 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 0.1382 0.8660 0.9230 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 0.3170 0.8936 0.2562 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": "MoveTowardsAtomAction", "problem_id": "e8cbaaf1-52ff-46b0-bbc0-26bafdfc37da", "mp_id": "mp-505217", "action_prompt": "Move the atom at index 22 towards the atom at index 0 by 0.1812 angstrom in the cif file.", "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 0.8612 0.1304 1.0000\n Co Co4 1.0000 0.0000 0.1388 0.8696 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 0.7515 0.7592 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 0.8914 0.3539 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": "MoveTowardsAtomAction", "problem_id": "5b028987-4356-40d3-a8db-06127358a6bc", "mp_id": "mp-505540", "action_prompt": "Move the atom at index 8 towards the atom at index 7 by 1.4524 angstrom in the cif file.", "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 0.0316 0.3181 1.0000\n Ti Ti2 1.0000 0.2500 0.9684 0.6819 1.0000\n Ti Ti3 1.0000 0.2500 0.4684 0.8181 1.0000\n Ti Ti4 1.0000 0.7500 0.5316 0.1819 1.0000\n As As1 1.0000 0.2500 0.2511 0.1217 1.0000\n As As2 1.0000 0.7500 0.7489 0.8783 1.0000\n As As3 1.0000 0.2500 0.7511 0.3783 1.0000\n As As4 1.0000 0.7500 0.2489 0.6217 1.0000\n Rh Rh1 1.0000 0.7500 0.2066 0.7472 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 0.6430 0.5643 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c6fd4bfa-6a34-4b09-9025-cb4c90008eec", "mp_id": "mp-505573", "action_prompt": "Move the atom at index 22 towards the atom at index 24 by 0.8318 angstrom in the cif file.", "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 0.1910 0.8090 0.1910 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 0.4410 0.0590 0.4410 1.0000\n Zr Zr5 1.0000 0.0590 0.0590 0.4410 1.0000\n Zr Zr6 1.0000 0.4410 0.4410 0.0590 1.0000\n Zr Zr7 1.0000 0.1910 0.1910 0.8090 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 0.8090 0.8090 0.1910 1.0000\n Zr Zr11 1.0000 0.0590 0.4410 0.0590 1.0000\n Zr Zr12 1.0000 0.8090 0.1910 0.8090 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 0.6250 0.1250 0.6250 1.0000\n V V4 1.0000 0.6250 0.6250 0.1250 1.0000\n V V5 1.0000 0.8261 0.8261 0.8261 1.0000\n V V6 1.0000 0.7284 0.4239 0.4239 1.0000\n V V7 1.0000 0.4239 0.7284 0.4239 1.0000\n V V8 1.0000 0.4239 0.4239 0.7284 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 0.4958 0.7806 0.7806 1.0000\n V V12 1.0000 0.4239 0.4239 0.4239 1.0000\n C C1 1.0000 0.1250 0.1250 0.1250 1.0000\n C C2 1.0000 0.6250 0.1250 0.1250 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": "MoveTowardsAtomAction", "problem_id": "f83da2f0-37a0-4167-a490-93635ddb5d6c", "mp_id": "mp-505766", "action_prompt": "Move the atom at index 2 towards the atom at index 5 by 1.8808 angstrom in the cif file.", "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 0.7421 0.0000 0.7421 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2500 0.0000 0.2500 1.0000\n O O2 1.0000 0.7500 0.0000 0.7500 1.0000\n O O3 1.0000 0.2500 0.5000 0.7500 1.0000\n O O4 1.0000 0.7500 0.5000 0.2500 1.0000\n O O5 1.0000 0.2500 1.0000 0.7500 1.0000\n O O6 1.0000 0.7500 0.0000 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "12dc7c29-6544-41ca-b908-dd1395e69622", "mp_id": "mp-510544", "action_prompt": "Move the atom at index 23 towards the atom at index 24 by 1.3713 angstrom in the cif file.", "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 0.9892 0.5795 0.5138 1.0000\n Sm Sm2 1.0000 0.0108 0.4205 0.0138 1.0000\n Sm Sm3 1.0000 0.4205 0.0108 0.0138 1.0000\n Sm Sm4 1.0000 0.5795 0.9892 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 0.9849 0.2945 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 0.2945 0.9849 0.3873 1.0000\n O O7 1.0000 0.2547 0.7370 0.7555 1.0000\n O O8 1.0000 0.7453 0.2630 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 0.0963 0.8596 0.6418 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": "MoveTowardsAtomAction", "problem_id": "8a9ed1b3-b203-4fab-b656-50b7b4820134", "mp_id": "mp-510717", "action_prompt": "Move the atom at index 12 towards the atom at index 20 by 1.0239 angstrom in the cif file.", "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 0.2322 0.2322 0.2322 1.0000\n Co Co2 1.0000 0.7678 0.7678 0.7678 1.0000\n Co Co3 1.0000 0.5872 0.5872 0.5872 1.0000\n Co Co4 1.0000 0.4128 0.4128 0.4128 1.0000\n Co Co5 1.0000 0.5000 0.5000 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 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3952 0.8425 0.3952 1.0000\n O O2 1.0000 0.3692 0.5337 0.8213 1.0000\n O O3 1.0000 0.8425 0.3952 0.3952 1.0000\n O O4 1.0000 0.6048 0.6048 0.1575 1.0000\n O O5 1.0000 0.1575 0.6048 0.6048 1.0000\n O O6 1.0000 0.6048 0.1575 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 0.6778 0.2168 0.2168 1.0000\n O O13 1.0000 0.2168 0.2168 0.6778 1.0000\n O O14 1.0000 0.2168 0.6778 0.2168 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f71b3224-9b23-489f-8ac2-bcacbc10b690", "mp_id": "mp-5151", "action_prompt": "Move the atom at index 8 towards the atom at index 13 by 2.0724 angstrom in the cif file.", "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 0.1024 0.6492 0.7384 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": "MoveTowardsAtomAction", "problem_id": "26def7a9-5aa6-48fc-9d75-45b35d90c831", "mp_id": "mp-530379", "action_prompt": "Move the atom at index 53 towards the atom at index 27 by 2.9534 angstrom in the cif file.", "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 0.6504 0.1703 0.8356 1.0000\n Tb Tb13 1.0000 0.8444 0.3356 0.6637 1.0000\n Tb Tb14 1.0000 0.1506 0.1629 0.8258 1.0000\n Tb Tb15 1.0000 0.6678 0.6374 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 0.5496 0.5738 0.8180 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": "MoveTowardsAtomAction", "problem_id": "f0655a6f-dbcf-4192-b767-e66ec7ebf928", "mp_id": "mp-530850", "action_prompt": "Move the atom at index 37 towards the atom at index 67 by 0.6598 angstrom in the cif file.", "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 0.2511 0.2558 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 0.7445 0.2488 0.1237 1.0000\n Ta Ta6 1.0000 0.2555 0.2488 0.1237 1.0000\n Ta Ta7 1.0000 0.7489 0.2558 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 0.2555 0.7512 0.1237 1.0000\n Ta Ta11 1.0000 0.7489 0.7442 0.3745 1.0000\n Ta Ta12 1.0000 0.7489 0.7442 0.6255 1.0000\n Ta Ta13 1.0000 0.2511 0.7442 0.3745 1.0000\n Ta Ta14 1.0000 0.7445 0.7512 0.8763 1.0000\n Ta Ta15 1.0000 0.7445 0.7512 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 0.0000 0.1814 0.4060 1.0000\n O O8 1.0000 0.0000 0.1780 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 0.7490 0.3541 0.2363 1.0000\n O O15 1.0000 0.8193 0.3102 0.7506 1.0000\n O O16 1.0000 0.1807 0.3102 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 0.7938 0.5000 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 0.2062 0.5000 0.4031 1.0000\n O O26 1.0000 0.2062 0.5000 0.5969 1.0000\n O O27 1.0000 0.8153 0.5000 0.0932 1.0000\n O O28 1.0000 0.1847 0.5000 0.9068 1.0000\n O O29 1.0000 0.1847 0.5000 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 0.8193 0.6898 0.2494 1.0000\n O O35 1.0000 0.1807 0.6898 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 0.0000 0.8186 0.4060 1.0000\n O O43 1.0000 0.0000 0.8186 0.5940 1.0000\n O O44 1.0000 0.0000 0.8220 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": "MoveTowardsAtomAction", "problem_id": "4d34cdd8-9ed1-481e-9b4d-4d554a5c659e", "mp_id": "mp-540740", "action_prompt": "Move the atom at index 29 towards the atom at index 45 by 2.7539 angstrom in the cif file.", "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 0.2772 0.2772 0.8166 1.0000\n Tb Tb8 1.0000 0.7228 0.7228 0.8166 1.0000\n Fe Fe1 1.0000 0.2583 0.2583 0.3991 1.0000\n Fe Fe2 1.0000 0.2417 0.7583 0.8991 1.0000\n Fe Fe3 1.0000 0.7583 0.2417 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 0.7446 0.7446 0.4272 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": "MoveTowardsAtomAction", "problem_id": "47efeb76-6216-4a54-863b-94c23524e1cd", "mp_id": "mp-540798", "action_prompt": "Move the atom at index 12 towards the atom at index 37 by 0.8521 angstrom in the cif file.", "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 0.5328 0.1745 0.7721 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 0.5477 0.4137 0.6760 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": "MoveTowardsAtomAction", "problem_id": "b7c79d70-3cf9-417c-aefb-57bd7eeb96df", "mp_id": "mp-540938", "action_prompt": "Move the atom at index 10 towards the atom at index 14 by 2.6782 angstrom in the cif file.", "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 0.2399 0.2399 0.2399 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 0.6600 0.6600 0.6600 1.0000\n F F4 1.0000 0.4352 0.4352 0.4352 1.0000\n F F5 1.0000 0.1203 0.1203 0.1203 1.0000\n F F6 1.0000 0.9525 0.9525 0.9525 1.0000\n F F7 1.0000 0.3070 0.3070 0.3070 1.0000\n F F8 1.0000 0.1708 0.1708 0.1708 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a329f1e3-e09f-4e39-8925-4d349532184c", "mp_id": "mp-540977", "action_prompt": "Move the atom at index 0 towards the atom at index 2 by 0.8014 angstrom in the cif file.", "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 0.7591 0.7591 0.3464 1.0000\n Bi Bi2 1.0000 0.2049 0.2049 0.6318 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 0.1223 0.1223 0.4086 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 0.3736 0.3736 0.2975 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 0.0709 0.0709 0.5873 1.0000\n O O9 1.0000 0.2277 0.2277 0.4392 1.0000\n O O10 1.0000 0.7723 0.7723 0.5608 1.0000\n O O11 1.0000 0.3021 0.3021 0.7045 1.0000\n O O12 1.0000 0.6979 0.6979 0.2955 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": "MoveTowardsAtomAction", "problem_id": "e829174c-e41f-4784-89d5-74ca5e5f8979", "mp_id": "mp-541595", "action_prompt": "Move the atom at index 4 towards the atom at index 23 by 0.2459 angstrom in the cif file.", "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 0.9184 0.9184 0.2448 1.0000\n Co Co3 1.0000 0.2448 0.9184 0.9184 1.0000\n Co Co4 1.0000 0.9184 0.9184 0.9184 1.0000\n Co Co5 1.0000 0.0201 0.3375 0.3487 1.0000\n Co Co6 1.0000 0.3316 0.3316 0.3316 1.0000\n Co Co7 1.0000 0.3316 0.3316 0.0052 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 0.2958 0.7042 0.7042 1.0000\n W W4 1.0000 0.7042 0.7042 0.2958 1.0000\n W W5 1.0000 0.7042 0.2958 0.7042 1.0000\n W W6 1.0000 0.2958 0.7042 0.2958 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 0.9542 0.5458 0.5458 1.0000\n W W10 1.0000 0.9542 0.5458 0.9542 1.0000\n W W11 1.0000 0.2958 0.2958 0.7042 1.0000\n W W12 1.0000 0.5458 0.5458 0.9542 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": "MoveTowardsAtomAction", "problem_id": "e9480d8e-8a59-4590-bdc7-25ebd086baf0", "mp_id": "mp-541619", "action_prompt": "Move the atom at index 1 towards the atom at index 3 by 1.7777 angstrom in the cif file.", "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 0.7492 0.3462 0.4151 1.0000\n Na Na3 1.0000 0.5878 0.2455 0.8595 1.0000\n Na Na4 1.0000 0.0878 0.7545 0.6405 1.0000\n Na Na5 1.0000 0.2455 0.2559 0.4048 1.0000\n Na Na6 1.0000 0.7455 0.7441 0.0952 1.0000\n Na Na7 1.0000 0.7545 0.7441 0.5952 1.0000\n Na Na8 1.0000 0.2545 0.2559 0.9048 1.0000\n Te Te1 1.0000 0.0819 0.7403 0.1652 1.0000\n Te Te2 1.0000 0.5819 0.2597 0.3348 1.0000\n Te Te3 1.0000 0.9181 0.2597 0.8348 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 0.2286 0.6460 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 0.2490 0.6641 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": "MoveTowardsAtomAction", "problem_id": "35cd80cc-2aee-4d14-a16b-c2df487427cd", "mp_id": "mp-541894", "action_prompt": "Move the atom at index 14 towards the atom at index 7 by 2.1474 angstrom in the cif file.", "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 0.2553 0.3644 0.8910 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 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.2500 0.2500 1.0000\n Ge Ge1 1.0000 0.7641 0.5141 0.7500 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 0.7641 0.0141 0.2500 1.0000\n Ge Ge5 1.0000 0.7811 0.4188 0.3623 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": "MoveTowardsAtomAction", "problem_id": "022ed94d-2bb4-4e06-9456-2bfed1f0c07e", "mp_id": "mp-541991", "action_prompt": "Move the atom at index 16 towards the atom at index 32 by 0.9723 angstrom in the cif file.", "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 0.9671 0.8929 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 0.4949 0.9722 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 0.6035 0.0920 0.8169 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": "MoveTowardsAtomAction", "problem_id": "15dbc7d7-2928-4dd7-a41d-345a69896cb6", "mp_id": "mp-542024", "action_prompt": "Move the atom at index 0 towards the atom at index 8 by 0.7265 angstrom in the cif file.", "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 0.8380 0.4018 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 0.1247 0.0000 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 0.8753 0.0000 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": "MoveTowardsAtomAction", "problem_id": "d07ebe67-af2e-4f53-8251-8529caaf59ee", "mp_id": "mp-542151", "action_prompt": "Move the atom at index 15 towards the atom at index 23 by 2.8179 angstrom in the cif file.", "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 0.3754 0.2492 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 1.0000 1.0000 1.0000 1.0000\n Ni Ni3 1.0000 0.1195 0.2610 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 0.5002 0.9996 0.7456 1.0000\n O O2 1.0000 0.4998 0.0004 0.2544 1.0000\n O O3 1.0000 0.0002 0.9996 0.7544 1.0000\n O O4 1.0000 0.9998 0.0004 0.2456 1.0000\n O O5 1.0000 0.7527 0.4946 0.7684 1.0000\n O O6 1.0000 0.5910 0.6450 0.3755 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 0.3811 0.7629 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 0.6189 0.2371 0.9970 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2cd8c8ec-e91d-419f-ac49-175072f3e38c", "mp_id": "mp-542342", "action_prompt": "Move the atom at index 1 towards the atom at index 14 by 1.7234 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Dy Dy2 1.0000 0.7158 0.5690 0.0000 1.0000\n Dy Dy3 1.0000 0.3173 0.8173 0.2947 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 0.2500 0.2500 0.5000 1.0000\n Ga Ga2 1.0000 0.7500 0.7500 0.5000 1.0000\n Ga Ga3 1.0000 0.3788 0.8788 0.0000 1.0000\n Ga Ga4 1.0000 0.1212 0.3788 1.0000 1.0000\n Ga Ga5 1.0000 0.8788 0.6212 1e-08 1.0000\n Ga Ga6 1.0000 0.6212 0.1212 1.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b11f0320-88d5-478d-97b9-be0c5ff3abf0", "mp_id": "mp-542435", "action_prompt": "Move the atom at index 14 towards the atom at index 34 by 1.5576 angstrom in the cif file.", "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 0.2368 0.7320 0.7742 1.0000\n Li Li15 1.0000 0.1256 0.1539 0.7027 1.0000\n Li Li16 1.0000 0.0423 0.7680 0.0049 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 0.7258 0.4577 0.4626 1.0000\n Li Li20 1.0000 0.7742 0.2368 0.7320 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 0.0000 0.5000 0.0000 1.0000\n N N5 1.0000 0.4884 0.7500 0.2384 1.0000\n N N6 1.0000 0.2384 0.4884 0.7500 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 0.7500 0.2384 0.4884 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 0.9884 0.7500 0.7384 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fb9b52bd-de1e-4dd7-9fe8-4363999c7fe4", "mp_id": "mp-542448", "action_prompt": "Move the atom at index 10 towards the atom at index 2 by 2.5303 angstrom in the cif file.", "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 0.1969 0.6357 0.5734 1.0000\n Cs Cs12 1.0000 0.8713 0.3784 0.9856 1.0000\n Ga Ga1 1.0000 0.9429 0.0678 0.8405 1.0000\n Ga Ga2 1.0000 0.4429 0.9322 0.6595 1.0000\n Ga Ga3 1.0000 0.0571 0.9322 0.1595 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": "MoveTowardsAtomAction", "problem_id": "6c86e0b6-8130-4d8e-a588-0d0762f5c9ef", "mp_id": "mp-542812", "action_prompt": "Move the atom at index 4 towards the atom at index 1 by 2.8501 angstrom in the cif file.", "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 0.8616 0.7232 0.5848 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 0.6946 0.3893 0.3049 1.0000\n Ga Ga6 1.0000 0.4377 0.8755 0.9169 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": "MoveTowardsAtomAction", "problem_id": "de8ebeef-c970-470c-a85a-8910dbe1d354", "mp_id": "mp-543036", "action_prompt": "Move the atom at index 48 towards the atom at index 4 by 0.4684 angstrom in the cif file.", "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 0.6582 0.6520 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 0.9220 0.7700 0.8735 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 0.7923 0.7802 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 0.7395 0.9278 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 0.5291 0.8652 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": "MoveTowardsAtomAction", "problem_id": "90f1a97d-7ee1-4950-b510-c626b7127280", "mp_id": "mp-543042", "action_prompt": "Move the atom at index 27 towards the atom at index 25 by 0.2746 angstrom in the cif file.", "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 0.3290 0.8907 0.7342 1.0000\n O O5 1.0000 0.2099 0.8506 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 0.2918 0.4274 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 0.9995 0.2970 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 0.0402 0.8211 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 0.1463 0.3855 0.5602 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4ad626b1-0d6b-47c9-a341-a60f8195adf2", "mp_id": "mp-554174", "action_prompt": "Move the atom at index 31 towards the atom at index 61 by 0.4475 angstrom in the cif file.", "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 0.9744 0.2434 0.0899 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 0.8267 0.6127 0.6297 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 0.7992 0.5149 0.7210 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": "MoveTowardsAtomAction", "problem_id": "e1ffa724-a754-4076-b50a-51c7754dec9b", "mp_id": "mp-554264", "action_prompt": "Move the atom at index 89 towards the atom at index 1 by 2.8295 angstrom in the cif file.", "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 0.1166 0.2500 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 0.2104 0.8927 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 0.9371 0.0486 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 0.9308 0.8883 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 0.8805 0.0857 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 0.4360 0.2303 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 0.5464 0.8152 0.8535 1.0000\n S S55 1.0000 0.2917 0.1132 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 0.0692 0.3883 0.8530 1.0000\n S S61 1.0000 0.3857 0.8941 0.3503 1.0000\n S S62 1.0000 0.7917 0.1132 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": "MoveTowardsAtomAction", "problem_id": "943482bd-06dc-4e6d-9bd8-f974dc5463ab", "mp_id": "mp-554383", "action_prompt": "Move the atom at index 3 towards the atom at index 32 by 1.0235 angstrom in the cif file.", "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 0.5713 0.4347 0.2733 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 0.2251 0.2050 0.3768 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 0.5985 0.3106 0.8080 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 0.1421 0.3914 0.9746 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 0.6421 0.6086 0.0254 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 0.5791 0.6658 0.1511 1.0000\n O O4 1.0000 0.0791 0.8342 0.6511 1.0000\n O O5 1.0000 0.0791 0.3342 0.8489 1.0000\n O O6 1.0000 0.5880 0.0290 0.8131 1.0000\n O O7 1.0000 0.0841 0.2510 0.0716 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 0.5841 0.7490 0.9284 1.0000\n O O12 1.0000 0.9730 0.5577 0.0139 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": "MoveTowardsAtomAction", "problem_id": "829cda10-e583-4400-970d-a52bb9d95ba5", "mp_id": "mp-554799", "action_prompt": "Move the atom at index 9 towards the atom at index 2 by 0.3848 angstrom in the cif file.", "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 0.0000 0.0000 1.0000\n F F1 1.0000 0.1901 0.6530 0.0902 1.0000\n F F2 1.0000 0.6901 0.8470 0.9098 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 0.1530 0.0902 1.0000\n F F8 1.0000 0.7617 0.3708 0.8461 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ee5a9b64-a513-4202-a6b6-299a430fb49e", "mp_id": "mp-554818", "action_prompt": "Move the atom at index 2 towards the atom at index 21 by 2.5304 angstrom in the cif file.", "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 0.1528 0.1528 0.1528 1.0000\n K K2 1.0000 0.8472 0.8472 0.8472 1.0000\n Te Te1 1.0000 0.4872 0.5942 0.3570 1.0000\n Te Te2 1.0000 0.1215 0.6345 0.3528 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 0.9556 0.4521 0.3491 1.0000\n O O2 1.0000 0.3491 0.9556 0.4521 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 0.6570 0.0624 0.1475 1.0000\n O O6 1.0000 0.1475 0.6570 0.0624 1.0000\n O O7 1.0000 0.0624 0.1475 0.6570 1.0000\n O O8 1.0000 0.0444 0.5479 0.6509 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 0.6509 0.0444 0.5479 1.0000\n F F1 1.0000 0.6503 0.6503 0.6503 1.0000\n F F2 1.0000 0.3497 0.3497 0.3497 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "01d3d932-0e04-4dba-8025-93d6ab0934fc", "mp_id": "mp-555198", "action_prompt": "Move the atom at index 28 towards the atom at index 29 by 2.6726 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.0000 0.0000 0.3498 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 0.0000 0.5000 0.5000 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 0.1332 0.2663 0.2500 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 0.3333 0.6667 0.5866 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 0.7667 0.2333 0.3834 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 0.3390 0.1695 0.5727 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": "MoveTowardsAtomAction", "problem_id": "a8d10d05-d29a-4f1f-a01c-e19b0968c0e8", "mp_id": "mp-555534", "action_prompt": "Move the atom at index 11 towards the atom at index 46 by 2.0045 angstrom in the cif file.", "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 0.6129 0.1625 0.5846 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 0.5201 0.1775 0.9504 1.0000\n O O4 1.0000 0.6657 0.1865 0.6623 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 0.8135 0.4792 0.6623 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 0.6574 0.4799 0.9504 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 0.8225 0.3426 0.9504 1.0000\n O O26 1.0000 0.5208 0.3343 0.6623 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": "MoveTowardsAtomAction", "problem_id": "a486341c-4833-4dd7-884d-cfd671789ec1", "mp_id": "mp-555790", "action_prompt": "Move the atom at index 15 towards the atom at index 0 by 2.2465 angstrom in the cif file.", "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 0.2636 0.7364 0.5000 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 0.0353 0.1415 0.4648 1.0000\n O O3 1.0000 0.2050 0.2085 0.9910 1.0000\n O O4 1.0000 0.4366 0.7405 0.4336 1.0000\n O O5 1.0000 0.9941 0.5816 0.2449 1.0000\n O O6 1.0000 0.5360 0.5826 0.6080 1.0000\n O O7 1.0000 0.8585 0.9647 0.5352 1.0000\n O O8 1.0000 0.7915 0.7950 0.0090 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "079d442e-c844-4907-bffc-e166f1cb9bcb", "mp_id": "mp-556185", "action_prompt": "Move the atom at index 5 towards the atom at index 7 by 2.0837 angstrom in the cif file.", "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 0.5755 0.4245 0.2500 1.0000\n Ti Ti1 1.0000 0.9484 0.0516 0.2500 1.0000\n Ti Ti2 1.0000 0.1107 0.6686 0.6544 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": "MoveTowardsAtomAction", "problem_id": "777fa867-9231-4ba8-b22b-6ed8e6e8667a", "mp_id": "mp-556236", "action_prompt": "Move the atom at index 27 towards the atom at index 3 by 2.3675 angstrom in the cif file.", "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 0.1465 0.8535 0.9376 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 0.3696 0.2486 0.7222 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 0.7069 0.8535 0.9376 1.0000\n O O22 1.0000 0.1465 0.2931 0.9376 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": "MoveTowardsAtomAction", "problem_id": "86cbc1c7-7b75-4862-a20c-30a7ed2a9346", "mp_id": "mp-556319", "action_prompt": "Move the atom at index 3 towards the atom at index 10 by 1.8462 angstrom in the cif file.", "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 0.6547 0.2841 0.3090 1.0000\n O O1 1.0000 0.2282 0.2776 0.9895 1.0000\n O O2 1.0000 0.3926 0.5936 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 0.5372 0.2849 0.3788 1.0000\n O O6 1.0000 0.7725 0.7296 0.3773 1.0000\n O O7 1.0000 0.6581 0.0150 0.0452 1.0000\n O O8 1.0000 0.9050 0.4192 0.6731 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "64c765db-bdca-404a-92fd-a0273c0bcd5c", "mp_id": "mp-556404", "action_prompt": "Move the atom at index 0 towards the atom at index 32 by 0.4791 angstrom in the cif file.", "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 0.2271 0.9169 0.6343 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 0.2594 0.6653 0.1638 1.0000\n Na Na7 1.0000 0.2391 0.4202 0.9126 1.0000\n Na Na8 1.0000 0.2609 0.4202 0.4126 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 0.9276 0.6517 0.4046 1.0000\n O O9 1.0000 0.4308 0.8504 0.5567 1.0000\n O O10 1.0000 0.7107 0.4031 0.4599 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 0.7170 0.7122 0.1517 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 0.3527 0.6139 0.3511 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 0.0003 0.5085 0.2591 1.0000\n F F7 1.0000 0.5003 0.4915 0.2409 1.0000\n F F8 1.0000 0.5017 0.9993 0.7359 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "44dfd017-ab77-4621-a4f0-4752615dde0b", "mp_id": "mp-557059", "action_prompt": "Move the atom at index 68 towards the atom at index 85 by 1.4150 angstrom in the cif file.", "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 0.3445 0.2075 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 0.2777 0.8390 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 0.4639 0.1275 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 0.3944 0.7868 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 0.6011 0.8554 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 0.0634 0.1216 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": "MoveTowardsAtomAction", "problem_id": "74939631-5059-4894-94d5-b2f5517b365d", "mp_id": "mp-557180", "action_prompt": "Move the atom at index 36 towards the atom at index 34 by 1.0014 angstrom in the cif file.", "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 0.2308 0.3994 0.3630 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 0.1774 0.9229 0.3641 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 0.6901 0.5178 0.6205 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": "MoveTowardsAtomAction", "problem_id": "c4e18208-d80c-4b37-8ee1-9a7f13e82874", "mp_id": "mp-557215", "action_prompt": "Move the atom at index 8 towards the atom at index 3 by 2.0101 angstrom in the cif file.", "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 0.0025 0.1234 0.1733 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 0.0025 0.3766 0.8267 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4686 0.2048 0.3432 1.0000\n O O2 1.0000 0.1293 0.8827 0.6457 1.0000\n O O3 1.0000 0.1586 0.1128 0.8849 1.0000\n O O4 1.0000 0.1293 0.6173 0.3543 1.0000\n O O5 1.0000 0.8707 0.1173 0.3543 1.0000\n O O6 1.0000 0.6776 0.5190 0.2096 1.0000\n O O7 1.0000 0.8414 0.8872 0.1151 1.0000\n O O8 1.0000 0.1586 0.3872 0.1151 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 0.3224 0.4810 0.7904 1.0000\n O O12 1.0000 0.6776 0.9810 0.7904 1.0000\n O O13 1.0000 0.8707 0.3827 0.6457 1.0000\n O O14 1.0000 0.8414 0.6128 0.8849 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e63ea37a-14e5-4f71-8331-b32d9f03e8a7", "mp_id": "mp-557266", "action_prompt": "Move the atom at index 6 towards the atom at index 9 by 2.6949 angstrom in the cif file.", "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 0.5000 0.0000 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 0.4873 0.8617 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 0.4326 0.9288 1.0000\n O O8 1.0000 0.9157 0.9326 0.5712 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f10d2606-040b-4fd8-8715-2bc3b207ceb6", "mp_id": "mp-557389", "action_prompt": "Move the atom at index 15 towards the atom at index 11 by 2.2491 angstrom in the cif file.", "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 0.6652 0.7264 0.6436 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 0.8419 0.6964 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 0.8282 0.8758 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 0.8490 0.6072 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": "MoveTowardsAtomAction", "problem_id": "f5ca3231-9b38-42ca-bc49-e407296afbdb", "mp_id": "mp-557574", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 0.2827 angstrom in the cif file.", "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 0.5166 0.8004 0.7262 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 0.3833 0.1568 0.2694 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 0.9291 0.3402 0.0000 1.0000\n S S5 1.0000 0.4291 0.6598 0.5000 1.0000\n S S6 1.0000 0.8739 0.2892 0.5000 1.0000\n S S7 1.0000 0.3739 0.7108 0.0000 1.0000\n S S8 1.0000 0.8833 0.8432 0.2306 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "070aab61-09c1-45a4-b3f4-3dbb2dc1a194", "mp_id": "mp-557589", "action_prompt": "Move the atom at index 0 towards the atom at index 19 by 1.6894 angstrom in the cif file.", "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 0.3061 0.1778 0.1653 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 0.0845 0.6347 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 0.9155 0.3653 1.0000\n P P6 1.0000 0.4898 0.4155 0.3653 1.0000\n P P7 1.0000 0.2505 0.7500 0.5000 1.0000\n P P8 1.0000 0.7495 0.2500 0.5000 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 0.9373 0.3739 1.0000\n O O4 1.0000 0.4493 0.7976 0.4174 1.0000\n O O5 1.0000 0.3231 0.0029 0.3989 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 0.9971 0.6011 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 0.0627 0.6261 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 0.1576 0.4506 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 0.8424 0.5494 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": "MoveTowardsAtomAction", "problem_id": "ef53f37c-f246-4e18-97b0-5b53e7a8f107", "mp_id": "mp-557752", "action_prompt": "Move the atom at index 7 towards the atom at index 12 by 2.1634 angstrom in the cif file.", "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 0.5000 0.0000 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 0.5456 0.2407 1.0000\n O O1 1.0000 0.4567 0.6223 0.1168 1.0000\n O O2 1.0000 0.3886 0.5410 0.6227 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": "MoveTowardsAtomAction", "problem_id": "ee13223e-36d6-409b-8892-f5d0faceba6c", "mp_id": "mp-557824", "action_prompt": "Move the atom at index 2 towards the atom at index 24 by 1.7778 angstrom in the cif file.", "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 0.8609 0.3670 0.4803 1.0000\n Rb Rb3 1.0000 0.3449 0.7317 0.3641 1.0000\n Rb Rb4 1.0000 0.1391 0.6330 0.5198 1.0000\n Rb Rb5 1.0000 0.7838 0.2162 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 0.3119 0.0027 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 0.2009 0.2780 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 0.9351 0.0022 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 0.3822 0.9494 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 0.4552 0.7226 0.4823 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "52d07ae9-1de2-438d-adc8-4baf1d9a9a80", "mp_id": "mp-557864", "action_prompt": "Move the atom at index 46 towards the atom at index 19 by 1.2010 angstrom in the cif file.", "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 0.6430 0.6740 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 0.4308 0.5895 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 0.7858 0.5128 0.6347 1.0000\n C C14 1.0000 0.3046 0.2524 0.4845 1.0000\n C C15 1.0000 0.7713 0.0793 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 0.4556 0.8732 0.6884 1.0000\n Se Se3 1.0000 0.5444 0.1268 0.3116 1.0000\n Se Se4 1.0000 0.8902 0.7793 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 0.2950 0.5361 0.6174 1.0000\n O O4 1.0000 0.8774 0.4094 0.6333 1.0000\n O O5 1.0000 0.2372 0.5463 0.8799 1.0000\n O O6 1.0000 0.1226 0.5906 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 0.7277 0.7970 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 0.1939 0.8669 0.4683 1.0000\n O O15 1.0000 0.4546 0.2169 0.8024 1.0000\n O O16 1.0000 0.8061 0.1331 0.5317 1.0000\n O O17 1.0000 0.1524 0.2347 0.0923 1.0000\n O O18 1.0000 0.7628 0.4537 0.1201 1.0000\n O O19 1.0000 0.7050 0.4639 0.3826 1.0000\n O O20 1.0000 0.7787 0.4140 0.8795 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ba9452c7-0383-4eff-9d74-4729cc347b19", "mp_id": "mp-557961", "action_prompt": "Move the atom at index 18 towards the atom at index 25 by 2.8031 angstrom in the cif file.", "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 0.7033 0.2441 0.7500 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 0.5408 0.2967 0.7500 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 0.6011 0.6533 0.6321 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": "MoveTowardsAtomAction", "problem_id": "8f09b958-0d38-4052-9e02-ff20994cfb56", "mp_id": "mp-558023", "action_prompt": "Move the atom at index 19 towards the atom at index 24 by 1.1043 angstrom in the cif file.", "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 0.5086 0.5086 0.7447 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 0.9243 0.9243 0.6169 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 0.5686 0.0825 0.4366 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 0.4762 0.0508 0.6665 1.0000\n O O4 1.0000 0.1655 0.6573 0.5702 1.0000\n O O5 1.0000 0.8334 0.8334 0.5089 1.0000\n O O6 1.0000 0.3394 0.3394 0.3601 1.0000\n O O7 1.0000 0.3259 0.9312 0.8091 1.0000\n O O8 1.0000 0.7263 0.2389 0.8904 1.0000\n O O9 1.0000 0.6573 0.1655 0.5702 1.0000\n O O10 1.0000 0.6741 0.0688 0.1909 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 0.9765 0.9765 0.3455 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 0.0235 0.0235 0.6545 1.0000\n O O22 1.0000 0.8828 0.8828 0.8678 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cb94ab23-2120-4277-9adc-0e105c5bb5f1", "mp_id": "mp-558368", "action_prompt": "Move the atom at index 0 towards the atom at index 5 by 2.1855 angstrom in the cif file.", "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 0.8907 0.6115 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 0.9595 0.1458 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 0.0405 0.8542 1.0000\n S S5 1.0000 0.7500 0.2000 0.3382 1.0000\n S S6 1.0000 0.2500 0.8000 0.6618 1.0000\n Cl Cl1 1.0000 0.2500 0.4043 0.8979 1.0000\n Cl Cl2 1.0000 0.7500 0.5957 0.1021 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "6452254b-e074-4ca9-96b9-797cc1a18ecd", "mp_id": "mp-558382", "action_prompt": "Move the atom at index 8 towards the atom at index 3 by 2.1603 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Li Li2 1.0000 0.1749 0.8251 0.2500 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.8251 0.1749 0.7500 1.0000\n S S1 1.0000 0.1466 0.8534 0.7500 1.0000\n S S2 1.0000 0.8534 0.1466 0.2500 1.0000\n O O1 1.0000 0.7452 0.8208 0.2500 1.0000\n O O2 1.0000 0.1792 0.2548 0.2500 1.0000\n O O3 1.0000 0.8313 0.1687 0.7747 1.0000\n O O4 1.0000 0.2548 0.1792 0.7500 1.0000\n O O5 1.0000 0.7492 0.2508 0.0557 1.0000\n O O6 1.0000 0.8208 0.7452 0.7500 1.0000\n O O7 1.0000 0.2508 0.7492 0.5557 1.0000\n O O8 1.0000 0.2508 0.7492 0.9443 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bf9cc1e5-bb2c-4780-8676-b4d6f2597538", "mp_id": "mp-559140", "action_prompt": "Move the atom at index 2 towards the atom at index 0 by 2.1580 angstrom in the cif file.", "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 0.9922 0.9833 0.2132 1.0000\n Mo Mo2 1.0000 0.5078 0.4833 0.7132 1.0000\n Mo Mo3 1.0000 0.2476 0.2521 0.6471 1.0000\n Mo Mo4 1.0000 0.4922 0.5167 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": "MoveTowardsAtomAction", "problem_id": "529ca432-26f8-43ce-bb40-64791a9ec949", "mp_id": "mp-559223", "action_prompt": "Move the atom at index 8 towards the atom at index 21 by 2.8719 angstrom in the cif file.", "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 0.6037 0.5000 0.2500 1.0000\n Gd Gd2 1.0000 0.3963 0.5000 0.7500 1.0000\n H H1 1.0000 0.9197 0.0353 0.3026 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 0.0853 0.3950 0.3303 1.0000\n H H5 1.0000 0.9197 0.9647 0.1974 1.0000\n H H6 1.0000 0.9147 0.3950 0.8303 1.0000\n H H7 1.0000 0.3042 0.7535 0.5722 1.0000\n H H8 1.0000 0.9147 0.6050 0.6697 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 0.1146 0.1333 0.1785 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 0.3896 0.0331 0.5132 1.0000\n C C6 1.0000 0.6104 0.9669 0.4868 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 0.0165 0.0000 0.2500 1.0000\n N N2 1.0000 0.9835 0.0000 0.7500 1.0000\n O O1 1.0000 0.3888 0.3368 0.1698 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 0.7233 0.3830 0.4794 1.0000\n O O8 1.0000 0.6609 0.2332 0.9292 1.0000\n O O9 1.0000 0.6609 0.7668 0.5708 1.0000\n O O10 1.0000 0.7233 0.6170 0.0206 1.0000\n O O11 1.0000 0.2772 0.8826 0.6173 1.0000\n O O12 1.0000 0.3391 0.2332 0.4292 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 0.9904 0.5000 0.2500 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": "MoveTowardsAtomAction", "problem_id": "9ef18f58-2634-485f-b31e-e5b1b676a1a0", "mp_id": "mp-559929", "action_prompt": "Move the atom at index 24 towards the atom at index 11 by 2.7143 angstrom in the cif file.", "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 0.7624 0.7624 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 0.6667 0.3333 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 0.7858 0.4296 0.1592 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": "MoveTowardsAtomAction", "problem_id": "ba56e1ed-a6a7-4a0c-a9c5-795e7cbc713e", "mp_id": "mp-560091", "action_prompt": "Move the atom at index 20 towards the atom at index 6 by 1.9149 angstrom in the cif file.", "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 0.2500 0.5333 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 0.6849 0.6483 0.6533 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": "MoveTowardsAtomAction", "problem_id": "8586af8f-542b-4521-b372-cfd78f299f05", "mp_id": "mp-560380", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 2.8498 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Ru Ru1 1.0000 0.7164 0.3954 0.3954 1.0000\n Ru Ru2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru3 1.0000 0.5869 0.5869 0.5869 1.0000\n O O1 1.0000 0.2185 0.2185 0.6925 1.0000\n O O2 1.0000 0.6125 0.1474 0.6125 1.0000\n O O3 1.0000 0.8526 0.3875 0.3875 1.0000\n O O4 1.0000 0.6125 0.6125 0.1474 1.0000\n O O5 1.0000 0.3875 0.3875 0.8526 1.0000\n O O6 1.0000 0.7815 0.7815 0.3075 1.0000\n O O7 1.0000 0.6925 0.2185 0.2185 1.0000\n O O8 1.0000 0.2185 0.6925 0.2185 1.0000\n O O9 1.0000 0.7815 0.3075 0.7815 1.0000\n O O10 1.0000 0.3875 0.8526 0.3875 1.0000\n O O11 1.0000 0.1474 0.6125 0.6125 1.0000\n O O12 1.0000 0.3075 0.7815 0.7815 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c0fa750a-cd5d-472b-8923-53178af00f01", "mp_id": "mp-560535", "action_prompt": "Move the atom at index 25 towards the atom at index 17 by 0.6849 angstrom in the cif file.", "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 0.0200 0.5914 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 0.1990 0.6513 0.5269 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": "MoveTowardsAtomAction", "problem_id": "81ceffc7-bb68-4cd2-b4a8-aefdd9ad7b8a", "mp_id": "mp-560605", "action_prompt": "Move the atom at index 2 towards the atom at index 7 by 1.2221 angstrom in the cif file.", "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 0.1983 0.7323 0.1042 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 0.2491 0.2491 0.7490 1.0000\n O O5 1.0000 0.5000 0.0000 0.2492 1.0000\n O O6 1.0000 0.2491 0.2491 0.2510 1.0000\n O O7 1.0000 0.7509 0.7509 0.2510 1.0000\n O O8 1.0000 0.7509 0.7509 0.7490 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "618df1b3-c2ed-4717-97b2-502080be9b37", "mp_id": "mp-560751", "action_prompt": "Move the atom at index 46 towards the atom at index 18 by 1.6613 angstrom in the cif file.", "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 0.2126 0.3587 0.4836 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 0.1862 0.3078 0.8483 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 0.0761 0.0761 0.5000 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 0.6972 0.5129 0.6970 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 0.3587 0.2126 0.5164 1.0000\n O O36 1.0000 0.3078 0.1862 0.1517 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "05bb0dcf-c140-4b1d-b2f7-4919289e4e46", "mp_id": "mp-560754", "action_prompt": "Move the atom at index 16 towards the atom at index 33 by 2.6886 angstrom in the cif file.", "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 0.7719 0.2603 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 0.8949 0.7397 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 0.6441 0.7317 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": "MoveTowardsAtomAction", "problem_id": "b7c236a3-7cf8-48d8-aa50-975caf701a9a", "mp_id": "mp-561641", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 2.4087 angstrom in the cif file.", "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 0.2753 0.5949 0.3500 1.0000\n S S2 1.0000 0.8860 0.4987 0.4188 1.0000\n S S3 1.0000 0.7513 0.3640 0.0535 1.0000\n S S4 1.0000 0.4987 0.8860 0.1965 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 0.3640 0.7513 0.8312 1.0000\n S S8 1.0000 0.8312 0.0535 0.3640 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "24c7dbaf-5161-446d-a09f-851727d28c52", "mp_id": "mp-567492", "action_prompt": "Move the atom at index 17 towards the atom at index 14 by 2.1882 angstrom in the cif file.", "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 0.8140 0.6566 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 0.5000 0.6437 1.0000\n C C3 1.0000 0.5000 0.0000 0.5000 1.0000\n C C4 1.0000 0.5000 0.5000 0.3563 1.0000\n C C5 1.0000 0.0000 0.0000 0.8563 1.0000\n C C6 1.0000 0.5000 0.0000 0.2090 1.0000\n C C7 1.0000 0.0000 0.5000 0.0000 1.0000\n C C8 1.0000 0.0000 0.5000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1bbb0053-4aee-47c3-9a5f-a419125da35a", "mp_id": "mp-567540", "action_prompt": "Move the atom at index 7 towards the atom at index 11 by 1.8595 angstrom in the cif file.", "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 0.2205 0.3258 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 0.9154 0.3367 1.0000\n Ga Ga6 1.0000 0.7500 0.0846 0.6633 1.0000\n Ga Ga7 1.0000 0.2500 0.6633 0.0846 1.0000\n Ga Ga8 1.0000 0.3364 0.1450 0.8550 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 0.7842 0.2158 1.0000\n Ga Ga13 1.0000 0.7500 0.3258 0.2205 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 0.9886 0.0114 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": "MoveTowardsAtomAction", "problem_id": "edd06097-ae3e-4ccb-be5c-2aabefa405ce", "mp_id": "mp-568306", "action_prompt": "Move the atom at index 6 towards the atom at index 1 by 1.0251 angstrom in the cif file.", "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 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.1477 0.4351 0.8072 1.0000\n Mg Mg3 1.0000 0.8523 0.5649 0.1928 1.0000\n Mg Mg4 1.0000 0.0855 0.8728 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 0.4000 0.2676 0.6865 1.0000\n Si Si3 1.0000 0.3088 0.2379 0.1082 1.0000\n Si Si4 1.0000 0.2864 0.8662 0.0807 1.0000\n Si Si5 1.0000 0.6912 0.7621 0.8918 1.0000\n Si Si6 1.0000 0.7136 0.1338 0.9193 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "13dffbe2-6f26-409a-a4c1-ae2fe3710045", "mp_id": "mp-568716", "action_prompt": "Move the atom at index 0 towards the atom at index 13 by 2.1990 angstrom in the cif file.", "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 0.7049 0.8208 0.5845 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 0.7500 0.3775 0.6069 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 0.7500 0.6213 0.7070 1.0000\n Ag Ag6 1.0000 0.2500 0.6186 0.5931 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 0.2500 0.8625 0.6933 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": "MoveTowardsAtomAction", "problem_id": "8d52dec1-d672-4cf1-8f9c-cacd66ea6ca4", "mp_id": "mp-568757", "action_prompt": "Move the atom at index 4 towards the atom at index 38 by 1.4822 angstrom in the cif file.", "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 0.3019 0.5891 0.9102 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 0.8484 0.6516 0.3484 1.0000\n As As13 1.0000 0.2669 0.2669 0.2669 1.0000\n As As14 1.0000 0.7331 0.7331 0.7331 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 0.5442 0.6874 0.4619 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 0.8126 0.9619 0.5442 1.0000\n Cl Cl16 1.0000 0.6874 0.4619 0.5442 1.0000\n Cl Cl17 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl18 1.0000 0.0000 0.5000 0.5000 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 0.0442 0.8126 0.5381 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": "MoveTowardsAtomAction", "problem_id": "e23bedbb-06eb-4f6a-abad-8956547481d2", "mp_id": "mp-570044", "action_prompt": "Move the atom at index 5 towards the atom at index 15 by 0.7073 angstrom in the cif file.", "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 0.3365 0.0887 0.8771 1.0000\n Nb Nb3 1.0000 0.0887 0.3365 0.3771 1.0000\n Nb Nb4 1.0000 0.9113 0.6635 0.8771 1.0000\n I I1 1.0000 0.2587 0.2322 0.0318 1.0000\n I I2 1.0000 0.3088 0.7846 0.4094 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": "MoveTowardsAtomAction", "problem_id": "a1306ac6-8e4d-4a20-92b3-b9a45d396f7f", "mp_id": "mp-571428", "action_prompt": "Move the atom at index 6 towards the atom at index 0 by 1.2230 angstrom in the cif file.", "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 0.0000 0.0000 0.6667 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 0.5000 0.0000 0.7924 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.8743 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.4591 1.0000\n Ni Ni4 1.0000 0.0000 0.2833 0.7611 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 0.0000 0.5000 0.5409 1.0000\n Ni Ni9 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.6133 0.2267 0.0000 1.0000\n B B2 1.0000 0.7733 0.3867 0.3333 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 0.3867 0.6133 0.6667 1.0000\n B B6 1.0000 0.3867 0.7733 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1114c148-4da2-4b08-8fc1-9787dfaa86d1", "mp_id": "mp-571566", "action_prompt": "Move the atom at index 4 towards the atom at index 2 by 0.1373 angstrom in the cif file.", "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 0.3333 0.6667 0.2089 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 0.3397 0.6603 0.0503 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 0.6667 0.3333 0.1253 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9f495116-8ed0-44ff-b60d-90d496e37810", "mp_id": "mp-5730", "action_prompt": "Move the atom at index 2 towards the atom at index 8 by 1.9422 angstrom in the cif file.", "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 0.9335 0.1762 0.8205 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 0.9062 0.1230 0.9513 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 0.2334 0.1553 0.3792 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 0.0365 0.0784 0.8719 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 0.0002 0.5716 0.7152 1.0000\n O O9 1.0000 0.7152 0.0002 0.5716 1.0000\n O O10 1.0000 0.2152 0.0716 0.5002 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 0.1352 0.2759 0.3500 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 0.7362 0.3238 0.4033 1.0000\n O O20 1.0000 0.4033 0.7362 0.3238 1.0000\n O O21 1.0000 0.3238 0.4033 0.7362 1.0000\n O O22 1.0000 0.8238 0.2362 0.9033 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": "MoveTowardsAtomAction", "problem_id": "170a673d-deb4-4cf5-9816-07e047545fb8", "mp_id": "mp-574339", "action_prompt": "Move the atom at index 13 towards the atom at index 10 by 2.1957 angstrom in the cif file.", "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 0.9496 0.9496 0.9496 1.0000\n Y Y2 1.0000 0.1472 0.1472 0.1472 1.0000\n Y Y3 1.0000 0.0504 0.0504 0.0504 1.0000\n Y Y4 1.0000 0.8528 0.8528 0.8528 1.0000\n Ni Ni1 1.0000 0.7218 0.7218 0.7218 1.0000\n Ni Ni2 1.0000 0.3883 0.3883 0.3883 1.0000\n Ni Ni3 1.0000 0.3900 0.8911 0.3900 1.0000\n Ni Ni4 1.0000 0.6117 0.6117 0.6117 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 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 0.2782 0.2782 0.2782 1.0000\n Ni Ni10 1.0000 0.5136 0.4515 0.5136 1.0000\n Ni Ni11 1.0000 0.8911 0.3900 0.3900 1.0000\n Ni Ni12 1.0000 0.5000 0.0000 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": "MoveTowardsAtomAction", "problem_id": "52e2edb6-6b48-47ca-92b3-d67856451449", "mp_id": "mp-581471", "action_prompt": "Move the atom at index 11 towards the atom at index 2 by 2.1904 angstrom in the cif file.", "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 0.1438 0.1077 0.8655 1.0000\n Co Co3 1.0000 0.6438 0.3655 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 0.1438 0.3923 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 0.7764 0.6525 0.4833 1.0000\n B B3 1.0000 0.3533 0.9112 0.0469 1.0000\n B B4 1.0000 0.1467 0.0468 0.5888 1.0000\n B B5 1.0000 0.1467 0.4532 0.9112 1.0000\n B B6 1.0000 0.6467 0.4112 0.5468 1.0000\n B B7 1.0000 0.6467 0.0888 0.9532 1.0000\n B B8 1.0000 0.3533 0.5888 0.4531 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "79dfba65-ef60-4e57-be76-c1db81c84858", "mp_id": "mp-582081", "action_prompt": "Move the atom at index 73 towards the atom at index 20 by 2.6248 angstrom in the cif file.", "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 0.2586 0.4178 0.2500 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 0.3443 0.7787 0.3859 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": "MoveTowardsAtomAction", "problem_id": "f1f0e931-33e6-4b9e-b936-40c7c76d0146", "mp_id": "mp-582587", "action_prompt": "Move the atom at index 21 towards the atom at index 59 by 2.4372 angstrom in the cif file.", "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 0.7941 0.3676 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 0.0985 0.3421 0.7565 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 0.9852 0.3495 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 0.9122 0.2029 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": "MoveTowardsAtomAction", "problem_id": "cce444fb-0fb5-4ae1-b931-2bf080274689", "mp_id": "mp-603694", "action_prompt": "Move the atom at index 3 towards the atom at index 23 by 0.5114 angstrom in the cif file.", "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 0.5608 0.1496 0.6620 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 0.6302 0.9805 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 0.6498 0.0195 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 0.3308 0.0273 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": "MoveTowardsAtomAction", "problem_id": "2b85a171-5cc2-473d-b92e-1a08b542fbc4", "mp_id": "mp-607525", "action_prompt": "Move the atom at index 15 towards the atom at index 12 by 2.0210 angstrom in the cif file.", "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 0.1953 0.4027 0.0410 1.0000\n Cd Cd4 1.0000 0.5999 0.1886 0.6849 1.0000\n Cd Cd5 1.0000 0.5677 0.3733 0.4423 1.0000\n Cd Cd6 1.0000 0.9436 0.8783 0.1585 1.0000\n Cd Cd7 1.0000 0.0564 0.1217 0.8415 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": "MoveTowardsAtomAction", "problem_id": "436394be-7d68-4e8f-bf02-0fcac0019a0e", "mp_id": "mp-608206", "action_prompt": "Move the atom at index 15 towards the atom at index 1 by 2.9695 angstrom in the cif file.", "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 0.2191 0.0000 0.2883 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 0.5945 0.0000 0.4770 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "32702c3d-1102-4f68-98b5-52b2e6b93a8b", "mp_id": "mp-6112", "action_prompt": "Move the atom at index 13 towards the atom at index 4 by 0.2612 angstrom in the cif file.", "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 0.7930 0.5859 0.0405 1.0000\n K K3 1.0000 0.2070 0.4141 0.5405 1.0000\n K K4 1.0000 0.5859 0.7930 0.9595 1.0000\n K K5 1.0000 0.2070 0.4141 0.9595 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 0.4141 0.2070 0.0405 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 0.8573 0.7551 0.7585 1.0000\n Na Na3 1.0000 0.1152 0.8848 0.2500 1.0000\n Na Na4 1.0000 0.7696 0.8848 0.2500 1.0000\n Na Na5 1.0000 0.8848 0.1152 0.7500 1.0000\n Na Na6 1.0000 0.1152 0.2304 0.2500 1.0000\n Ga Ga1 1.0000 0.3333 0.6667 0.2500 1.0000\n Ga Ga2 1.0000 0.6667 0.3333 0.7500 1.0000\n Sb Sb1 1.0000 0.4815 0.9631 0.2500 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 0.0369 0.5185 0.2500 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 0.0000 0.0000 0.0000 1.0000\n Sb Sb8 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "26e38384-91f2-4fb3-a6c5-20c49f481a88", "mp_id": "mp-613327", "action_prompt": "Move the atom at index 8 towards the atom at index 2 by 0.2325 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 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 0.0000 0.6158 0.8842 1.0000\n W W1 1.0000 0.5000 0.1779 0.3221 1.0000\n W W2 1.0000 0.5000 0.6779 0.1779 1.0000\n W W3 1.0000 0.4734 0.3520 0.7988 1.0000\n W W4 1.0000 0.5000 0.8221 0.6779 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f102cfc8-2356-4197-a786-eedfc1d48a73", "mp_id": "mp-616210", "action_prompt": "Move the atom at index 0 towards the atom at index 12 by 1.3937 angstrom in the cif file.", "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 0.1380 0.7047 0.2125 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 0.6965 0.6965 0.0000 1.0000\n In In3 1.0000 0.7259 0.2741 0.5000 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 0.8400 0.8400 0.5000 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 0.5373 0.8474 0.5000 1.0000\n In In10 1.0000 0.0000 0.0000 0.0000 1.0000\n In In11 1.0000 0.4627 0.1526 0.5000 1.0000\n Ni Ni1 1.0000 0.9061 0.0939 0.5000 1.0000\n Ni Ni2 1.0000 0.5563 0.2807 0.0000 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": "MoveTowardsAtomAction", "problem_id": "a2e2871f-821d-497a-a3da-fc107d07a4df", "mp_id": "mp-616407", "action_prompt": "Move the atom at index 11 towards the atom at index 14 by 1.2646 angstrom in the cif file.", "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 0.4013 0.3588 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 0.4752 0.5184 0.4528 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": "MoveTowardsAtomAction", "problem_id": "82659ce8-c67a-4532-b4e4-f221f0b12ce7", "mp_id": "mp-621964", "action_prompt": "Move the atom at index 21 towards the atom at index 25 by 2.3194 angstrom in the cif file.", "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 0.6807 0.8193 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 0.3135 0.6865 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 0.0319 0.0319 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 0.6816 0.1457 0.2081 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": "MoveTowardsAtomAction", "problem_id": "54e85570-66de-4e2f-84e2-78029cd650e6", "mp_id": "mp-6257", "action_prompt": "Move the atom at index 3 towards the atom at index 10 by 1.7219 angstrom in the cif file.", "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 0.6256 0.0970 0.7182 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 0.3368 0.0451 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": "MoveTowardsAtomAction", "problem_id": "dfcbac8f-8c31-4e62-9861-85e6efeb61c0", "mp_id": "mp-625744", "action_prompt": "Move the atom at index 12 towards the atom at index 0 by 1.8700 angstrom in the cif file.", "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 0.1268 0.0520 1.0000\n H H2 1.0000 0.5542 0.8732 0.9480 1.0000\n H H3 1.0000 0.7240 0.1035 0.3023 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 0.3010 0.8510 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 0.4935 0.5135 1.0000\n O O2 1.0000 0.4867 0.5065 0.4865 1.0000\n O O3 1.0000 0.8477 0.2780 0.7498 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 0.5637 0.2226 1.0000\n O O8 1.0000 0.7385 0.4193 0.7773 1.0000\n O O9 1.0000 0.2586 0.4363 0.7774 1.0000\n O O10 1.0000 0.2385 0.5807 0.2227 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "eaa2292d-3b80-4041-afcd-6f5e36870950", "mp_id": "mp-626565", "action_prompt": "Move the atom at index 8 towards the atom at index 13 by 0.4820 angstrom in the cif file.", "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 0.2353 0.2345 0.7691 1.0000\n Ti Ti2 1.0000 0.7655 0.7647 0.2309 1.0000\n Ti Ti3 1.0000 0.2173 0.2204 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 0.8117 0.8152 0.8571 1.0000\n H H1 1.0000 0.9767 0.3368 0.4022 1.0000\n H H2 1.0000 0.6632 0.0233 0.5978 1.0000\n H H3 1.0000 0.2888 0.2978 0.9419 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 0.1967 0.2011 0.6505 1.0000\n O O4 1.0000 0.7989 0.8033 0.3495 1.0000\n O O5 1.0000 0.1334 0.2227 0.3639 1.0000\n O O6 1.0000 0.7773 0.8666 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 0.2886 0.2937 0.8561 1.0000\n O O10 1.0000 0.7063 0.7114 0.1439 1.0000\n O O11 1.0000 0.2626 0.2749 0.5517 1.0000\n O O12 1.0000 0.7251 0.7374 0.4483 1.0000\n O O13 1.0000 0.2500 0.2520 0.2609 1.0000\n O O14 1.0000 0.7480 0.7500 0.7391 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "abee4ac0-f7f2-4ef7-83d2-4705dd08a3d7", "mp_id": "mp-630976", "action_prompt": "Move the atom at index 2 towards the atom at index 8 by 0.6048 angstrom in the cif file.", "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 0.8502 0.2570 1.0000\n In In2 1.0000 0.6498 0.3502 0.7570 1.0000\n In In3 1.0000 0.5922 0.3272 0.3005 1.0000\n In In4 1.0000 0.5000 1.0000 1e-06 1.0000\n In In5 1.0000 0.3502 0.6498 0.2430 1.0000\n In In6 1.0000 0.3502 0.6498 0.7570 1.0000\n In In7 1.0000 0.0000 0.5000 0.0000 1.0000\n In In8 1.0000 0.1498 0.1498 0.2570 1.0000\n In In9 1.0000 0.1498 0.1498 0.7430 1.0000\n In In10 1.0000 0.5000 1.0000 0.5000 1.0000\n In In11 1.0000 0.8502 0.8502 0.7430 1.0000\n In In12 1.0000 0.0000 0.5000 0.5000 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 0.1578 0.5000 1.0000\n Ir Ir4 1.0000 0.3422 0.3422 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b0dd90ca-975d-4fd5-8c1e-9df6739c97ac", "mp_id": "mp-637599", "action_prompt": "Move the atom at index 10 towards the atom at index 1 by 0.2392 angstrom in the cif file.", "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 0.2515 0.7515 0.0000 1.0000\n O O2 1.0000 0.2447 0.2553 0.5000 1.0000\n O O3 1.0000 0.7360 0.2486 0.0389 1.0000\n O O4 1.0000 0.5000 0.0000 0.0000 1.0000\n O O5 1.0000 0.7553 0.7447 0.5000 1.0000\n O O6 1.0000 0.2485 0.2515 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.5000 1.0000\n O O8 1.0000 0.7447 0.2447 0.5000 1.0000\n O O9 1.0000 0.2553 0.7553 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": "MoveTowardsAtomAction", "problem_id": "f5acff57-5433-4054-8678-d48fe347f7bf", "mp_id": "mp-639826", "action_prompt": "Move the atom at index 8 towards the atom at index 36 by 0.2027 angstrom in the cif file.", "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 0.4160 0.5994 0.5984 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 0.1772 0.6399 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": "MoveTowardsAtomAction", "problem_id": "c588128e-9de7-48bf-9583-48f0ec85b7e4", "mp_id": "mp-642315", "action_prompt": "Move the atom at index 22 towards the atom at index 15 by 2.2151 angstrom in the cif file.", "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 0.6746 0.8331 0.7721 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 0.2500 0.4541 0.2387 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 0.2500 0.7669 0.1258 1.0000\n Te Te8 1.0000 0.7500 0.9541 0.2613 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d37ef180-29a5-4b6a-8a8a-70b56c363dff", "mp_id": "mp-644221", "action_prompt": "Move the atom at index 6 towards the atom at index 2 by 0.5912 angstrom in the cif file.", "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 0.2292 0.9956 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 0.0371 0.1634 0.5456 1.0000\n H H6 1.0000 0.4629 0.1634 0.0456 1.0000\n H H7 1.0000 0.9399 0.7372 0.4508 1.0000\n H H8 1.0000 0.5371 0.8366 0.9544 1.0000\n H H9 1.0000 0.2035 0.3182 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 0.1493 0.1169 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 0.0163 0.5373 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 0.2632 0.8235 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": "MoveTowardsAtomAction", "problem_id": "01f4d095-7418-4dd3-bcc1-6b51b51c3f3c", "mp_id": "mp-644529", "action_prompt": "Move the atom at index 11 towards the atom at index 7 by 2.1565 angstrom in the cif file.", "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 0.8167 0.1833 0.0000 1.0000\n Co Co2 1.0000 0.8167 0.6335 0.0000 1.0000\n Co Co3 1.0000 0.5227 0.0931 0.2459 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 0.1833 0.3665 0.0000 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 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0a7c7452-3cd3-450a-af26-623164e6bdef", "mp_id": "mp-644741", "action_prompt": "Move the atom at index 4 towards the atom at index 7 by 0.3430 angstrom in the cif file.", "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 0.7500 0.7344 0.9517 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 0.2963 0.7712 0.4279 1.0000\n In In6 1.0000 0.2500 0.2656 0.0483 1.0000\n In In7 1.0000 0.2500 0.6738 0.6950 1.0000\n In In8 1.0000 0.7500 0.8262 0.1950 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": "MoveTowardsAtomAction", "problem_id": "ef428520-bba6-4d9b-8e17-3cd6b9d051fd", "mp_id": "mp-654225", "action_prompt": "Move the atom at index 29 towards the atom at index 14 by 0.5458 angstrom in the cif file.", "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 0.2500 0.9935 0.8737 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 0.2500 0.8025 0.6023 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 0.7500 0.0110 0.7030 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 0.2500 0.0073 0.5227 1.0000\n O O4 1.0000 0.4930 0.2123 0.9958 1.0000\n O O5 1.0000 0.2500 0.5733 0.6707 1.0000\n O O6 1.0000 0.0070 0.2123 0.9958 1.0000\n O O7 1.0000 0.9933 0.8794 0.7060 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 0.3096 0.8744 0.1745 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 0.5070 0.7123 0.5042 1.0000\n O O20 1.0000 0.7500 0.9927 0.4773 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 0.7500 0.0733 0.8293 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e243882e-14ba-4aa3-9254-6b207ffe0910", "mp_id": "mp-6653", "action_prompt": "Move the atom at index 2 towards the atom at index 7 by 0.4750 angstrom in the cif file.", "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 0.0546 0.0194 0.0194 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "8602833f-43e6-4966-b9ac-f89161b07519", "mp_id": "mp-667200", "action_prompt": "Move the atom at index 58 towards the atom at index 8 by 2.3668 angstrom in the cif file.", "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 0.5956 0.7355 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 0.7574 0.2877 0.7591 1.0000\n F F4 1.0000 0.4569 0.3375 0.6745 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "14507c29-9909-47e0-80ad-9d2374f130c2", "mp_id": "mp-669359", "action_prompt": "Move the atom at index 42 towards the atom at index 16 by 2.7474 angstrom in the cif file.", "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 0.7505 0.9591 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 0.7495 0.4591 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 0.6024 0.1788 0.7818 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": "MoveTowardsAtomAction", "problem_id": "f96be445-e95d-4b03-b20e-b81861c07746", "mp_id": "mp-669377", "action_prompt": "Move the atom at index 26 towards the atom at index 30 by 2.9754 angstrom in the cif file.", "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 0.6589 0.0108 0.5080 1.0000\n N N4 1.0000 0.5080 0.8224 0.6589 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 0.5489 0.9672 0.2534 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 0.2667 0.4442 0.3085 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 0.2534 0.2305 0.5489 1.0000\n N N16 1.0000 0.0195 0.9966 0.2828 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3218424a-2d13-41e1-9125-4dd65a4da83c", "mp_id": "mp-672228", "action_prompt": "Move the atom at index 1 towards the atom at index 15 by 2.6889 angstrom in the cif file.", "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 0.0943 0.5667 0.1843 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 0.0000 0.0839 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 0.0000 0.7824 0.7666 1.0000\n As As5 1.0000 0.0000 0.1024 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 0.5000 0.1724 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 0.5000 0.8276 0.1013 1.0000\n As As16 1.0000 0.0000 0.8977 0.9190 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "477100ce-3905-4e30-bf73-b9416759fc5e", "mp_id": "mp-672972", "action_prompt": "Move the atom at index 46 towards the atom at index 26 by 2.3075 angstrom in the cif file.", "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 0.7956 0.0378 0.1912 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 0.5469 0.2082 0.4126 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": "MoveTowardsAtomAction", "problem_id": "c5c4623a-e299-4f72-8688-b91f363cfefa", "mp_id": "mp-6745", "action_prompt": "Move the atom at index 5 towards the atom at index 14 by 2.8327 angstrom in the cif file.", "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 0.7415 0.2585 0.7500 1.0000\n Li Li2 1.0000 0.2585 0.7415 0.2500 1.0000\n Ga Ga1 1.0000 0.1014 0.8986 0.7500 1.0000\n Ga Ga2 1.0000 0.8986 0.1014 0.2500 1.0000\n Si Si1 1.0000 0.6129 0.7941 0.7624 1.0000\n Si Si2 1.0000 0.0973 0.1997 0.7388 1.0000\n Si Si3 1.0000 0.7941 0.6129 0.2624 1.0000\n Si Si4 1.0000 0.2059 0.3871 0.7376 1.0000\n O O1 1.0000 0.3558 0.3549 0.9486 1.0000\n O O2 1.0000 0.3549 0.3558 0.4486 1.0000\n O O3 1.0000 0.6442 0.6451 0.0514 1.0000\n O O4 1.0000 0.6451 0.6442 0.5514 1.0000\n O O5 1.0000 0.9704 0.8017 0.1440 1.0000\n O O6 1.0000 0.6273 0.1078 0.1715 1.0000\n O O7 1.0000 0.0296 0.1983 0.8560 1.0000\n O O8 1.0000 0.8017 0.9704 0.6440 1.0000\n O O9 1.0000 0.1983 0.0296 0.3560 1.0000\n O O10 1.0000 0.3727 0.8922 0.8285 1.0000\n O O11 1.0000 0.1078 0.6273 0.6715 1.0000\n O O12 1.0000 0.8922 0.3727 0.3285 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "154b2c8e-7c57-472a-908a-29c45faabda2", "mp_id": "mp-675118", "action_prompt": "Move the atom at index 23 towards the atom at index 10 by 1.0374 angstrom in the cif file.", "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 0.5002 0.0030 0.5498 1.0000\n O O5 1.0000 0.9980 0.5034 0.6504 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 0.3185 0.1857 0.2492 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 0.0005 0.5032 0.5500 1.0000\n O O18 1.0000 0.4988 0.0032 0.6499 1.0000\n O O19 1.0000 0.9967 0.5010 0.7514 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d64674e9-8867-4a26-b5c1-c7043df0b941", "mp_id": "mp-675519", "action_prompt": "Move the atom at index 0 towards the atom at index 36 by 2.8447 angstrom in the cif file.", "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 0.2907 0.6594 0.6337 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 0.7498 0.5002 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 0.0498 0.6999 0.1500 1.0000\n In In11 1.0000 0.1501 0.6002 0.4500 1.0000\n In In12 1.0000 0.4504 0.8000 0.3501 1.0000\n In In13 1.0000 0.4502 0.3001 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": "MoveTowardsAtomAction", "problem_id": "c14d9adc-1287-4542-9678-3fac12822dc5", "mp_id": "mp-675778", "action_prompt": "Move the atom at index 0 towards the atom at index 8 by 1.9840 angstrom in the cif file.", "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 0.0665 0.0665 0.1686 1.0000\n Y Y1 1.0000 0.5865 0.5865 0.2926 1.0000\n Y Y2 1.0000 0.4135 0.4135 0.7074 1.0000\n F F1 1.0000 0.2383 0.2383 0.3344 1.0000\n F F2 1.0000 0.0661 0.0661 0.7559 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": "MoveTowardsAtomAction", "problem_id": "619e2fed-b0f7-4c7c-b583-f00179d35f6a", "mp_id": "mp-676", "action_prompt": "Move the atom at index 5 towards the atom at index 2 by 1.3323 angstrom in the cif file.", "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 0.6250 0.7500 0.7500 1.0000\n Ca Ca2 1.0000 0.3750 0.2500 0.2500 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 0.8457 0.4052 0.4964 1.0000\n N N5 1.0000 0.9996 0.7500 0.0008 1.0000\n N N6 1.0000 0.2504 0.7500 0.4992 1.0000\n N N7 1.0000 0.3314 0.8870 0.5030 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": "MoveTowardsAtomAction", "problem_id": "47852992-6433-4746-88a6-1222a3e3c8e5", "mp_id": "mp-676275", "action_prompt": "Move the atom at index 20 towards the atom at index 0 by 2.3461 angstrom in the cif file.", "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 0.0533 0.0533 0.3080 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 0.6766 0.6766 0.4502 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 0.0157 0.0157 0.5499 1.0000\n F F7 1.0000 0.0222 0.0222 0.4069 1.0000\n F F8 1.0000 0.3438 0.3438 0.4804 1.0000\n F F9 1.0000 0.6782 0.6782 0.2539 1.0000\n F F10 1.0000 0.3724 0.3724 0.3097 1.0000\n F F11 1.0000 0.7022 0.7022 0.3537 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 0.1680 0.1680 0.2451 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": "MoveTowardsAtomAction", "problem_id": "d05d02d8-5bcf-4ae2-a868-e72b96cb762f", "mp_id": "mp-676816", "action_prompt": "Move the atom at index 6 towards the atom at index 0 by 0.6531 angstrom in the cif file.", "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 0.0517 0.6665 0.1456 1.0000\n F F2 1.0000 0.8018 0.5639 0.6302 1.0000\n F F3 1.0000 0.5974 0.0508 0.3363 1.0000\n F F4 1.0000 0.5361 0.3829 0.1010 1.0000\n F F5 1.0000 0.2508 0.8755 0.5371 1.0000\n F F6 1.0000 0.1417 0.3797 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": "MoveTowardsAtomAction", "problem_id": "d1a1a1f7-46e1-4ec1-a395-c4c4d7b4bc44", "mp_id": "mp-676881", "action_prompt": "Move the atom at index 23 towards the atom at index 0 by 2.8141 angstrom in the cif file.", "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 0.0327 0.8929 0.0890 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 0.5886 0.8193 0.9622 1.0000\n O O6 1.0000 0.9248 0.6945 0.7919 1.0000\n O O7 1.0000 0.1730 0.5760 0.9659 1.0000\n O O8 1.0000 0.5663 0.8314 0.4621 1.0000\n O O9 1.0000 0.4084 0.5670 0.1579 1.0000\n O O10 1.0000 0.5686 0.8038 0.1587 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 0.4114 0.1807 0.0378 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 0.6793 0.0574 0.2159 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": "MoveTowardsAtomAction", "problem_id": "43f11a79-d563-4b08-a3b9-219a730db671", "mp_id": "mp-677725", "action_prompt": "Move the atom at index 40 towards the atom at index 23 by 2.5355 angstrom in the cif file.", "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 0.0055 0.0055 0.6252 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 0.6527 0.6527 0.7047 1.0000\n La La6 1.0000 0.3368 0.3368 0.2933 1.0000\n La La7 1.0000 0.3304 0.3304 0.5384 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 0.3492 0.3492 0.6608 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 0.6664 0.6664 0.5846 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 0.7178 0.2002 0.7007 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 0.3633 0.8692 0.5334 1.0000\n O O10 1.0000 0.4617 0.9661 0.6360 1.0000\n O O11 1.0000 0.2002 0.7178 0.7007 1.0000\n O O12 1.0000 0.2920 0.8096 0.8004 1.0000\n O O13 1.0000 0.8573 0.8573 0.5561 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 0.7397 0.3561 0.4449 1.0000\n O O18 1.0000 0.9661 0.4617 0.6360 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": "MoveTowardsAtomAction", "problem_id": "85d393c5-0cc4-46f5-af5b-7a9cec9f1644", "mp_id": "mp-6800", "action_prompt": "Move the atom at index 4 towards the atom at index 9 by 1.3660 angstrom in the cif file.", "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 0.0000 0.0000 0.1803 1.0000\n K K2 1.0000 0.0000 0.0000 0.6803 1.0000\n Li Li1 1.0000 0.3333 0.6667 0.4932 1.0000\n Li Li2 1.0000 0.6667 0.3333 0.9932 1.0000\n S S1 1.0000 0.3508 0.5059 0.7652 1.0000\n S S2 1.0000 0.6667 0.3333 0.3831 1.0000\n O O1 1.0000 0.9402 0.3395 0.4380 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 0.3992 0.0598 0.4380 1.0000\n O O5 1.0000 0.3333 0.6667 0.7139 1.0000\n O O6 1.0000 0.6667 0.3333 0.2139 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": "MoveTowardsAtomAction", "problem_id": "b1a37781-f464-4646-835f-52f4f979e2f1", "mp_id": "mp-680260", "action_prompt": "Move the atom at index 22 towards the atom at index 56 by 1.9546 angstrom in the cif file.", "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 0.9656 0.9552 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 0.4869 0.8065 0.2311 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 0.9128 0.1253 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 0.4350 0.8345 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 0.8683 0.9347 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 0.3450 0.0688 0.6839 1.0000\n Ti Ti42 1.0000 0.2188 0.9806 0.4372 1.0000\n Ti Ti43 1.0000 0.4803 0.0913 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": "MoveTowardsAtomAction", "problem_id": "21573ae3-a776-4f95-a604-2938745645fc", "mp_id": "mp-684589", "action_prompt": "Move the atom at index 10 towards the atom at index 17 by 0.8783 angstrom in the cif file.", "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 0.2359 0.0310 0.7587 1.0000\n Bi Bi3 1.0000 0.7666 0.9620 0.7017 1.0000\n Bi Bi4 1.0000 0.7122 0.4408 0.7975 1.0000\n Bi Bi5 1.0000 0.0310 0.2359 0.2587 1.0000\n Bi Bi6 1.0000 0.4408 0.7122 0.2975 1.0000\n Bi Bi7 1.0000 0.5411 0.1989 0.2450 1.0000\n Bi Bi8 1.0000 0.9620 0.7666 0.2017 1.0000\n O O1 1.0000 0.2408 0.7639 0.0003 1.0000\n O O2 1.0000 0.9780 0.0223 0.9697 1.0000\n O O3 1.0000 0.5780 0.5782 0.6965 1.0000\n O O4 1.0000 0.1688 0.2919 0.5559 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 0.0223 0.9780 0.4697 1.0000\n O O8 1.0000 0.5401 0.4857 0.1436 1.0000\n O O9 1.0000 0.2919 0.1688 0.0559 1.0000\n O O10 1.0000 0.8644 0.6965 0.8607 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d98774db-e7a4-4ebb-8751-ca66ad120c4b", "mp_id": "mp-684710", "action_prompt": "Move the atom at index 7 towards the atom at index 20 by 0.9373 angstrom in the cif file.", "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 0.0464 0.4544 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 0.9536 0.5456 0.8499 1.0000\n Cu Cu6 1.0000 0.4457 0.5548 0.3476 1.0000\n Cu Cu7 1.0000 0.3477 0.6519 0.0436 1.0000\n Cu Cu8 1.0000 0.2235 0.7289 0.6529 1.0000\n Cu Cu9 1.0000 0.1509 0.8489 0.4488 1.0000\n Cu Cu10 1.0000 0.6505 0.8489 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 0.6523 0.3481 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 0.7437 0.2506 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": "MoveTowardsAtomAction", "problem_id": "284307b2-99b0-4437-8fa8-db9a10725747", "mp_id": "mp-685224", "action_prompt": "Move the atom at index 1 towards the atom at index 50 by 2.5729 angstrom in the cif file.", "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 0.4711 0.1113 0.1596 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 0.9973 0.4609 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 0.4968 0.5006 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 0.4940 0.4971 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 0.2457 0.2511 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 0.2487 0.2528 0.6513 1.0000\n S S22 1.0000 0.2655 0.7225 0.5515 1.0000\n S S23 1.0000 0.2482 0.7399 0.6527 1.0000\n S S24 1.0000 0.7332 0.2700 0.5505 1.0000\n S S25 1.0000 0.7377 0.7617 0.4492 1.0000\n S S26 1.0000 0.2515 0.2557 0.7487 1.0000\n S S27 1.0000 0.7214 0.2665 0.6542 1.0000\n S S28 1.0000 0.7554 0.7497 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 0.7567 0.7497 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 0.7283 0.2738 0.7481 1.0000\n S S35 1.0000 0.7579 0.7494 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": "MoveTowardsAtomAction", "problem_id": "addc18e5-2406-4c7e-bfd0-7f62041997db", "mp_id": "mp-685418", "action_prompt": "Move the atom at index 43 towards the atom at index 19 by 2.1583 angstrom in the cif file.", "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 0.3864 0.3864 0.0953 1.0000\n O O2 1.0000 0.3803 0.3803 0.2133 1.0000\n O O3 1.0000 0.3729 0.8417 0.0985 1.0000\n O O4 1.0000 0.8417 0.3729 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 0.7410 0.7410 0.4274 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 0.3723 0.3723 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": "MoveTowardsAtomAction", "problem_id": "5833451f-3092-420f-bcdb-58783c99b9ff", "mp_id": "mp-690493", "action_prompt": "Move the atom at index 15 towards the atom at index 6 by 0.2171 angstrom in the cif file.", "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 0.0035 0.2522 0.2517 1.0000\n Li Li2 1.0000 0.4965 0.2522 0.7517 1.0000\n Li Li3 1.0000 0.5035 0.7478 0.2483 1.0000\n Li Li4 1.0000 0.9965 0.7478 0.7483 1.0000\n Mo Mo1 1.0000 0.5016 0.2498 0.2498 1.0000\n Mo Mo2 1.0000 0.9984 0.2498 0.7498 1.0000\n Mo Mo3 1.0000 0.0016 0.7502 0.2502 1.0000\n Mo Mo4 1.0000 0.4984 0.7502 0.7502 1.0000\n O O1 1.0000 0.7671 0.4159 0.4144 1.0000\n O O2 1.0000 0.2664 0.0857 0.5841 1.0000\n O O3 1.0000 0.2671 0.5841 0.0856 1.0000\n O O4 1.0000 0.7664 0.9143 0.9159 1.0000\n O O5 1.0000 0.2336 0.0857 0.0841 1.0000\n O O6 1.0000 0.7329 0.4159 0.9144 1.0000\n O O7 1.0000 0.7336 0.9143 0.4159 1.0000\n O O8 1.0000 0.2099 0.6006 0.5522 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8d8ea12e-fae6-41db-add3-e99d3df67b64", "mp_id": "mp-690517", "action_prompt": "Move the atom at index 7 towards the atom at index 12 by 0.8288 angstrom in the cif file.", "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 0.2836 0.7164 0.1444 1.0000\n La La2 1.0000 0.7164 0.2836 0.6444 1.0000\n La La3 1.0000 0.0531 0.9469 0.3477 1.0000\n La La4 1.0000 0.9469 0.0531 0.8477 1.0000\n Ni Ni1 1.0000 0.6095 0.3905 0.0372 1.0000\n Ni Ni2 1.0000 0.3905 0.6095 0.5372 1.0000\n O O1 1.0000 0.5432 0.4568 0.6357 1.0000\n O O2 1.0000 0.7321 0.2679 0.8898 1.0000\n O O3 1.0000 0.3535 0.6465 0.7925 1.0000\n O O4 1.0000 0.2338 0.7662 0.4833 1.0000\n O O5 1.0000 0.6465 0.3535 0.2925 1.0000\n O O6 1.0000 0.8976 0.1024 0.4964 1.0000\n O O7 1.0000 0.4568 0.5432 0.1357 1.0000\n O O8 1.0000 0.1024 0.8976 0.9964 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "07a7f4f4-7a3f-481e-b32c-e69bf6266ea4", "mp_id": "mp-690674", "action_prompt": "Move the atom at index 6 towards the atom at index 1 by 0.2916 angstrom in the cif file.", "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 0.2560 0.2560 0.6396 1.0000\n Nd Nd3 1.0000 0.7560 0.7560 0.8604 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 0.2227 0.7342 0.5123 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 0.2539 0.2539 0.8127 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": "MoveTowardsAtomAction", "problem_id": "d6a5f2ca-c19b-4ff3-847e-7cbf33642455", "mp_id": "mp-694979", "action_prompt": "Move the atom at index 6 towards the atom at index 9 by 2.2064 angstrom in the cif file.", "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 0.4505 0.1819 0.6987 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 0.0485 0.2507 0.4869 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": "MoveTowardsAtomAction", "problem_id": "5322fa5c-e1ee-4dcb-ad67-1847f8c740c6", "mp_id": "mp-695946", "action_prompt": "Move the atom at index 23 towards the atom at index 31 by 1.4252 angstrom in the cif file.", "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 0.4049 0.1773 0.7838 1.0000\n H H7 1.0000 0.6212 0.4049 0.2276 1.0000\n H H8 1.0000 0.1773 0.3936 0.7724 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 0.0196 0.0395 0.5802 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 0.9516 0.9447 0.3312 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 0.0716 0.2467 0.4773 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 0.1361 0.7289 0.6799 1.0000\n S S4 1.0000 0.0600 0.2804 0.2784 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 0.1444 0.4057 0.6479 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": "MoveTowardsAtomAction", "problem_id": "ef1e75e9-ce02-49f5-9795-14d80f402162", "mp_id": "mp-696298", "action_prompt": "Move the atom at index 10 towards the atom at index 0 by 0.9625 angstrom in the cif file.", "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 0.3397 0.5157 0.9999 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 0.6698 0.5606 0.5930 1.0000\n H H8 1.0000 0.4305 0.2644 0.9881 1.0000\n C C1 1.0000 0.1898 0.5871 0.1217 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": "MoveTowardsAtomAction", "problem_id": "479e78e5-fc3f-4bcf-9c38-79d1900421b0", "mp_id": "mp-696990", "action_prompt": "Move the atom at index 31 towards the atom at index 6 by 1.9229 angstrom in the cif file.", "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 0.9657 0.3009 0.3827 1.0000\n Na Na2 1.0000 0.5343 0.3009 0.8827 1.0000\n Na Na3 1.0000 0.0343 0.6991 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 0.0758 0.1566 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 0.2180 0.2017 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 0.2818 0.2279 0.2874 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 0.1324 0.9268 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 0.0173 0.3210 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": "MoveTowardsAtomAction", "problem_id": "b6b5876c-d39a-4b8c-9f99-1e2f744c92a8", "mp_id": "mp-697075", "action_prompt": "Move the atom at index 21 towards the atom at index 3 by 1.4882 angstrom in the cif file.", "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 0.8198 0.1802 0.8198 1.0000\n Ti Ti4 1.0000 0.1802 0.8198 0.1802 1.0000\n Ti Ti5 1.0000 0.1802 0.8198 0.8198 1.0000\n Ti Ti6 1.0000 0.8198 0.1802 0.1802 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 0.0698 0.4302 0.0698 1.0000\n Ti Ti11 1.0000 0.0698 0.4302 0.4302 1.0000\n Ti Ti12 1.0000 0.4302 0.0698 0.0698 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 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 0.7525 0.4158 0.4158 1.0000\n Zn Zn6 1.0000 0.4158 0.7525 0.4158 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 0.7115 0.5579 0.7115 1.0000\n Zn Zn11 1.0000 0.8342 0.8342 0.4974 1.0000\n Zn Zn12 1.0000 0.8342 0.8342 0.8342 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 0.1250 0.1250 0.6250 1.0000\n N N4 1.0000 0.1250 0.1250 0.1250 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1e9078e5-1f2f-44b4-8777-0bcd44f72fdb", "mp_id": "mp-697458", "action_prompt": "Move the atom at index 1 towards the atom at index 27 by 2.9273 angstrom in the cif file.", "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 0.3369 0.3360 0.5682 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 0.1326 0.9483 0.3131 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 0.2337 0.8751 0.3440 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 0.2478 0.7214 0.1190 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": "MoveTowardsAtomAction", "problem_id": "7b5148aa-5e2a-4ab7-b440-4277aa0056f2", "mp_id": "mp-697721", "action_prompt": "Move the atom at index 7 towards the atom at index 46 by 2.0909 angstrom in the cif file.", "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 0.1441 0.0687 0.9246 1.0000\n H H4 1.0000 0.8559 0.9313 0.0754 1.0000\n H H5 1.0000 0.2808 0.5315 0.2506 1.0000\n H H6 1.0000 0.7192 0.4685 0.7494 1.0000\n H H7 1.0000 0.2192 0.9698 0.7506 1.0000\n H H8 1.0000 0.5723 0.1341 0.2342 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 0.9300 0.9158 0.5685 1.0000\n H H12 1.0000 0.6527 0.0842 0.0141 1.0000\n H H13 1.0000 0.4300 0.3614 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 0.3473 0.9158 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 0.9896 0.6801 0.4340 1.0000\n H H20 1.0000 0.7538 0.3199 0.3094 1.0000\n H H21 1.0000 0.4896 0.5556 0.8094 1.0000\n H H22 1.0000 0.2538 0.4444 0.9340 1.0000\n H H23 1.0000 0.0104 0.3199 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 0.9120 0.7732 0.6180 1.0000\n H H28 1.0000 0.8448 0.2268 0.1388 1.0000\n H H29 1.0000 0.4120 0.2940 0.6388 1.0000\n H H30 1.0000 0.3448 0.7060 0.1180 1.0000\n H H31 1.0000 0.0880 0.2268 0.3820 1.0000\n H H32 1.0000 0.1552 0.7732 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 0.9835 0.8168 0.5866 1.0000\n C C4 1.0000 0.7698 0.1832 0.1667 1.0000\n C C5 1.0000 0.4835 0.3969 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 0.2302 0.8168 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 0.1485 0.9295 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 0.1444 0.3476 0.2032 1.0000\n Cl Cl4 1.0000 0.8556 0.6524 0.7968 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d01f9677-1a36-47e2-84d5-2328b3ab989b", "mp_id": "mp-698312", "action_prompt": "Move the atom at index 21 towards the atom at index 19 by 1.2118 angstrom in the cif file.", "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 0.5937 0.7559 0.4491 1.0000\n K K2 1.0000 0.4063 0.2441 0.5509 1.0000\n K K3 1.0000 0.5499 0.0977 0.1923 1.0000\n K K4 1.0000 0.4501 0.9023 0.8077 1.0000\n H H1 1.0000 0.8540 0.4565 0.4011 1.0000\n H H2 1.0000 0.1460 0.5435 0.5989 1.0000\n H H3 1.0000 0.8471 0.2826 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 0.8016 0.6443 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 0.1093 0.8346 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 0.3024 0.3794 0.3179 1.0000\n N N2 1.0000 0.6976 0.6206 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 0.6302 0.8651 0.2126 1.0000\n O O4 1.0000 0.2014 0.1541 0.7662 1.0000\n O O5 1.0000 0.3069 0.9082 0.3544 1.0000\n O O6 1.0000 0.6931 0.0918 0.6456 1.0000\n O O7 1.0000 0.9934 0.7428 0.4178 1.0000\n O O8 1.0000 0.0066 0.2572 0.5822 1.0000\n O O9 1.0000 0.7633 0.3213 0.4076 1.0000\n O O10 1.0000 0.2367 0.6787 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": "MoveTowardsAtomAction", "problem_id": "02e919e5-95b3-4b36-b803-de4305ba7508", "mp_id": "mp-7022", "action_prompt": "Move the atom at index 10 towards the atom at index 3 by 0.4067 angstrom in the cif file.", "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 0.5790 0.6933 0.1488 1.0000\n V V2 1.0000 0.4210 0.3067 0.8512 1.0000\n V V3 1.0000 0.7277 0.8512 0.6933 1.0000\n V V4 1.0000 0.2723 0.1488 0.3067 1.0000\n V V5 1.0000 0.9210 0.8512 0.3067 1.0000\n V V6 1.0000 0.2277 0.6933 0.8512 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 0.0790 0.1488 0.6933 1.0000\n V V10 1.0000 0.7723 0.3067 0.1488 1.0000\n As As1 1.0000 0.8007 0.4778 0.7943 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": "MoveTowardsAtomAction", "problem_id": "733eee52-ebcc-4fda-9d9b-1a1ba1bbf2bc", "mp_id": "mp-703291", "action_prompt": "Move the atom at index 8 towards the atom at index 26 by 2.6352 angstrom in the cif file.", "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 0.2049 0.5046 0.5831 1.0000\n P P2 1.0000 0.4711 0.3342 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 0.2509 0.2161 0.2333 1.0000\n Br Br5 1.0000 0.7396 0.2364 0.0291 1.0000\n Br Br6 1.0000 0.7404 0.9660 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 0.5520 0.1900 0.5497 1.0000\n O O4 1.0000 0.9450 0.1784 0.5165 1.0000\n O O5 1.0000 0.4949 0.4587 0.6307 1.0000\n O O6 1.0000 0.9958 0.4545 0.6258 1.0000\n O O7 1.0000 0.5247 0.5615 0.3872 1.0000\n O O8 1.0000 0.9722 0.5626 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": "MoveTowardsAtomAction", "problem_id": "d26b803e-2883-411a-876d-01bdd3c35289", "mp_id": "mp-704116", "action_prompt": "Move the atom at index 35 towards the atom at index 23 by 0.8620 angstrom in the cif file.", "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 0.6667 0.3333 0.7504 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 0.5000 0.0000 0.7506 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 0.3481 0.1129 0.8893 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 0.7191 0.1584 0.6313 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 0.3784 0.1226 0.0006 1.0000\n O O11 1.0000 0.2764 0.2181 0.8610 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 0.2181 0.9417 0.8610 1.0000\n O O17 1.0000 0.6577 0.1553 0.6712 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 0.8444 0.3420 0.8298 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 0.4976 0.3423 0.6712 1.0000\n O O52 1.0000 0.0583 0.7822 0.6404 1.0000\n O O53 1.0000 0.6580 0.5024 0.8298 1.0000\n O O54 1.0000 0.8774 0.2558 0.0006 1.0000\n O O55 1.0000 0.5024 0.8444 0.8298 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": "MoveTowardsAtomAction", "problem_id": "44ed2e40-f17f-4211-845f-0c494d168869", "mp_id": "mp-704848", "action_prompt": "Move the atom at index 11 towards the atom at index 1 by 2.3856 angstrom in the cif file.", "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 0.8132 0.6337 0.7111 1.0000\n Re Re1 1.0000 0.0140 0.0193 0.5129 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 0.1329 0.2558 0.6390 1.0000\n O O3 1.0000 0.3068 0.1160 0.4669 1.0000\n O O4 1.0000 0.3535 0.1819 0.3635 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 0.9185 0.8272 0.4102 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fa51f168-8f21-4d35-94fc-b3e2dee1e68d", "mp_id": "mp-705312", "action_prompt": "Move the atom at index 14 towards the atom at index 37 by 0.8905 angstrom in the cif file.", "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 0.5871 0.7508 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 0.4161 0.5826 1.0000\n Fe Fe1 1.0000 0.7362 0.7512 0.6666 1.0000\n Fe Fe2 1.0000 0.7362 0.7488 0.1666 1.0000\n Fe Fe3 1.0000 0.7819 0.6534 0.3503 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 0.4020 0.7496 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 0.7871 0.7503 1.0000\n O O2 1.0000 0.9582 0.2851 0.4168 1.0000\n O O3 1.0000 0.4615 0.7890 0.7501 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 0.7149 0.5832 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 0.2890 0.7499 1.0000\n O O36 1.0000 0.0123 0.7136 0.5834 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 0.4980 0.6519 1.0000\n O O41 1.0000 0.5155 0.2871 0.7497 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 0.5060 0.8174 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": "MoveTowardsAtomAction", "problem_id": "2358214c-d68d-4ce2-adb2-5ffb4fe88a2e", "mp_id": "mp-706518", "action_prompt": "Move the atom at index 2 towards the atom at index 36 by 1.0407 angstrom in the cif file.", "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 0.2017 0.1482 0.3559 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 0.4683 0.4840 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 0.5945 0.8189 1.0000\n O O15 1.0000 0.9887 0.4120 0.7017 1.0000\n O O16 1.0000 0.7500 0.9055 0.3189 1.0000\n O O17 1.0000 0.5113 0.4120 0.7017 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 0.2568 0.8614 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 0.6549 0.6421 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": "MoveTowardsAtomAction", "problem_id": "8276a014-2671-480b-a036-5a5827bde23e", "mp_id": "mp-706524", "action_prompt": "Move the atom at index 24 towards the atom at index 10 by 1.8118 angstrom in the cif file.", "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 0.1948 0.0797 0.7710 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 0.4474 0.3159 0.9863 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 0.5284 0.5598 0.8522 1.0000\n O O12 1.0000 0.7390 0.9842 0.8936 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 0.1326 0.1393 0.0454 1.0000\n O O16 1.0000 0.8538 0.4432 0.8958 1.0000\n O O17 1.0000 0.7834 0.0172 0.1536 1.0000\n O O18 1.0000 0.7061 0.0143 0.5209 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "caf58b6a-9b8c-4417-8661-5f56b705ea0f", "mp_id": "mp-707406", "action_prompt": "Move the atom at index 64 towards the atom at index 22 by 2.5242 angstrom in the cif file.", "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 0.6120 0.4307 0.7723 1.0000\n P P3 1.0000 0.5191 0.7760 0.1378 1.0000\n P P4 1.0000 0.4809 0.2240 0.8622 1.0000\n P P5 1.0000 0.4985 0.6374 0.8970 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 0.2346 0.3994 0.6225 1.0000\n H H19 1.0000 0.9414 0.5933 0.8719 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 0.8573 0.3561 0.0588 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 0.7885 0.4652 0.7594 1.0000\n O O21 1.0000 0.5500 0.5846 0.3395 1.0000\n O O22 1.0000 0.4500 0.4154 0.6605 1.0000\n O O23 1.0000 0.3772 0.6890 0.1716 1.0000\n O O24 1.0000 0.3896 0.1567 0.6511 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 0.5838 0.6815 0.0482 1.0000\n O O28 1.0000 0.4162 0.3185 0.9518 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 0.5626 0.7331 0.8409 1.0000\n O O34 1.0000 0.4374 0.2669 0.1591 1.0000\n O O35 1.0000 0.3040 0.5898 0.8565 1.0000\n O O36 1.0000 0.6960 0.4102 0.1435 1.0000\n O O37 1.0000 0.0260 0.6616 0.9370 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": "MoveTowardsAtomAction", "problem_id": "fba544b5-2c45-4a5a-9631-d0d3bcb28792", "mp_id": "mp-707744", "action_prompt": "Move the atom at index 35 towards the atom at index 52 by 2.0027 angstrom in the cif file.", "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 0.2454 0.0258 1.0000\n O O6 1.0000 0.3836 0.5718 0.4991 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 0.2579 0.0419 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": "MoveTowardsAtomAction", "problem_id": "6794ea2d-90b4-4267-bce9-1f7acbb4c132", "mp_id": "mp-707840", "action_prompt": "Move the atom at index 39 towards the atom at index 10 by 1.0387 angstrom in the cif file.", "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 0.4254 0.2279 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 0.7574 0.9764 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 0.5812 0.2732 0.9202 1.0000\n O O14 1.0000 0.3811 0.6529 0.1570 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": "MoveTowardsAtomAction", "problem_id": "80ef2071-5ea6-43ea-8e26-1acfc9d700c1", "mp_id": "mp-715457", "action_prompt": "Move the atom at index 13 towards the atom at index 19 by 0.7759 angstrom in the cif file.", "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 0.6016 0.3029 0.0828 1.0000\n V V2 1.0000 0.3984 0.6971 0.9172 1.0000\n V V3 1.0000 0.4068 0.2124 0.7800 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 0.1428 0.5176 0.3117 1.0000\n V V8 1.0000 0.8572 0.4824 0.6883 1.0000\n O O1 1.0000 0.9536 0.7919 0.6292 1.0000\n O O2 1.0000 0.0464 0.2081 0.3708 1.0000\n O O3 1.0000 0.7078 0.2522 0.6429 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 0.8121 0.4211 0.9098 1.0000\n O O7 1.0000 0.4956 0.4917 0.1998 1.0000\n O O8 1.0000 0.5044 0.5083 0.8002 1.0000\n O O9 1.0000 0.1828 0.3573 0.6241 1.0000\n O O10 1.0000 0.8172 0.6427 0.3759 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": "MoveTowardsAtomAction", "problem_id": "6612ea1b-e9dc-452b-ba6b-66aad7577a6c", "mp_id": "mp-715553", "action_prompt": "Move the atom at index 9 towards the atom at index 2 by 2.6255 angstrom in the cif file.", "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 0.7519 0.4182 0.6364 1.0000\n V V4 1.0000 0.7626 0.0714 0.1332 1.0000\n O O1 1.0000 0.7411 0.7047 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 0.2568 0.2891 0.5263 1.0000\n O O5 1.0000 0.7351 0.1178 0.7664 1.0000\n O O6 1.0000 0.7575 0.4118 0.5420 1.0000\n O O7 1.0000 0.2347 0.8949 0.2393 1.0000\n O O8 1.0000 0.2383 0.6151 0.7382 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a061fff9-9643-49cd-8d4f-c37c1a11d6d2", "mp_id": "mp-720104", "action_prompt": "Move the atom at index 22 towards the atom at index 20 by 0.9967 angstrom in the cif file.", "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 0.5001 0.7501 0.9999 1.0000\n Al Al4 1.0000 0.5001 0.2500 0.0001 1.0000\n Al Al5 1.0000 0.7501 0.5001 0.4999 1.0000\n Al Al6 1.0000 0.0002 0.9997 0.7500 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 0.5001 0.5003 0.7500 1.0000\n Ge Ge4 1.0000 0.5003 0.5001 0.2500 1.0000\n Ge Ge5 1.0000 0.7496 0.9999 0.0004 1.0000\n Ge Ge6 1.0000 0.9999 0.7496 0.5004 1.0000\n N N1 1.0000 0.0320 0.4994 0.0001 1.0000\n N N2 1.0000 0.4994 0.0320 0.5001 1.0000\n O O1 1.0000 0.0639 0.1978 0.5501 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 0.4304 0.6445 0.8552 1.0000\n O O13 1.0000 0.4422 0.9581 0.6021 1.0000\n O O14 1.0000 0.5584 0.9585 0.3978 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 0.6454 0.8552 0.9305 1.0000\n O O19 1.0000 0.6445 0.4304 0.3552 1.0000\n O O20 1.0000 0.6447 0.5694 0.6450 1.0000\n O O21 1.0000 0.8547 0.3544 0.5695 1.0000\n O O22 1.0000 0.8552 0.6454 0.4305 1.0000\n O O23 1.0000 0.8555 0.9300 0.1444 1.0000\n O O24 1.0000 0.8546 0.0699 0.8549 1.0000\n O O25 1.0000 0.9304 0.1447 0.3556 1.0000\n O O26 1.0000 0.9300 0.8555 0.6444 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": "MoveTowardsAtomAction", "problem_id": "9fc6d739-cfe7-4a88-bcce-a1f50a4b8dd4", "mp_id": "mp-720572", "action_prompt": "Move the atom at index 26 towards the atom at index 56 by 0.6652 angstrom in the cif file.", "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 0.0645 0.2535 0.7989 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 0.3521 0.3871 0.8726 1.0000\n H H18 1.0000 0.6479 0.8871 0.6274 1.0000\n H H19 1.0000 0.7809 0.1475 0.1145 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 0.3545 0.8878 0.8726 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 0.9357 0.2599 0.8278 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 0.7535 0.0968 0.9807 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 0.2509 0.9130 0.8355 1.0000\n O O24 1.0000 0.7491 0.4130 0.6645 1.0000\n O O25 1.0000 0.5345 0.3465 0.9223 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 0.8421 0.9780 0.8152 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 0.1936 0.0810 0.9586 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": "MoveTowardsAtomAction", "problem_id": "582897b9-a724-44a1-8888-3756a49c51db", "mp_id": "mp-722790", "action_prompt": "Move the atom at index 37 towards the atom at index 41 by 1.9689 angstrom in the cif file.", "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 0.7814 0.0718 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 0.5928 0.2331 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 0.6174 0.1388 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 0.4180 0.3866 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 0.5760 0.2843 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 0.7508 0.2681 1.0000\n O O18 1.0000 0.1927 0.4733 0.7460 1.0000\n O O19 1.0000 0.3104 0.2508 0.2319 1.0000\n O O20 1.0000 0.8104 0.2492 0.7681 1.0000\n O O21 1.0000 0.6969 0.4134 0.2341 1.0000\n O O22 1.0000 0.1969 0.0866 0.7659 1.0000\n O O23 1.0000 0.3031 0.9134 0.2659 1.0000\n O O24 1.0000 0.8031 0.5866 0.7341 1.0000\n O O25 1.0000 0.3635 0.7713 0.4560 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": "MoveTowardsAtomAction", "problem_id": "cf55e8f0-aa4f-400f-bd3b-3f9a7a90ee8e", "mp_id": "mp-722980", "action_prompt": "Move the atom at index 36 towards the atom at index 44 by 0.1244 angstrom in the cif file.", "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 0.5270 0.4652 0.4039 1.0000\n Hg Hg3 1.0000 0.9652 0.0270 0.9039 1.0000\n Hg Hg4 1.0000 0.0270 0.9652 0.0961 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 0.0571 0.9629 0.4256 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 0.4498 0.2623 0.2475 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 0.1935 0.3130 0.2206 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 0.5482 0.3664 0.2509 1.0000\n O O3 1.0000 0.8664 0.0482 0.7509 1.0000\n O O4 1.0000 0.0482 0.8664 0.2491 1.0000\n O O5 1.0000 0.2296 0.2207 0.7633 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 0.3049 0.4516 0.2561 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 0.0787 0.2829 0.1749 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 0.3468 0.0611 0.1295 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 0.3352 0.0828 0.3993 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": "MoveTowardsAtomAction", "problem_id": "435866f0-eed1-4b62-9740-8fb7386099c3", "mp_id": "mp-726672", "action_prompt": "Move the atom at index 5 towards the atom at index 25 by 2.5188 angstrom in the cif file.", "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 0.5418 0.4486 0.6712 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 0.2500 0.5325 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": "MoveTowardsAtomAction", "problem_id": "083e741f-94b6-407c-8872-f32d062a7ef5", "mp_id": "mp-7281", "action_prompt": "Move the atom at index 4 towards the atom at index 0 by 1.4858 angstrom in the cif file.", "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 0.8553 0.7106 0.6362 1.0000\n Dy Dy3 1.0000 0.5972 0.1943 0.6740 1.0000\n Dy Dy4 1.0000 0.4028 0.8057 0.3260 1.0000\n Dy Dy5 1.0000 0.6698 0.6144 0.1013 1.0000\n Dy Dy6 1.0000 0.1312 0.2624 0.9981 1.0000\n Ni Ni1 1.0000 0.2567 0.5134 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 0.5346 0.0692 0.1433 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8b0587ec-1f99-4f56-b8e1-b106f511664c", "mp_id": "mp-728374", "action_prompt": "Move the atom at index 25 towards the atom at index 17 by 0.1819 angstrom in the cif file.", "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 0.2500 0.2554 0.4732 1.0000\n H H2 1.0000 0.2500 0.2554 0.9732 1.0000\n H H3 1.0000 0.7500 0.7446 0.5268 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 0.9593 0.7289 0.7603 1.0000\n H H14 1.0000 0.5407 0.7289 0.2603 1.0000\n H H15 1.0000 0.0407 0.2711 0.2397 1.0000\n H H16 1.0000 0.4593 0.2711 0.7397 1.0000\n H H17 1.0000 0.0078 0.9574 0.7374 1.0000\n H H18 1.0000 0.4922 0.9574 0.2374 1.0000\n H H19 1.0000 0.9922 0.0426 0.2626 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 0.2593 0.6181 0.0318 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 0.0825 0.7438 0.5008 1.0000\n O O6 1.0000 0.4175 0.7438 0.0008 1.0000\n O O7 1.0000 0.9175 0.2562 0.4992 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 0.2509 0.1105 0.4821 1.0000\n O O18 1.0000 0.2491 0.1105 0.9821 1.0000\n O O19 1.0000 0.7491 0.8895 0.5179 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 0.0329 0.8559 0.7064 1.0000\n O O26 1.0000 0.4671 0.8559 0.2064 1.0000\n O O27 1.0000 0.9671 0.1441 0.2936 1.0000\n O O28 1.0000 0.5329 0.1441 0.7936 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a3910237-36e7-45d1-a218-ddd4efff37c0", "mp_id": "mp-731813", "action_prompt": "Move the atom at index 10 towards the atom at index 14 by 0.4844 angstrom in the cif file.", "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 0.8286 0.3286 0.1572 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 0.7289 0.5269 0.4623 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": "MoveTowardsAtomAction", "problem_id": "35cb3671-c87d-4b54-9e4f-4f78f1156c68", "mp_id": "mp-732021", "action_prompt": "Move the atom at index 7 towards the atom at index 19 by 0.5416 angstrom in the cif file.", "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 0.9169 0.5087 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 0.6852 0.4605 0.2850 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 0.6453 0.5094 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 0.6063 0.3677 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 0.9921 0.5625 0.3897 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9bd3b698-067d-457b-875f-e8b71324ec85", "mp_id": "mp-734013", "action_prompt": "Move the atom at index 10 towards the atom at index 12 by 2.1262 angstrom in the cif file.", "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 0.7592 0.7764 1.0000\n O O3 1.0000 0.3905 0.7526 0.3966 1.0000\n O O4 1.0000 0.6631 0.2408 0.2236 1.0000\n O O5 1.0000 0.9357 0.7365 0.6847 1.0000\n O O6 1.0000 0.4357 0.2635 0.8153 1.0000\n O O7 1.0000 0.0643 0.2635 0.3153 1.0000\n O O8 1.0000 0.5643 0.7365 0.1847 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "387a44f1-a326-4b67-a735-284c8f57003f", "mp_id": "mp-738609", "action_prompt": "Move the atom at index 59 towards the atom at index 42 by 2.0483 angstrom in the cif file.", "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 0.7723 0.7804 0.8668 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 0.7328 0.6583 0.7633 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 0.7616 0.7784 0.7791 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 0.2013 0.7173 0.4140 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 0.9433 0.7511 0.7268 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": "MoveTowardsAtomAction", "problem_id": "db1995a2-b2f9-4cc0-97e6-50bd3fa9007a", "mp_id": "mp-752590", "action_prompt": "Move the atom at index 13 towards the atom at index 15 by 2.9930 angstrom in the cif file.", "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 0.0000 0.9910 0.9910 1.0000\n Fe Fe2 1.0000 0.8203 0.7889 0.1093 1.0000\n Fe Fe3 1.0000 0.5000 0.4910 0.9910 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 0.1166 0.6422 0.2517 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": "MoveTowardsAtomAction", "problem_id": "fec4051f-2316-4398-ae04-8521ff41d288", "mp_id": "mp-752623", "action_prompt": "Move the atom at index 19 towards the atom at index 13 by 0.8887 angstrom in the cif file.", "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 0.3015 0.8927 0.1624 1.0000\n O O3 1.0000 0.7847 0.3877 0.5811 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 0.2153 0.3877 0.4189 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 0.7825 0.6120 0.4197 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 0.2175 0.6119 0.5803 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c54be4c7-0ab1-4810-8301-a73a1a0067c0", "mp_id": "mp-752859", "action_prompt": "Move the atom at index 9 towards the atom at index 14 by 1.8317 angstrom in the cif file.", "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 0.6692 0.9647 0.8597 1.0000\n O O2 1.0000 0.5003 0.7212 0.8305 1.0000\n O O3 1.0000 0.9710 0.7487 0.5261 1.0000\n O O4 1.0000 0.6721 0.8057 0.5010 1.0000\n O O5 1.0000 0.3075 0.5761 0.5959 1.0000\n O O6 1.0000 0.5713 0.3174 0.0334 1.0000\n O O7 1.0000 0.8011 0.4277 0.7800 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 0.4710 0.2513 0.4739 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": "MoveTowardsAtomAction", "problem_id": "0dc4eb2d-8e68-4d9b-9765-6a987e7e654a", "mp_id": "mp-752896", "action_prompt": "Move the atom at index 15 towards the atom at index 20 by 1.6672 angstrom in the cif file.", "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 0.3364 0.6713 0.1363 1.0000\n Fe Fe2 1.0000 0.3338 0.6710 0.3637 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 0.4129 0.0686 0.4061 1.0000\n O O2 1.0000 0.0670 0.4108 0.9047 1.0000\n O O3 1.0000 0.4120 0.3460 0.0976 1.0000\n O O4 1.0000 0.3444 0.4105 0.5960 1.0000\n O O5 1.0000 0.6557 0.0685 0.0941 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 0.5809 0.6399 0.1865 1.0000\n O O9 1.0000 0.9336 0.3458 0.4027 1.0000\n O O10 1.0000 0.3443 0.9315 0.9059 1.0000\n O O11 1.0000 0.6556 0.5895 0.4040 1.0000\n O O12 1.0000 0.5880 0.6540 0.9024 1.0000\n O O13 1.0000 0.9330 0.5892 0.0953 1.0000\n O O14 1.0000 0.5871 0.9314 0.5939 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fc7f54af-0c99-44e8-89a0-6d80af600dbc", "mp_id": "mp-752915", "action_prompt": "Move the atom at index 12 towards the atom at index 0 by 2.4074 angstrom in the cif file.", "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 0.2345 0.7655 0.7854 1.0000\n O O2 1.0000 0.2345 0.7655 0.2146 1.0000\n O O3 1.0000 0.2172 0.2790 0.0000 1.0000\n O O4 1.0000 0.2842 0.2272 0.5000 1.0000\n O O5 1.0000 0.7210 0.7828 0.0000 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 0.4934 0.5066 0.4229 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1fb0f39a-7b30-4712-b6b4-f7aaef6c21a7", "mp_id": "mp-752916", "action_prompt": "Move the atom at index 11 towards the atom at index 17 by 0.8738 angstrom in the cif file.", "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 0.4998 0.4817 0.5062 1.0000\n Li Li3 1.0000 0.6124 0.7209 0.2276 1.0000\n Li Li4 1.0000 0.7999 0.0928 0.5908 1.0000\n V V1 1.0000 0.9984 0.4960 0.9964 1.0000\n V V2 1.0000 0.3034 0.1097 0.1067 1.0000\n V V3 1.0000 0.6856 0.8866 0.8854 1.0000\n Fe Fe1 1.0000 0.0957 0.6904 0.6835 1.0000\n Fe Fe2 1.0000 0.8968 0.3086 0.3123 1.0000\n O O1 1.0000 0.0289 0.0811 0.8588 1.0000\n O O2 1.0000 0.3367 0.7280 0.9492 1.0000\n O O3 1.0000 0.2200 0.3084 0.4541 1.0000\n O O4 1.0000 0.2329 0.4830 0.2261 1.0000\n O O5 1.0000 0.4710 0.8796 0.6746 1.0000\n O O6 1.0000 0.5413 0.1079 0.3344 1.0000\n O O7 1.0000 0.7811 0.5293 0.7700 1.0000\n O O8 1.0000 0.8707 0.6965 0.4561 1.0000\n O O9 1.0000 0.6771 0.2762 0.0539 1.0000\n O O10 1.0000 0.9310 0.8956 0.1290 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "53de70af-ac52-4b23-9dad-6e9b31dd2c3c", "mp_id": "mp-752972", "action_prompt": "Move the atom at index 10 towards the atom at index 17 by 0.9080 angstrom in the cif file.", "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 0.2500 0.1149 0.0805 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 0.7500 0.7337 0.1902 1.0000\n V V5 1.0000 0.7500 0.6846 0.4569 1.0000\n V V6 1.0000 0.7500 0.8851 0.9195 1.0000\n O O1 1.0000 0.7500 0.0432 0.0713 1.0000\n O O2 1.0000 0.2500 0.2116 0.1855 1.0000\n O O3 1.0000 0.2500 0.3137 0.4535 1.0000\n O O4 1.0000 0.2500 0.1484 0.6786 1.0000\n O O5 1.0000 0.7500 0.1817 0.8274 1.0000\n O O6 1.0000 0.7500 0.5146 0.2755 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 0.2500 0.3101 0.9524 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 0.2500 0.8183 0.1726 1.0000\n O O13 1.0000 0.7500 0.8516 0.3214 1.0000\n O O14 1.0000 0.7500 0.8112 0.5483 1.0000\n O O15 1.0000 0.7500 0.7884 0.8145 1.0000\n O O16 1.0000 0.2500 0.9568 0.9287 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9058906e-3fa3-4ee3-9b85-9dbbcb3d9e74", "mp_id": "mp-753000", "action_prompt": "Move the atom at index 23 towards the atom at index 17 by 2.7835 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 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 0.2412 0.7499 1.0000\n Sb Sb6 1.0000 0.9791 0.7588 0.7501 1.0000\n O O1 1.0000 0.2078 0.2970 0.0846 1.0000\n O O2 1.0000 0.3504 0.7658 0.0799 1.0000\n O O3 1.0000 0.7227 0.4822 0.1732 1.0000\n O O4 1.0000 0.7943 0.9984 0.1855 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 0.4822 0.6732 1.0000\n O O12 1.0000 0.7057 0.9984 0.6855 1.0000\n O O13 1.0000 0.2057 0.0016 0.8145 1.0000\n O O14 1.0000 0.2773 0.5178 0.8268 1.0000\n O O15 1.0000 0.6496 0.2342 0.9201 1.0000\n O O16 1.0000 0.4087 0.7405 0.7152 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "19eba257-0d42-45ca-8ec5-0aaafb4e3b8a", "mp_id": "mp-753018", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 2.3997 angstrom in the cif file.", "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 0.9377 0.3271 0.1860 1.0000\n Li Li2 1.0000 0.4379 0.8005 0.5668 1.0000\n Fe Fe1 1.0000 0.7422 0.1879 0.9011 1.0000\n Fe Fe2 1.0000 0.2578 0.8121 0.0989 1.0000\n P P1 1.0000 0.2257 0.1771 0.7585 1.0000\n P P2 1.0000 0.3649 0.3664 0.3006 1.0000\n P P3 1.0000 0.6351 0.6336 0.6994 1.0000\n P P4 1.0000 0.7743 0.8229 0.2415 1.0000\n O O1 1.0000 0.9459 0.9730 0.2324 1.0000\n O O2 1.0000 0.3853 0.0689 0.8756 1.0000\n O O3 1.0000 0.4023 0.2568 0.5199 1.0000\n O O4 1.0000 0.1870 0.2588 0.2808 1.0000\n O O5 1.0000 0.0633 0.3540 0.8547 1.0000\n O O6 1.0000 0.6204 0.3455 0.1327 1.0000\n O O7 1.0000 0.6990 0.4033 0.6832 1.0000\n O O8 1.0000 0.3010 0.5967 0.3168 1.0000\n O O9 1.0000 0.3796 0.6545 0.8673 1.0000\n O O10 1.0000 0.9367 0.6460 0.1453 1.0000\n O O11 1.0000 0.8130 0.7412 0.7192 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 0.0541 0.0270 0.7676 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d6f22e20-bb0d-4f2c-ad65-8ef05bd679ed", "mp_id": "mp-753047", "action_prompt": "Move the atom at index 10 towards the atom at index 13 by 2.0237 angstrom in the cif file.", "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 0.2269 0.2050 0.4781 1.0000\n O O2 1.0000 0.2178 0.2515 0.9664 1.0000\n O O3 1.0000 0.7731 0.2512 0.9781 1.0000\n O O4 1.0000 0.7851 0.2515 0.5336 1.0000\n O O5 1.0000 0.5806 0.7790 0.5028 1.0000\n O O6 1.0000 0.2269 0.7488 0.0219 1.0000\n O O7 1.0000 0.7822 0.7485 0.0336 1.0000\n O O8 1.0000 0.7731 0.7951 0.5219 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "dc818d36-dc45-49df-8b79-5aa225ed4bf8", "mp_id": "mp-753220", "action_prompt": "Move the atom at index 14 towards the atom at index 28 by 0.4614 angstrom in the cif file.", "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 0.6466 0.6662 0.1487 1.0000\n Li Li4 1.0000 0.6466 0.6662 0.6487 1.0000\n Li Li5 1.0000 0.1623 0.4872 0.1490 1.0000\n Li Li6 1.0000 0.1623 0.4872 0.6490 1.0000\n Li Li7 1.0000 0.8377 0.5128 0.3990 1.0000\n Li Li8 1.0000 0.8377 0.5128 0.8990 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 0.1734 0.7840 0.1406 1.0000\n Si Si4 1.0000 0.1244 0.8238 0.6456 1.0000\n Si Si5 1.0000 0.6920 0.3397 0.1470 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 0.8424 0.8133 0.0994 1.0000\n O O8 1.0000 0.8424 0.8133 0.5994 1.0000\n O O9 1.0000 0.8708 0.2161 0.0688 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 0.7167 0.3151 0.3217 1.0000\n O O14 1.0000 0.7167 0.3151 0.8217 1.0000\n O O15 1.0000 0.2833 0.6849 0.0717 1.0000\n O O16 1.0000 0.2833 0.6849 0.5717 1.0000\n O O17 1.0000 0.4073 0.3223 0.1041 1.0000\n O O18 1.0000 0.4073 0.3222 0.6041 1.0000\n O O19 1.0000 0.5927 0.6777 0.3541 1.0000\n O O20 1.0000 0.5927 0.6778 0.8541 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 0.1990 0.5143 0.3578 1.0000\n O O24 1.0000 0.1990 0.5143 0.8578 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "8a41234e-fc05-4e3b-a900-2b67d0a8d9a4", "mp_id": "mp-753282", "action_prompt": "Move the atom at index 2 towards the atom at index 25 by 0.2598 angstrom in the cif file.", "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 0.5000 0.5000 0.0000 1.0000\n Li Li3 1.0000 0.5138 0.9726 0.5148 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 0.2172 0.8762 0.0000 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 0.7504 0.7500 0.7497 1.0000\n Mn Mn2 1.0000 0.7499 0.7499 0.2501 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 0.5566 0.7546 0.5000 1.0000\n O O3 1.0000 0.4433 0.2454 0.5000 1.0000\n O O4 1.0000 0.9433 0.7454 1e-05 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 0.2539 0.4859 0.7620 1.0000\n F F6 1.0000 0.7539 0.9858 0.2620 1.0000\n F F7 1.0000 0.2539 0.4859 0.2381 1.0000\n F F8 1.0000 0.7539 0.9859 0.7380 1.0000\n F F9 1.0000 0.2461 0.0141 0.2620 1.0000\n F F10 1.0000 0.7461 0.5142 0.7620 1.0000\n F F11 1.0000 0.2461 0.0142 0.7381 1.0000\n F F12 1.0000 0.7461 0.5142 0.2381 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "20fb1d6b-4e51-41de-b817-9d7b53239f4b", "mp_id": "mp-753309", "action_prompt": "Move the atom at index 7 towards the atom at index 1 by 2.4770 angstrom in the cif file.", "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 0.6772 0.1118 0.0885 1.0000\n Bi Bi3 1.0000 0.3228 0.8882 0.9115 1.0000\n Bi Bi4 1.0000 0.8882 0.3228 0.4115 1.0000\n O O1 1.0000 0.9680 0.0320 0.7500 1.0000\n O O2 1.0000 0.0320 0.9680 0.2500 1.0000\n F F1 1.0000 0.2938 0.5529 0.9612 1.0000\n F F2 1.0000 0.6820 0.1048 0.0742 1.0000\n F F3 1.0000 0.7344 0.8357 0.8432 1.0000\n F F4 1.0000 0.8357 0.7344 0.3432 1.0000\n F F5 1.0000 0.1643 0.2656 0.6568 1.0000\n F F6 1.0000 0.2656 0.1643 0.1568 1.0000\n F F7 1.0000 0.4471 0.7062 0.5388 1.0000\n F F8 1.0000 0.7062 0.4471 0.0388 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7832d134-1324-43d5-94e0-4b158f382d55", "mp_id": "mp-753322", "action_prompt": "Move the atom at index 1 towards the atom at index 19 by 1.1100 angstrom in the cif file.", "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 0.6921 0.1676 0.6680 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 0.0752 0.2158 0.0662 1.0000\n O O2 1.0000 0.5744 0.7158 0.5662 1.0000\n O O3 1.0000 0.7971 0.4069 0.8121 1.0000\n O O4 1.0000 0.2978 0.9069 0.3121 1.0000\n O O5 1.0000 0.5799 0.1991 0.0389 1.0000\n O O6 1.0000 0.0803 0.6991 0.5389 1.0000\n F F1 1.0000 0.2979 0.4242 0.8285 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": "MoveTowardsAtomAction", "problem_id": "a6e546ca-e456-4533-972c-7b6877debefc", "mp_id": "mp-753612", "action_prompt": "Move the atom at index 6 towards the atom at index 9 by 2.1912 angstrom in the cif file.", "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 0.8311 0.3380 0.2500 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 0.1560 0.6880 0.4419 1.0000\n Mn Mn3 1.0000 0.8440 0.3120 0.5581 1.0000\n Mn Mn4 1.0000 0.1560 0.6880 0.0581 1.0000\n O O1 1.0000 0.5452 0.5276 0.6341 1.0000\n O O2 1.0000 0.6916 0.6170 0.0570 1.0000\n O O3 1.0000 0.3084 0.3830 0.5570 1.0000\n O O4 1.0000 0.3084 0.3831 0.9431 1.0000\n F F1 1.0000 0.7506 0.4987 0.7500 1.0000\n F F2 1.0000 0.2494 0.5013 0.2500 1.0000\n F F3 1.0000 0.9719 0.0562 0.1203 1.0000\n F F4 1.0000 0.9719 0.0561 0.3797 1.0000\n F F5 1.0000 0.0281 0.9438 0.6203 1.0000\n F F6 1.0000 0.0281 0.9439 0.8797 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "df18d6fa-6a7e-48b7-8fcd-e811d504cc39", "mp_id": "mp-753724", "action_prompt": "Move the atom at index 1 towards the atom at index 8 by 0.4910 angstrom in the cif file.", "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 0.5104 0.2987 0.3064 1.0000\n Li Li3 1.0000 0.5280 0.7933 0.7674 1.0000\n Ni Ni1 1.0000 0.3088 0.7478 0.1491 1.0000\n Ni Ni2 1.0000 0.9828 0.9918 0.9967 1.0000\n Ni Ni3 1.0000 0.3133 0.2764 0.6477 1.0000\n Ni Ni4 1.0000 0.8100 0.0144 0.4072 1.0000\n Ni Ni5 1.0000 0.7783 0.5105 0.9035 1.0000\n O O1 1.0000 0.6027 0.7557 0.9572 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 0.3872 0.1479 0.0434 1.0000\n F F5 1.0000 0.4096 0.6578 0.5390 1.0000\n F F6 1.0000 0.0815 0.3501 0.8518 1.0000\n F F7 1.0000 0.9039 0.5893 0.1047 1.0000\n F F8 1.0000 0.5855 0.2417 0.4522 1.0000\n F F9 1.0000 0.7104 0.0040 0.2068 1.0000\n F F10 1.0000 0.7044 0.4922 0.6989 1.0000\n F F11 1.0000 0.9131 0.0949 0.6026 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bb701a2a-0096-47ab-bfb5-3fbd24f0a7e6", "mp_id": "mp-753992", "action_prompt": "Move the atom at index 3 towards the atom at index 8 by 1.6887 angstrom in the cif file.", "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 0.1631 0.1631 0.1631 1.0000\n Co Co2 1.0000 0.8369 0.8369 0.8369 1.0000\n Ag Ag1 1.0000 0.3623 0.3623 0.3623 1.0000\n Ag Ag2 1.0000 0.5491 0.3683 0.7189 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 0.1821 0.5592 0.9607 1.0000\n O O4 1.0000 0.8179 0.4408 0.0393 1.0000\n O O5 1.0000 0.4408 0.0392 0.8179 1.0000\n O O6 1.0000 0.9608 0.1821 0.5591 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0b8b0a6e-c738-4ed6-84ad-ffc014a8f8e7", "mp_id": "mp-754070", "action_prompt": "Move the atom at index 23 towards the atom at index 11 by 2.2675 angstrom in the cif file.", "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 0.8436 0.0747 0.2500 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 0.1565 0.9253 0.7500 1.0000\n F F1 1.0000 0.7572 0.0877 0.7500 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 0.2428 0.9123 0.2500 1.0000\n F F5 1.0000 0.2202 0.1613 0.9905 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 0.5288 0.8735 0.3077 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a90163c3-28c4-4139-853a-8ce8233e783d", "mp_id": "mp-754274", "action_prompt": "Move the atom at index 13 towards the atom at index 8 by 2.3550 angstrom in the cif file.", "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 0.0863 0.0863 0.7500 1.0000\n Mn Mn2 1.0000 0.9137 0.9137 0.2500 1.0000\n V V1 1.0000 0.2084 0.6110 0.7545 1.0000\n V V2 1.0000 0.3890 0.7916 0.2545 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 0.0401 0.8054 0.6378 1.0000\n O O2 1.0000 0.0873 0.3818 0.7761 1.0000\n O O3 1.0000 0.1946 0.9599 0.1378 1.0000\n O O4 1.0000 0.3687 0.6457 0.5498 1.0000\n O O5 1.0000 0.3818 0.0873 0.7239 1.0000\n O O6 1.0000 0.3543 0.6313 0.0498 1.0000\n O O7 1.0000 0.6457 0.3687 0.9502 1.0000\n O O8 1.0000 0.2609 0.9525 0.1595 1.0000\n O O9 1.0000 0.6313 0.3543 0.4502 1.0000\n O O10 1.0000 0.8054 0.0401 0.8622 1.0000\n O O11 1.0000 0.9127 0.6182 0.2239 1.0000\n O O12 1.0000 0.9599 0.1946 0.3622 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "329f9622-52c3-4bab-aed4-dd298aadf7c3", "mp_id": "mp-754345", "action_prompt": "Move the atom at index 0 towards the atom at index 6 by 2.6027 angstrom in the cif file.", "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 0.2373 0.2627 0.0845 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 0.1839 0.0000 1.0000\n O O3 1.0000 0.1839 0.3161 0.0000 1.0000\n O O4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O5 1.0000 0.8161 0.6839 0.0000 1.0000\n O O6 1.0000 0.3161 0.8161 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4db6844c-833c-4b4d-8306-6645937140d9", "mp_id": "mp-754644", "action_prompt": "Move the atom at index 2 towards the atom at index 14 by 2.2308 angstrom in the cif file.", "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 0.3723 0.3459 0.8027 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 0.2404 0.3323 1.0000\n O O3 1.0000 0.7081 0.2404 0.3323 1.0000\n O O4 1.0000 0.0000 0.2341 0.6050 1.0000\n O O5 1.0000 0.0000 0.2721 0.1088 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 0.7405 0.1700 1.0000\n O O11 1.0000 0.2071 0.7405 0.1700 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 0.8237 0.4447 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b6f1af5e-d59c-42de-98bf-dd4acd3e6a48", "mp_id": "mp-754745", "action_prompt": "Move the atom at index 7 towards the atom at index 5 by 2.5815 angstrom in the cif file.", "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 0.3346 0.1327 0.7745 1.0000\n O O2 1.0000 0.6675 0.4093 0.2971 1.0000\n O O3 1.0000 0.1977 0.4997 0.4922 1.0000\n O O4 1.0000 0.0689 0.8673 0.1417 1.0000\n O O5 1.0000 0.9342 0.1327 0.8607 1.0000\n O O6 1.0000 0.8055 0.5001 0.5103 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "25a4e819-3bf8-48e4-9ec6-34b9192ff299", "mp_id": "mp-754794", "action_prompt": "Move the atom at index 1 towards the atom at index 5 by 2.4715 angstrom in the cif file.", "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 0.7535 0.3278 1.0000\n La La3 1.0000 0.2500 0.2592 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": "MoveTowardsAtomAction", "problem_id": "abfa594f-4048-49c7-95ff-7cc5ca390420", "mp_id": "mp-754886", "action_prompt": "Move the atom at index 23 towards the atom at index 17 by 2.0216 angstrom in the cif file.", "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 0.0000 0.0611 0.2818 1.0000\n Sb Sb2 1.0000 0.0000 0.4443 0.7863 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 0.0000 0.6338 0.0906 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 0.3221 0.2473 0.3325 1.0000\n O O3 1.0000 0.6779 0.2473 0.3325 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 0.0000 0.7304 0.9471 1.0000\n O O10 1.0000 0.8216 0.7625 0.1697 1.0000\n O O11 1.0000 0.1784 0.7625 0.1697 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 0.2646 0.7941 0.3670 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "342e636d-0866-466d-9a38-642db1253a79", "mp_id": "mp-755114", "action_prompt": "Move the atom at index 10 towards the atom at index 4 by 0.9647 angstrom in the cif file.", "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 0.6596 0.6420 0.8473 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 0.3580 0.3404 0.1527 1.0000\n Fe Fe5 1.0000 0.0023 0.9977 0.5000 1.0000\n Fe Fe6 1.0000 0.9788 0.0212 0.0000 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 0.1902 0.3885 0.8765 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": "MoveTowardsAtomAction", "problem_id": "6121bcca-38d6-4806-8282-077943ab3658", "mp_id": "mp-755229", "action_prompt": "Move the atom at index 4 towards the atom at index 9 by 2.1566 angstrom in the cif file.", "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 0.2633 0.5203 0.7454 1.0000\n V V4 1.0000 0.0372 0.9840 0.0026 1.0000\n O O1 1.0000 0.8508 0.3671 0.1111 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": "MoveTowardsAtomAction", "problem_id": "5895b0bd-8563-457e-9901-4eb0a4d6d4fe", "mp_id": "mp-755317", "action_prompt": "Move the atom at index 25 towards the atom at index 10 by 1.7877 angstrom in the cif file.", "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 0.0764 0.8775 0.7890 1.0000\n O O2 1.0000 0.2266 0.7614 0.2833 1.0000\n O O3 1.0000 0.1338 0.5441 0.7093 1.0000\n O O4 1.0000 0.4103 0.8662 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 0.1989 0.1225 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 0.4652 0.2386 0.7167 1.0000\n O O12 1.0000 0.5897 0.4559 0.2907 1.0000\n O O13 1.0000 0.5441 0.1338 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 0.7210 0.4900 0.2890 1.0000\n O O18 1.0000 0.8775 0.0764 0.2110 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "041bb451-5bd6-4a22-876d-9e95a67c28d2", "mp_id": "mp-755498", "action_prompt": "Move the atom at index 8 towards the atom at index 9 by 1.8878 angstrom in the cif file.", "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 0.8802 0.9897 0.8116 1.0000\n Li Li3 1.0000 0.4926 0.8355 0.0597 1.0000\n Li Li4 1.0000 0.3990 0.2720 0.8386 1.0000\n Li Li5 1.0000 0.0360 0.9373 0.3750 1.0000\n Li Li6 1.0000 0.1852 0.2183 0.1747 1.0000\n Li Li7 1.0000 0.1021 0.5731 0.8292 1.0000\n Co Co1 1.0000 0.3809 0.6972 0.4994 1.0000\n Co Co2 1.0000 0.8168 0.0866 0.1777 1.0000\n O O1 1.0000 0.8136 0.0927 0.1859 1.0000\n O O2 1.0000 0.7691 0.3567 0.8080 1.0000\n O O3 1.0000 0.7518 0.6930 0.4889 1.0000\n O O4 1.0000 0.3138 0.2951 0.5112 1.0000\n O O5 1.0000 0.2358 0.5904 0.1558 1.0000\n O O6 1.0000 0.2588 0.9280 0.8405 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "03f25a30-a5a6-409b-8897-d25cec04cfc0", "mp_id": "mp-755582", "action_prompt": "Move the atom at index 3 towards the atom at index 13 by 1.7391 angstrom in the cif file.", "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 0.3002 0.3790 0.1656 1.0000\n Li Li2 1.0000 0.0242 0.9758 0.5000 1.0000\n Li Li3 1.0000 0.0225 0.9775 0.0000 1.0000\n Li Li4 1.0000 0.7161 0.6815 0.5614 1.0000\n Mn Mn1 1.0000 0.4094 0.2864 0.6745 1.0000\n Mn Mn2 1.0000 0.7136 0.5906 0.3255 1.0000\n F F1 1.0000 0.3527 0.1055 0.9508 1.0000\n F F2 1.0000 0.1505 0.3015 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 0.2876 0.7340 0.2589 1.0000\n F F7 1.0000 0.6985 0.8495 0.5735 1.0000\n F F8 1.0000 0.8945 0.6473 0.0492 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "22c5334b-7415-4239-b3b9-90fb2f361183", "mp_id": "mp-755926", "action_prompt": "Move the atom at index 10 towards the atom at index 0 by 1.2004 angstrom in the cif file.", "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 0.0856 0.5262 0.7983 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 0.7647 0.0674 0.1651 1.0000\n O O2 1.0000 0.7496 0.3590 0.8406 1.0000\n O O3 1.0000 0.8370 0.5428 0.3246 1.0000\n O O4 1.0000 0.2897 0.3445 0.4745 1.0000\n O O5 1.0000 0.2504 0.6410 0.1594 1.0000\n O O6 1.0000 0.2353 0.9326 0.8349 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7fc5d0ed-4356-4bdd-ad3f-640c72498f07", "mp_id": "mp-755997", "action_prompt": "Move the atom at index 15 towards the atom at index 5 by 0.3753 angstrom in the cif file.", "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 0.5114 0.8188 0.6672 1.0000\n Fe Fe2 1.0000 0.4601 0.4821 0.9939 1.0000\n Fe Fe3 1.0000 0.5544 0.1873 0.3323 1.0000\n Fe Fe4 1.0000 0.9804 0.3420 0.6738 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 0.8146 0.3754 0.4452 1.0000\n O O2 1.0000 0.6972 0.2132 0.0920 1.0000\n O O3 1.0000 0.6816 0.5269 0.7785 1.0000\n O O4 1.0000 0.6969 0.8720 0.4373 1.0000\n O O5 1.0000 0.3040 0.4643 0.2268 1.0000\n O O6 1.0000 0.3030 0.7905 0.9004 1.0000\n O O7 1.0000 0.1871 0.2872 0.8868 1.0000\n F F1 1.0000 0.8046 0.0279 0.7646 1.0000\n F F2 1.0000 0.8121 0.7208 0.1001 1.0000\n F F3 1.0000 0.2793 0.1217 0.5204 1.0000\n F F4 1.0000 0.1887 0.9600 0.2369 1.0000\n F F5 1.0000 0.1968 0.6323 0.5662 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7b603939-7e76-47b0-aad1-54ab2e7d143e", "mp_id": "mp-756062", "action_prompt": "Move the atom at index 12 towards the atom at index 6 by 1.4600 angstrom in the cif file.", "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 0.4163 0.7500 1.0000\n Ce Ce2 1.0000 0.4753 0.9163 0.7500 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 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.5000 0.0000 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 0.3532 0.2428 0.7515 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": "MoveTowardsAtomAction", "problem_id": "ec6b62ff-d061-4396-8b98-1e9834e33f5f", "mp_id": "mp-756382", "action_prompt": "Move the atom at index 9 towards the atom at index 3 by 1.5615 angstrom in the cif file.", "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 0.1148 0.8252 0.5372 1.0000\n O O3 1.0000 0.4534 0.5729 0.7698 1.0000\n O O4 1.0000 0.7305 0.0582 0.9325 1.0000\n O O5 1.0000 0.2302 0.5466 0.4271 1.0000\n O O6 1.0000 0.4271 0.2302 0.5466 1.0000\n O O7 1.0000 0.5729 0.7698 0.4534 1.0000\n O O8 1.0000 0.7698 0.4534 0.5729 1.0000\n O O9 1.0000 0.2695 0.9418 0.0675 1.0000\n O O10 1.0000 0.5466 0.4271 0.2302 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": "MoveTowardsAtomAction", "problem_id": "45ae9781-4715-452b-9b4b-dedf0dcdac11", "mp_id": "mp-756670", "action_prompt": "Move the atom at index 5 towards the atom at index 12 by 0.8713 angstrom in the cif file.", "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 0.6250 0.6250 0.1250 1.0000\n Eu Eu2 1.0000 0.6250 0.6250 0.6250 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 0.6373 0.1864 0.1864 1.0000\n Pb Pb3 1.0000 0.1250 0.6250 0.1250 1.0000\n Pb Pb4 1.0000 0.1250 0.1250 0.6250 1.0000\n O O1 1.0000 0.0310 0.4690 0.4690 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 0.4690 0.0310 0.4690 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 0.0310 0.4690 0.0310 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 0.4690 0.0310 0.0310 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": "MoveTowardsAtomAction", "problem_id": "99aced72-5b89-46a6-a313-019fff82718e", "mp_id": "mp-756859", "action_prompt": "Move the atom at index 4 towards the atom at index 0 by 0.2386 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.6638 0.6638 0.6651 1.0000\n Li Li3 1.0000 0.3362 0.3362 0.3349 1.0000\n V V1 1.0000 0.6630 0.6630 0.1740 1.0000\n V V2 1.0000 0.3260 0.3260 0.7992 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": "MoveTowardsAtomAction", "problem_id": "2e1dd704-a46d-46a2-ad96-24c5b86e2dc5", "mp_id": "mp-756990", "action_prompt": "Move the atom at index 26 towards the atom at index 30 by 0.3009 angstrom in the cif file.", "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 0.4662 0.7161 0.4900 1.0000\n O O9 1.0000 0.5948 0.6327 0.2166 1.0000\n O O10 1.0000 0.8174 0.1747 0.6222 1.0000\n O O11 1.0000 0.1826 0.8253 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 0.0355 0.3997 0.6916 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 0.4429 0.0176 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": "MoveTowardsAtomAction", "problem_id": "fb9727c6-d977-43e8-b0b9-f680ae958539", "mp_id": "mp-757189", "action_prompt": "Move the atom at index 12 towards the atom at index 43 by 1.3467 angstrom in the cif file.", "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 0.2412 0.3424 0.4692 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 0.6223 0.6474 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": "MoveTowardsAtomAction", "problem_id": "819ba70a-8510-4b95-8962-89e871ced0b5", "mp_id": "mp-757311", "action_prompt": "Move the atom at index 11 towards the atom at index 46 by 0.6768 angstrom in the cif file.", "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 0.5494 0.8233 0.7225 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 0.7923 0.5989 0.3868 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 0.7473 0.3829 0.6502 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": "MoveTowardsAtomAction", "problem_id": "76d4a042-3aa7-4eb7-b0a4-281ee95a4b56", "mp_id": "mp-757314", "action_prompt": "Move the atom at index 20 towards the atom at index 25 by 2.0423 angstrom in the cif file.", "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 0.7637 0.1596 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 0.4028 0.3536 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 0.2712 0.3057 0.2048 1.0000\n O O10 1.0000 0.3404 0.1142 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": "MoveTowardsAtomAction", "problem_id": "75f13434-4515-464e-b255-0425afea057a", "mp_id": "mp-757440", "action_prompt": "Move the atom at index 9 towards the atom at index 0 by 2.2854 angstrom in the cif file.", "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 0.0378 0.4688 0.7455 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 0.3332 0.3638 0.3895 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": "MoveTowardsAtomAction", "problem_id": "443d0483-9406-430e-858a-2015c24dfd36", "mp_id": "mp-757579", "action_prompt": "Move the atom at index 1 towards the atom at index 29 by 2.8230 angstrom in the cif file.", "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 0.8089 0.8700 0.2372 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 0.2086 0.8107 0.7927 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 0.7739 0.5939 0.8566 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": "MoveTowardsAtomAction", "problem_id": "d0a24696-2da4-4793-81aa-405fec110c2f", "mp_id": "mp-757665", "action_prompt": "Move the atom at index 0 towards the atom at index 11 by 2.2836 angstrom in the cif file.", "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 0.7520 0.5072 0.4116 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 0.2649 0.7009 0.1228 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": "MoveTowardsAtomAction", "problem_id": "b22a1d08-e2ac-42fc-b7a5-02f44b3312bc", "mp_id": "mp-757787", "action_prompt": "Move the atom at index 2 towards the atom at index 13 by 0.3640 angstrom in the cif file.", "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 0.0626 0.6527 0.2678 1.0000\n Li Li3 1.0000 0.9251 0.3786 0.7140 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 0.2947 0.5126 0.9427 1.0000\n O O2 1.0000 0.5126 0.2946 0.5573 1.0000\n F F1 1.0000 0.7343 0.9953 0.8840 1.0000\n F F2 1.0000 0.9975 0.2717 0.3869 1.0000\n F F3 1.0000 0.4762 0.7302 0.4265 1.0000\n F F4 1.0000 0.7302 0.4762 0.0735 1.0000\n F F5 1.0000 0.9953 0.7343 0.6160 1.0000\n F F6 1.0000 0.2717 0.9975 0.1131 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "85137aad-6a31-450f-b438-afb12f6e3a94", "mp_id": "mp-758534", "action_prompt": "Move the atom at index 15 towards the atom at index 13 by 0.8938 angstrom in the cif file.", "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 0.1469 0.2160 0.2942 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 0.4011 0.7285 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 0.4346 0.9105 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 0.4711 0.8727 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 0.7871 0.6790 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": "MoveTowardsAtomAction", "problem_id": "07e11cac-9bdd-4365-95fc-3e2515216996", "mp_id": "mp-758565", "action_prompt": "Move the atom at index 9 towards the atom at index 35 by 2.5440 angstrom in the cif file.", "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 0.1825 0.3131 0.8129 1.0000\n Li Li2 1.0000 0.8925 0.2539 0.0906 1.0000\n Li Li3 1.0000 0.3925 0.7461 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 0.3692 0.2969 0.1884 1.0000\n Fe Fe2 1.0000 0.8692 0.7031 0.8116 1.0000\n Fe Fe3 1.0000 0.1327 0.7998 0.6762 1.0000\n Fe Fe4 1.0000 0.5261 0.4439 0.4499 1.0000\n C C1 1.0000 0.1119 0.4974 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 0.9839 0.4736 0.6069 1.0000\n C C5 1.0000 0.0141 0.0298 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 0.1581 0.3646 0.1670 1.0000\n O O2 1.0000 0.4805 0.4747 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 0.9805 0.5253 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 0.3786 0.4837 0.3162 1.0000\n O O10 1.0000 0.8786 0.5163 0.6838 1.0000\n O O11 1.0000 0.1071 0.5480 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 0.9048 0.9183 0.9036 1.0000\n O O15 1.0000 0.1190 0.0080 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 0.3412 0.8667 0.6688 1.0000\n O O19 1.0000 0.0221 0.1658 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": "MoveTowardsAtomAction", "problem_id": "424d06a5-3064-40aa-a43c-8336ba3feb04", "mp_id": "mp-758722", "action_prompt": "Move the atom at index 7 towards the atom at index 15 by 0.5083 angstrom in the cif file.", "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 0.0000 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 0.5000 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 0.2500 0.9485 0.7154 1.0000\n Cu Cu2 1.0000 0.7251 0.0722 0.3316 1.0000\n P P1 1.0000 0.2500 0.4193 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 0.7500 0.5807 0.0969 1.0000\n O O1 1.0000 0.7500 0.7078 0.9536 1.0000\n O O2 1.0000 0.2500 0.7496 0.8984 1.0000\n O O3 1.0000 0.0415 0.2940 0.8350 1.0000\n O O4 1.0000 0.4585 0.2940 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 0.5415 0.7060 0.1650 1.0000\n O O14 1.0000 0.9585 0.7060 0.1650 1.0000\n O O15 1.0000 0.7500 0.2504 0.1016 1.0000\n O O16 1.0000 0.2500 0.2922 0.0464 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "cde66508-9aca-4105-a49a-0ca361c1b748", "mp_id": "mp-758858", "action_prompt": "Move the atom at index 22 towards the atom at index 2 by 1.0318 angstrom in the cif file.", "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 0.3333 0.3275 0.3333 1.0000\n Li Li4 1.0000 0.3333 0.8275 0.3334 1.0000\n Li Li5 1.0000 0.6665 0.1788 0.6670 1.0000\n Li Li6 1.0000 0.6665 0.6788 0.6670 1.0000\n Li Li7 1.0000 0.6669 0.4045 0.6663 1.0000\n Li Li8 1.0000 0.6669 0.9045 0.6663 1.0000\n V V1 1.0000 0.9963 0.9957 0.0074 1.0000\n V V2 1.0000 0.3371 0.5876 0.3259 1.0000\n V V3 1.0000 0.9963 0.4956 0.0075 1.0000\n V V4 1.0000 0.3371 0.0878 0.3259 1.0000\n O O1 1.0000 0.5004 0.1172 0.9992 1.0000\n O O2 1.0000 0.5004 0.6172 0.9992 1.0000\n O O3 1.0000 0.8330 0.4661 0.3342 1.0000\n O O4 1.0000 0.8330 0.9661 0.3341 1.0000\n O O5 1.0000 0.5038 0.3851 0.9924 1.0000\n O O6 1.0000 0.5038 0.8851 0.9924 1.0000\n O O7 1.0000 0.8296 0.1982 0.3410 1.0000\n O O8 1.0000 0.8295 0.6982 0.3410 1.0000\n F F1 1.0000 0.1666 0.0417 0.6666 1.0000\n F F2 1.0000 0.1666 0.5417 0.6666 1.0000\n F F3 1.0000 0.2482 0.3092 0.5035 1.0000\n F F4 1.0000 0.1666 0.7917 0.6667 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "69b65d94-341b-41fd-a874-fec9c1beee56", "mp_id": "mp-759080", "action_prompt": "Move the atom at index 21 towards the atom at index 17 by 2.8959 angstrom in the cif file.", "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 0.5000 0.3975 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 0.0000 0.3527 0.5673 1.0000\n O O9 1.0000 0.5000 0.4092 0.7361 1.0000\n O O10 1.0000 0.5000 0.9035 0.5246 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": "MoveTowardsAtomAction", "problem_id": "885ab43e-1762-4149-bc01-1b874364e078", "mp_id": "mp-759482", "action_prompt": "Move the atom at index 10 towards the atom at index 16 by 1.6584 angstrom in the cif file.", "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 0.0831 0.4191 0.2515 1.0000\n Li Li3 1.0000 0.8322 0.1669 0.4999 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 0.2495 0.2497 0.7499 1.0000\n Li Li7 1.0000 0.4174 0.0828 0.2492 1.0000\n Li Li8 1.0000 0.9163 0.5839 0.7481 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 0.3142 0.6640 0.5518 1.0000\n V V4 1.0000 0.5244 0.5073 0.5066 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": "MoveTowardsAtomAction", "problem_id": "bc2c2a99-94b1-46ce-a684-39e1dfaf2dfa", "mp_id": "mp-759507", "action_prompt": "Move the atom at index 23 towards the atom at index 20 by 0.1672 angstrom in the cif file.", "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 0.1542 0.8412 0.5865 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 0.8460 0.1511 0.6634 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 0.8843 0.8813 0.6241 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 0.1813 0.2295 0.7080 1.0000\n F F7 1.0000 0.5008 0.8911 0.3758 1.0000\n F F8 1.0000 0.4941 0.1106 0.6181 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 0.1088 0.4962 0.6251 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 0.7820 0.4224 0.7083 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 0.2239 0.1587 0.5415 1.0000\n F F23 1.0000 0.8319 0.5588 0.5419 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 0.5742 0.8352 0.7071 1.0000\n F F31 1.0000 0.4258 0.7621 0.5421 1.0000\n F F32 1.0000 0.4400 0.7711 0.0431 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "e79a8a81-54de-4c7d-8a2c-a4149e968eed", "mp_id": "mp-759524", "action_prompt": "Move the atom at index 12 towards the atom at index 16 by 1.2798 angstrom in the cif file.", "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 0.5173 0.7757 0.6642 1.0000\n O O1 1.0000 0.7974 0.0267 0.6408 1.0000\n O O2 1.0000 0.7090 0.2068 0.9754 1.0000\n O O3 1.0000 0.7973 0.3597 0.3078 1.0000\n O O4 1.0000 0.6988 0.5269 0.6410 1.0000\n O O5 1.0000 0.6988 0.8597 0.3076 1.0000\n F F1 1.0000 0.2820 0.1478 0.6938 1.0000\n F F2 1.0000 0.7617 0.1019 0.1971 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 0.4085 0.4751 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 0.2140 0.6458 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 0.0814 0.9759 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": "MoveTowardsAtomAction", "problem_id": "3a11ec8a-51dc-44b1-9d88-44789a1c20d9", "mp_id": "mp-759607", "action_prompt": "Move the atom at index 5 towards the atom at index 25 by 0.2318 angstrom in the cif file.", "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 0.9687 0.8144 0.4113 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 0.7400 0.5228 0.0504 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": "MoveTowardsAtomAction", "problem_id": "665e26b1-f8c0-48f7-b45f-6e138470b70b", "mp_id": "mp-759656", "action_prompt": "Move the atom at index 6 towards the atom at index 19 by 1.2737 angstrom in the cif file.", "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 0.7935 0.0809 0.6839 1.0000\n Li Li2 1.0000 0.6400 0.1352 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 0.6157 0.7683 0.6451 1.0000\n Mn Mn2 1.0000 0.9965 0.2495 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 0.8577 0.6227 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 0.9996 0.2970 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 0.9805 0.8258 0.4268 1.0000\n O O6 1.0000 0.7085 0.7822 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 0.9281 0.4935 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": "MoveTowardsAtomAction", "problem_id": "8557950f-4c33-470b-ac9f-994415458cc9", "mp_id": "mp-759790", "action_prompt": "Move the atom at index 2 towards the atom at index 10 by 2.3889 angstrom in the cif file.", "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 0.1809 0.5000 1.0000\n Ag Ag2 1.0000 0.1809 0.3191 0.5000 1.0000\n Ag Ag3 1.0000 0.6007 0.6314 0.2901 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 0.0629 0.0000 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 0.5000 0.0000 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 0.9371 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4f94671f-a4e3-453f-8118-f4080113e4b5", "mp_id": "mp-759809", "action_prompt": "Move the atom at index 0 towards the atom at index 17 by 0.7514 angstrom in the cif file.", "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 0.8604 0.8993 0.0241 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 0.0281 0.2825 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 0.2337 0.7268 0.9828 1.0000\n O O5 1.0000 0.2060 0.0371 0.6451 1.0000\n F F1 1.0000 0.2752 0.8496 0.3072 1.0000\n F F2 1.0000 0.9526 0.9581 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 0.4071 0.8866 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 0.7846 0.6388 0.6898 1.0000\n F F9 1.0000 0.7728 0.2621 0.0200 1.0000\n F F10 1.0000 0.2986 0.5148 0.6422 1.0000\n F F11 1.0000 0.2260 0.3468 0.3058 1.0000\n F F12 1.0000 0.5800 0.4414 0.8868 1.0000\n F F13 1.0000 0.9166 0.3061 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 0.7265 0.1265 0.6910 1.0000\n F F19 1.0000 0.2727 0.2333 0.9797 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4499aa47-7c56-42ea-90f3-bbd396fd40e8", "mp_id": "mp-760193", "action_prompt": "Move the atom at index 21 towards the atom at index 52 by 1.4068 angstrom in the cif file.", "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 0.4431 0.9759 0.9451 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 0.4791 0.3271 0.2616 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 0.9786 0.6933 0.2393 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": "MoveTowardsAtomAction", "problem_id": "495f40b8-10b2-4440-b060-3f073ddcd2a3", "mp_id": "mp-760300", "action_prompt": "Move the atom at index 5 towards the atom at index 8 by 0.3193 angstrom in the cif file.", "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 0.4035 0.4035 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2069 0.2069 0.0000 1.0000\n Co Co2 1.0000 0.7931 0.7931 0.0000 1.0000\n O O1 1.0000 0.7103 0.7103 0.0000 1.0000\n O O2 1.0000 0.3050 0.3050 0.0000 1.0000\n F F1 1.0000 0.0958 0.0958 0.0000 1.0000\n F F2 1.0000 0.9042 0.9042 0.0000 1.0000\n F F3 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "57b1914c-4bac-4fbc-a420-cceb67d8ec8a", "mp_id": "mp-761082", "action_prompt": "Move the atom at index 22 towards the atom at index 27 by 2.1934 angstrom in the cif file.", "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 0.1472 0.8528 0.2500 1.0000\n Li Li3 1.0000 0.1330 0.6104 0.4830 1.0000\n Li Li4 1.0000 0.1104 0.3670 0.7330 1.0000\n Li Li5 1.0000 0.9512 0.8022 0.4432 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 0.8528 0.1472 0.7500 1.0000\n Li Li10 1.0000 0.8022 0.9512 0.5568 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 0.3528 0.3528 0.5000 1.0000\n Li Li18 1.0000 0.3670 0.1104 0.2670 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 0.7251 0.2749 0.5396 1.0000\n Mn Mn4 1.0000 0.3809 0.6191 0.2500 1.0000\n Cr Cr1 1.0000 0.1291 0.8709 0.7500 1.0000\n Cr Cr2 1.0000 0.1210 0.3737 0.2473 1.0000\n Cr Cr3 1.0000 0.8790 0.6263 0.7473 1.0000\n Cr Cr4 1.0000 0.8709 0.1291 0.2500 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 0.3790 0.8737 0.5027 1.0000\n Cr Cr9 1.0000 0.1263 0.6210 0.9973 1.0000\n Cr Cr10 1.0000 0.8737 0.3790 0.4973 1.0000\n Cr Cr11 1.0000 0.6263 0.8790 0.2527 1.0000\n Cr Cr12 1.0000 0.3737 0.1210 0.7527 1.0000\n O O1 1.0000 0.1222 0.6137 0.2403 1.0000\n O O2 1.0000 0.1373 0.1066 0.7597 1.0000\n O O3 1.0000 0.1334 0.3870 0.0047 1.0000\n O O4 1.0000 0.1457 0.8665 0.5060 1.0000\n O O5 1.0000 0.1130 0.6334 0.7547 1.0000\n O O6 1.0000 0.1066 0.1373 0.2403 1.0000\n O O7 1.0000 0.1137 0.3778 0.4903 1.0000\n O O8 1.0000 0.1335 0.8543 0.9940 1.0000\n O O9 1.0000 0.8665 0.1457 0.4940 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 0.3778 0.1137 0.5097 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "73bc859e-5962-4be6-8052-1543a80616f3", "mp_id": "mp-761112", "action_prompt": "Move the atom at index 20 towards the atom at index 14 by 0.6948 angstrom in the cif file.", "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 0.8628 0.6764 0.1617 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 0.5002 0.7273 0.1426 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 0.6798 0.4784 0.4496 1.0000\n P P5 1.0000 0.1806 0.5228 0.0496 1.0000\n P P6 1.0000 0.7831 0.0848 0.1430 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 0.6267 0.6463 0.5914 1.0000\n O O6 1.0000 0.4349 0.9173 0.4483 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 0.8440 0.4957 0.3731 1.0000\n O O12 1.0000 0.5365 0.5182 0.3433 1.0000\n O O13 1.0000 0.3242 0.8524 0.2230 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 0.8223 0.1466 0.2755 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 0.6797 0.6061 0.0506 1.0000\n O O20 1.0000 0.4336 0.9176 0.9493 1.0000\n O O21 1.0000 0.1514 0.7540 0.9528 1.0000\n O O22 1.0000 0.6514 0.2460 0.0472 1.0000\n O O23 1.0000 0.9336 0.0824 0.0507 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": "MoveTowardsAtomAction", "problem_id": "5fe35f93-4eca-4bb1-88a2-6557529719ab", "mp_id": "mp-7614", "action_prompt": "Move the atom at index 6 towards the atom at index 22 by 0.4731 angstrom in the cif file.", "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 0.2354 0.0318 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 0.8427 0.9673 0.2682 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 0.7367 0.0451 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 0.1134 0.6903 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 0.0071 0.7947 0.7256 1.0000\n Ag Ag16 1.0000 0.9929 0.2947 0.2744 1.0000\n Ag Ag17 1.0000 0.9261 0.8628 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": "MoveTowardsAtomAction", "problem_id": "13a3160d-9c9d-4a73-bd75-1105ac46d622", "mp_id": "mp-762304", "action_prompt": "Move the atom at index 7 towards the atom at index 9 by 1.2833 angstrom in the cif file.", "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 0.0751 0.1702 0.8714 1.0000\n O O2 1.0000 0.0751 0.3298 0.3714 1.0000\n O O3 1.0000 0.9249 0.6702 0.6286 1.0000\n O O4 1.0000 0.7565 0.7987 0.2504 1.0000\n F F1 1.0000 0.4407 0.7595 0.9788 1.0000\n F F2 1.0000 0.4407 0.7405 0.4788 1.0000\n F F3 1.0000 0.5593 0.2595 0.5212 1.0000\n F F4 1.0000 0.5593 0.2405 0.0212 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "987d1601-ab2a-472b-b16a-9b7dc74d1cba", "mp_id": "mp-7625", "action_prompt": "Move the atom at index 12 towards the atom at index 20 by 2.0034 angstrom in the cif file.", "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 0.7583 0.2417 0.2500 1.0000\n Y Y4 1.0000 0.2417 0.7583 0.7500 1.0000\n Y Y5 1.0000 0.8953 0.1047 0.5598 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 0.9467 0.0533 0.2500 1.0000\n B B1 1.0000 0.5424 0.4576 0.2500 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 0.4793 0.5207 0.0961 1.0000\n B B5 1.0000 0.5707 0.4293 0.5522 1.0000\n B B6 1.0000 0.5207 0.4793 0.5961 1.0000\n B B7 1.0000 0.6315 0.3685 0.8492 1.0000\n B B8 1.0000 0.3685 0.6315 0.1508 1.0000\n B B9 1.0000 0.7270 0.2730 0.9658 1.0000\n B B10 1.0000 0.2730 0.7270 0.0342 1.0000\n B B11 1.0000 0.2730 0.7270 0.4658 1.0000\n B B12 1.0000 0.7270 0.2730 0.5342 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": "MoveTowardsAtomAction", "problem_id": "dd1255e1-5cad-4951-9b1a-4ea3d838b38d", "mp_id": "mp-762521", "action_prompt": "Move the atom at index 13 towards the atom at index 38 by 1.6781 angstrom in the cif file.", "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 0.4959 0.9988 0.9975 1.0000\n Mn Mn3 1.0000 0.3344 0.3358 0.0027 1.0000\n Mn Mn4 1.0000 0.1676 0.6670 0.0008 1.0000\n Mn Mn5 1.0000 0.8382 0.3362 0.0048 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 0.3889 0.0254 0.2899 1.0000\n H H2 1.0000 0.8051 0.3885 0.5702 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 0.7208 0.3627 0.2955 1.0000\n H H7 1.0000 0.2612 0.6603 0.7048 1.0000\n H H8 1.0000 0.5684 0.6752 0.2958 1.0000\n H H9 1.0000 0.2561 0.3612 0.3006 1.0000\n H H10 1.0000 0.1137 0.9707 0.7047 1.0000\n H H11 1.0000 0.0672 0.6782 0.2866 1.0000\n H H12 1.0000 0.5762 0.9754 0.6997 1.0000\n O O1 1.0000 0.2171 0.0688 0.8995 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 0.7021 0.0747 0.8946 1.0000\n O O6 1.0000 0.9797 0.0472 0.3924 1.0000\n O O7 1.0000 0.1226 0.2808 0.1063 1.0000\n O O8 1.0000 0.7033 0.6099 0.6079 1.0000\n O O9 1.0000 0.5524 0.3939 0.9004 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 0.7840 0.4101 0.3994 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 0.4498 0.6018 0.1015 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 0.2943 0.9273 0.1043 1.0000\n O O21 1.0000 0.9741 0.5962 0.1111 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 0.7777 0.9357 0.0944 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "105c8e13-e639-4695-9208-28884ec65d88", "mp_id": "mp-763259", "action_prompt": "Move the atom at index 20 towards the atom at index 7 by 2.6855 angstrom in the cif file.", "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 1.0000 1.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.0866 0.6422 0.8784 1.0000\n Mn Mn6 1.0000 0.9134 0.3578 0.1216 1.0000\n P P1 1.0000 0.0331 0.6939 0.2983 1.0000\n P P2 1.0000 0.4669 0.1939 0.2017 1.0000\n P P3 1.0000 0.5331 0.8061 0.7983 1.0000\n P P4 1.0000 0.9669 0.3061 0.7017 1.0000\n O O1 1.0000 0.0411 0.5815 0.1429 1.0000\n O O2 1.0000 0.4589 0.0815 0.3571 1.0000\n O O3 1.0000 0.5411 0.9185 0.6429 1.0000\n O O4 1.0000 0.9589 0.4185 0.8571 1.0000\n O O5 1.0000 0.0489 0.1430 0.7612 1.0000\n O O6 1.0000 0.4511 0.6430 0.7388 1.0000\n O O7 1.0000 0.5489 0.3570 0.2612 1.0000\n O O8 1.0000 0.9511 0.8570 0.2388 1.0000\n O O9 1.0000 0.2006 0.1950 0.1269 1.0000\n O O10 1.0000 0.2994 0.6950 0.3731 1.0000\n O O11 1.0000 0.5306 0.2242 0.3176 1.0000\n O O12 1.0000 0.7994 0.8050 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 0.6763 0.1441 0.0649 1.0000\n O O16 1.0000 0.8237 0.6441 0.4351 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4450faac-4b47-4d94-b316-799c38029062", "mp_id": "mp-763484", "action_prompt": "Move the atom at index 11 towards the atom at index 14 by 0.7483 angstrom in the cif file.", "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 0.3094 0.6378 0.6913 1.0000\n F F1 1.0000 0.7944 0.5946 0.5391 1.0000\n F F2 1.0000 0.7915 0.8481 0.7320 1.0000\n F F3 1.0000 0.8004 0.0999 0.0491 1.0000\n F F4 1.0000 0.7004 0.6049 0.0461 1.0000\n F F5 1.0000 0.7092 0.8477 0.3013 1.0000\n F F6 1.0000 0.7025 0.3407 0.7901 1.0000\n F F7 1.0000 0.6932 0.1136 0.5622 1.0000\n F F8 1.0000 0.3004 0.9001 0.9509 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 0.2004 0.3951 0.9539 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": "MoveTowardsAtomAction", "problem_id": "3e3a32f6-72e1-4d40-ae4b-c52aa51d1804", "mp_id": "mp-763920", "action_prompt": "Move the atom at index 10 towards the atom at index 8 by 2.4108 angstrom in the cif file.", "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 0.7343 0.0581 0.7580 1.0000\n Li Li2 1.0000 0.0581 0.7343 0.7580 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 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.3334 0.6666 0.0000 1.0000\n Fe Fe3 1.0000 0.6666 0.3334 0.0000 1.0000\n Fe Fe4 1.0000 0.8328 0.1672 0.5000 1.0000\n Fe Fe5 1.0000 0.3467 0.6533 0.3203 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8707 0.8707 0.3851 1.0000\n O O2 1.0000 0.7088 0.7088 0.8907 1.0000\n O O3 1.0000 0.7964 0.4631 0.6155 1.0000\n O O4 1.0000 0.4631 0.7964 0.6155 1.0000\n O O5 1.0000 0.0301 0.3525 0.8904 1.0000\n O O6 1.0000 0.3525 0.0301 0.8904 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 0.2912 0.2912 0.1093 1.0000\n O O12 1.0000 0.1293 0.1293 0.6149 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b0db65ae-7745-4ef6-a412-38615c8dbd66", "mp_id": "mp-765709", "action_prompt": "Move the atom at index 2 towards the atom at index 10 by 1.6176 angstrom in the cif file.", "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 0.5137 0.6004 0.7901 1.0000\n Li Li3 1.0000 0.0850 0.6565 0.6199 1.0000\n Li Li4 1.0000 0.5052 0.2201 0.5950 1.0000\n Li Li5 1.0000 0.4863 0.3996 0.2099 1.0000\n Ti Ti1 1.0000 0.0218 0.9042 0.6942 1.0000\n Ti Ti2 1.0000 0.9782 0.0958 0.3058 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0009 0.6874 0.1061 1.0000\n Fe Fe3 1.0000 0.9991 0.3126 0.8939 1.0000\n O O1 1.0000 0.2452 0.9512 0.8458 1.0000\n O O2 1.0000 0.7815 0.8658 0.5399 1.0000\n O O3 1.0000 0.7497 0.6846 0.9330 1.0000\n O O4 1.0000 0.2528 0.7841 0.2401 1.0000\n O O5 1.0000 0.2289 0.5769 0.6603 1.0000\n O O6 1.0000 0.7711 0.4231 0.3397 1.0000\n O O7 1.0000 0.7472 0.2159 0.7599 1.0000\n O O8 1.0000 0.2503 0.3154 0.0670 1.0000\n O O9 1.0000 0.2185 0.1342 0.4601 1.0000\n O O10 1.0000 0.7548 0.0488 0.1542 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "4be0b2fe-078a-474b-8372-1e37679abb72", "mp_id": "mp-766040", "action_prompt": "Move the atom at index 10 towards the atom at index 16 by 2.9908 angstrom in the cif file.", "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 0.1434 0.3427 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 0.3995 0.5963 1.0000\n Li Li10 1.0000 0.3337 0.3371 0.6625 1.0000\n Li Li11 1.0000 0.2507 0.6371 0.4397 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 0.2356 0.5419 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": "MoveTowardsAtomAction", "problem_id": "37441030-3408-4f0e-8a51-8c57ab303a79", "mp_id": "mp-766051", "action_prompt": "Move the atom at index 8 towards the atom at index 26 by 1.6300 angstrom in the cif file.", "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 0.5853 0.8419 0.7423 1.0000\n Li Li2 1.0000 0.4409 0.6642 0.3278 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 0.8113 0.6431 0.0741 1.0000\n V V3 1.0000 0.1887 0.3569 0.9259 1.0000\n V V4 1.0000 0.0113 0.0701 0.7079 1.0000\n Si Si1 1.0000 0.3099 0.5374 0.5406 1.0000\n Si Si2 1.0000 0.2832 0.8253 0.0012 1.0000\n Si Si3 1.0000 0.7168 0.1747 0.9988 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 0.3009 0.8838 0.6466 1.0000\n O O3 1.0000 0.8945 0.8228 0.6741 1.0000\n O O4 1.0000 0.8087 0.9425 0.1131 1.0000\n O O5 1.0000 0.1152 0.6552 0.9808 1.0000\n O O6 1.0000 0.1602 0.7028 0.4471 1.0000\n O O7 1.0000 0.2773 0.8394 0.1688 1.0000\n O O8 1.0000 0.7588 0.5340 0.2833 1.0000\n O O9 1.0000 0.2412 0.4660 0.7167 1.0000\n O O10 1.0000 0.7227 0.1606 0.8312 1.0000\n O O11 1.0000 0.8398 0.2972 0.5529 1.0000\n O O12 1.0000 0.8848 0.3448 0.0192 1.0000\n O O13 1.0000 0.1913 0.0575 0.8869 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 0.4532 0.2680 0.0483 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "63f257fa-f337-44e3-b132-d52ea6d3a429", "mp_id": "mp-766137", "action_prompt": "Move the atom at index 11 towards the atom at index 15 by 1.9296 angstrom in the cif file.", "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 0.9784 0.6408 0.7386 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 0.0040 0.0030 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 0.6685 0.6664 0.7137 1.0000\n O O10 1.0000 0.0120 0.6719 0.9463 1.0000\n F F1 1.0000 0.3363 0.3303 0.7108 1.0000\n F F2 1.0000 0.6640 0.6692 0.2105 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "ecd9c5b9-2e61-4b29-8575-9454fb0b747d", "mp_id": "mp-766408", "action_prompt": "Move the atom at index 4 towards the atom at index 26 by 0.8455 angstrom in the cif file.", "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 0.6122 0.7455 0.9438 1.0000\n V V1 1.0000 0.3300 0.4117 0.4953 1.0000\n V V2 1.0000 0.7591 0.6998 0.5743 1.0000\n Si Si1 1.0000 0.2475 0.9496 0.1872 1.0000\n Si Si2 1.0000 0.3890 0.6380 0.2571 1.0000\n Si Si3 1.0000 0.8110 0.6149 0.2394 1.0000\n Si Si4 1.0000 0.8953 0.2762 0.1420 1.0000\n Si Si5 1.0000 0.1047 0.7238 0.8580 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 0.2226 0.9222 0.0091 1.0000\n O O2 1.0000 0.1438 0.4503 0.1377 1.0000\n O O3 1.0000 0.4096 0.8629 0.2605 1.0000\n O O4 1.0000 0.5744 0.6226 0.1818 1.0000\n O O5 1.0000 0.9931 0.8070 0.1964 1.0000\n O O6 1.0000 0.7362 0.3881 0.1239 1.0000\n O O7 1.0000 0.4280 0.6157 0.4216 1.0000\n O O8 1.0000 0.3536 0.1923 0.2576 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 0.8934 0.6195 0.4076 1.0000\n O O12 1.0000 0.9116 0.2115 0.2897 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 0.8562 0.5497 0.8623 1.0000\n O O20 1.0000 0.7774 0.0778 0.9909 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a2bfd700-251a-4c67-b04d-ea990a6001ef", "mp_id": "mp-766447", "action_prompt": "Move the atom at index 19 towards the atom at index 35 by 0.4368 angstrom in the cif file.", "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 0.1103 0.4749 0.2500 1.0000\n Li Li5 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li6 1.0000 0.5000 0.5000 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 0.6276 0.1699 0.4148 1.0000\n Cu Cu3 1.0000 0.9861 0.1407 0.7500 1.0000\n Cu Cu4 1.0000 0.0602 0.1628 0.2500 1.0000\n Cu Cu5 1.0000 0.5602 0.3372 0.7500 1.0000\n Cu Cu6 1.0000 0.4861 0.3593 0.2500 1.0000\n Cu Cu7 1.0000 0.1276 0.3301 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 0.4258 0.6844 0.2859 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": "MoveTowardsAtomAction", "problem_id": "39ce58d9-4273-426b-8334-e16ba9ff6f46", "mp_id": "mp-766539", "action_prompt": "Move the atom at index 23 towards the atom at index 36 by 0.1944 angstrom in the cif file.", "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 0.5000 0.0971 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 0.0171 0.0522 0.3544 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 0.5000 0.5816 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 0.5000 0.4374 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 0.6857 0.3087 0.4122 1.0000\n O O22 1.0000 0.3143 0.3087 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": "MoveTowardsAtomAction", "problem_id": "dd3ac9ee-9592-4ea6-b27a-3218b7f7c0ab", "mp_id": "mp-768276", "action_prompt": "Move the atom at index 20 towards the atom at index 35 by 0.5734 angstrom in the cif file.", "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 0.8703 0.0000 0.8703 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 0.1999 0.3344 0.8655 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 0.4071 0.9155 0.4916 1.0000\n Fe Fe10 1.0000 0.2946 0.1648 0.1298 1.0000\n Fe Fe11 1.0000 0.2522 0.2548 0.5071 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 0.5311 0.6656 0.8655 1.0000\n Fe Fe16 1.0000 0.5761 0.0845 0.4916 1.0000\n Fe Fe17 1.0000 0.6357 0.5000 0.1357 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 0.9147 0.2316 0.6831 1.0000\n O O4 1.0000 0.8195 0.0916 0.7279 1.0000\n O O5 1.0000 0.1513 0.4191 0.7323 1.0000\n O O6 1.0000 0.1805 0.9215 0.2590 1.0000\n O O7 1.0000 0.0077 0.7487 0.2590 1.0000\n O O8 1.0000 0.8570 0.5833 0.2737 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 0.3265 0.0671 0.7285 1.0000\n O O15 1.0000 0.3132 0.5809 0.7323 1.0000\n O O16 1.0000 0.4855 0.7493 0.7362 1.0000\n O O17 1.0000 0.6362 0.9084 0.7279 1.0000\n O O18 1.0000 0.3375 0.0785 0.2590 1.0000\n O O19 1.0000 0.5103 0.2513 0.2590 1.0000\n O O20 1.0000 0.6904 0.4167 0.2737 1.0000\n O O21 1.0000 0.4975 0.2376 0.7351 1.0000\n O O22 1.0000 0.4975 0.7624 0.2600 1.0000\n O O23 1.0000 0.6614 0.9329 0.2594 1.0000\n O O24 1.0000 0.6614 0.4020 0.7285 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "48588120-415f-4060-bc34-100b807d7c61", "mp_id": "mp-768373", "action_prompt": "Move the atom at index 25 towards the atom at index 4 by 1.4721 angstrom in the cif file.", "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 0.5761 0.2047 0.9556 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 0.5399 0.4296 0.9416 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": "MoveTowardsAtomAction", "problem_id": "5adc1a4e-280e-43bd-ba3b-a2367caa7d19", "mp_id": "mp-768854", "action_prompt": "Move the atom at index 17 towards the atom at index 23 by 0.5077 angstrom in the cif file.", "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 0.2584 0.8698 1.0000\n Li Li9 1.0000 0.0231 0.2584 0.8698 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 0.3424 0.6449 1.0000\n Mn Mn4 1.0000 0.7500 0.3358 0.1463 1.0000\n P P1 1.0000 0.7500 0.5823 0.3879 1.0000\n P P2 1.0000 0.7500 0.5853 0.8897 1.0000\n P P3 1.0000 0.2500 0.4177 0.6121 1.0000\n P P4 1.0000 0.2850 0.4486 0.1432 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 0.6878 0.8363 1.0000\n O O10 1.0000 0.5640 0.6878 0.8363 1.0000\n O O11 1.0000 0.2500 0.5899 0.6559 1.0000\n O O12 1.0000 0.7500 0.5744 0.5423 1.0000\n O O13 1.0000 0.2500 0.5816 0.1617 1.0000\n O O14 1.0000 0.7500 0.5687 0.0438 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 0.4313 0.9562 1.0000\n O O18 1.0000 0.7500 0.4184 0.8383 1.0000\n O O19 1.0000 0.0594 0.3257 0.6694 1.0000\n O O20 1.0000 0.4406 0.3257 0.6694 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 0.1561 0.0061 1.0000\n O O26 1.0000 0.7500 0.0798 0.7332 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": "MoveTowardsAtomAction", "problem_id": "b0dc0dd1-bfd8-4378-9746-db33052e85d3", "mp_id": "mp-768859", "action_prompt": "Move the atom at index 22 towards the atom at index 15 by 1.5774 angstrom in the cif file.", "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 0.9030 0.6171 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 0.2617 0.6360 1.0000\n Li Li7 1.0000 0.0207 0.2617 0.6360 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 0.3412 0.8986 1.0000\n Mn Mn4 1.0000 0.7500 0.3387 0.3926 1.0000\n P P1 1.0000 0.7500 0.5857 0.6389 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 0.9642 0.6394 1.0000\n C C2 1.0000 0.2500 0.9535 0.1463 1.0000\n C C3 1.0000 0.7500 0.0465 0.8537 1.0000\n C C4 1.0000 0.7500 0.0358 0.3606 1.0000\n O O1 1.0000 0.3831 0.8329 0.4157 1.0000\n O O2 1.0000 0.7500 0.9039 0.8148 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 0.5702 0.7930 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 0.4193 0.5863 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 0.3264 0.9207 1.0000\n O O20 1.0000 0.4401 0.3264 0.9207 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 0.1072 0.6682 1.0000\n O O25 1.0000 0.7500 0.1520 0.2672 1.0000\n O O26 1.0000 0.7500 0.0802 0.9745 1.0000\n O O27 1.0000 0.2500 0.0961 0.1852 1.0000\n O O28 1.0000 0.7500 0.0759 0.4832 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "72fb991d-c7f9-4289-b5bc-b90d3340b78d", "mp_id": "mp-769049", "action_prompt": "Move the atom at index 17 towards the atom at index 13 by 2.7976 angstrom in the cif file.", "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 0.7500 0.4436 1.0000\n Ba Ba3 1.0000 0.7183 0.2500 0.5564 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 0.7500 0.6787 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 0.2419 0.5892 0.3697 1.0000\n Cl Cl11 1.0000 0.7770 0.7500 0.5630 1.0000\n Cl Cl12 1.0000 0.2570 0.4936 0.5860 1.0000\n Cl Cl13 1.0000 0.2570 0.0064 0.5860 1.0000\n Cl Cl14 1.0000 0.7365 0.4774 0.7074 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": "MoveTowardsAtomAction", "problem_id": "eb7da06d-ac47-4a55-9e75-55b7e0c21d4d", "mp_id": "mp-769346", "action_prompt": "Move the atom at index 39 towards the atom at index 16 by 2.2565 angstrom in the cif file.", "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 0.6101 0.2649 0.3972 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 0.6616 0.8151 0.3702 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": "MoveTowardsAtomAction", "problem_id": "70b77366-9481-41ff-80b9-d4ba9131d7b9", "mp_id": "mp-769383", "action_prompt": "Move the atom at index 0 towards the atom at index 18 by 2.4773 angstrom in the cif file.", "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 0.3730 0.2934 0.7096 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 0.8431 0.1991 0.0577 1.0000\n Te Te1 1.0000 0.2948 0.7027 0.5646 1.0000\n Te Te2 1.0000 0.7052 0.7027 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 0.9137 0.8360 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 0.9638 0.6198 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 0.7420 0.4044 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 0.0863 0.1640 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": "MoveTowardsAtomAction", "problem_id": "e99c4cad-1242-4897-a862-084d86da1f3c", "mp_id": "mp-770406", "action_prompt": "Move the atom at index 5 towards the atom at index 10 by 2.3886 angstrom in the cif file.", "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 0.5370 0.3400 0.5798 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 0.0715 0.6520 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 0.5715 0.8480 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": "MoveTowardsAtomAction", "problem_id": "5589f872-4074-4c96-b075-0cc6abfbe7e6", "mp_id": "mp-770508", "action_prompt": "Move the atom at index 20 towards the atom at index 13 by 2.1497 angstrom in the cif file.", "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 0.0020 0.0024 0.9954 1.0000\n Li Li3 1.0000 0.0059 0.9950 0.4967 1.0000\n Li Li4 1.0000 0.6673 0.3289 0.3953 1.0000\n Ti Ti1 1.0000 0.1687 0.3399 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 0.1670 0.8291 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 0.6580 0.3383 0.9897 1.0000\n O O1 1.0000 0.1646 0.3233 0.6020 1.0000\n O O2 1.0000 0.4878 0.5195 0.3318 1.0000\n O O3 1.0000 0.3278 0.6686 0.1061 1.0000\n O O4 1.0000 0.0048 0.9970 0.3088 1.0000\n O O5 1.0000 0.0167 0.0202 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 0.4932 0.9584 0.3410 1.0000\n O O9 1.0000 0.6545 0.3478 0.2217 1.0000\n O O10 1.0000 0.1795 0.8492 0.6016 1.0000\n O O11 1.0000 0.5209 0.0392 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 0.5009 0.4671 0.8367 1.0000\n O O16 1.0000 0.8230 0.6766 0.0960 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d7b06d65-d4be-4574-b08f-7d50423bb6a7", "mp_id": "mp-770714", "action_prompt": "Move the atom at index 9 towards the atom at index 4 by 2.8214 angstrom in the cif file.", "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 0.1754 0.5818 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 0.2500 0.3566 0.2537 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 0.7500 0.4014 0.4576 1.0000\n O O9 1.0000 0.2500 0.5986 0.5424 1.0000\n O O10 1.0000 0.2500 0.6303 0.0742 1.0000\n O O11 1.0000 0.7500 0.6087 0.3069 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": "MoveTowardsAtomAction", "problem_id": "88cffcd7-41b7-4b8e-aac5-64f9d4f6f7bf", "mp_id": "mp-770847", "action_prompt": "Move the atom at index 25 towards the atom at index 28 by 2.0224 angstrom in the cif file.", "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 0.0073 0.4379 0.1158 1.0000\n La La6 1.0000 0.0073 0.4379 0.3842 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 0.5236 0.4277 0.2500 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 0.9764 0.9277 0.2500 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 0.6214 0.0723 0.2500 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 0.6848 0.4562 0.7356 1.0000\n O O11 1.0000 0.3647 0.5735 0.1403 1.0000\n O O12 1.0000 0.3647 0.5735 0.3597 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 0.8165 0.6875 0.0352 1.0000\n O O17 1.0000 0.8165 0.6875 0.4648 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": "MoveTowardsAtomAction", "problem_id": "868001e3-f61e-4810-a574-a37a1a648412", "mp_id": "mp-770865", "action_prompt": "Move the atom at index 6 towards the atom at index 13 by 1.6324 angstrom in the cif file.", "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 0.1385 0.6250 0.1115 1.0000\n Mn Mn4 1.0000 0.3615 0.3750 0.6115 1.0000\n Mn Mn5 1.0000 0.3750 0.6115 0.3615 1.0000\n Mn Mn6 1.0000 0.3885 0.8615 0.1250 1.0000\n Mn Mn7 1.0000 0.5355 0.2855 0.5356 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 0.1250 0.8750 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 0.0917 0.1233 0.3958 1.0000\n O O2 1.0000 0.1042 0.9083 0.6233 1.0000\n O O3 1.0000 0.1179 0.6179 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 0.1458 0.6267 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 0.3679 0.6321 0.1321 1.0000\n O O12 1.0000 0.3767 0.6042 0.5917 1.0000\n O O13 1.0000 0.3733 0.8417 0.3542 1.0000\n O O14 1.0000 0.3821 0.3821 0.3821 1.0000\n O O15 1.0000 0.3958 0.0917 0.1233 1.0000\n O O16 1.0000 0.4083 0.8767 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 0.8679 0.8679 0.8679 1.0000\n O O28 1.0000 0.8767 0.8958 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 0.9083 0.6233 0.1042 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "89c85c76-47af-4bd0-a85d-2c6801900bcc", "mp_id": "mp-770898", "action_prompt": "Move the atom at index 23 towards the atom at index 10 by 0.4825 angstrom in the cif file.", "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 0.1756 0.3438 0.7807 1.0000\n Ti Ti2 1.0000 0.1749 0.8314 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 0.6623 0.8322 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 0.0416 0.5223 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 0.4675 0.5143 0.6636 1.0000\n O O8 1.0000 0.4657 0.9506 0.6630 1.0000\n O O9 1.0000 0.3432 0.1711 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 0.8292 0.1737 0.9004 1.0000\n O O15 1.0000 0.9490 0.4690 0.1638 1.0000\n O O16 1.0000 0.7503 0.6585 0.9005 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "0beb6c05-619c-4fc7-bea7-b04a5b831aeb", "mp_id": "mp-770995", "action_prompt": "Move the atom at index 12 towards the atom at index 20 by 2.2848 angstrom in the cif file.", "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 0.4836 0.4693 0.5385 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 0.8440 0.0000 0.8368 1.0000\n O O6 1.0000 0.8440 0.0000 0.1632 1.0000\n O O7 1.0000 0.8247 0.5000 0.8329 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 0.1753 0.0000 0.6671 1.0000\n O O11 1.0000 0.1560 0.5000 0.3368 1.0000\n O O12 1.0000 0.1560 0.5000 0.6632 1.0000\n O O13 1.0000 0.3328 0.7512 0.8391 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": "MoveTowardsAtomAction", "problem_id": "db0b0bfb-12ba-4b81-8c84-6105d8d11586", "mp_id": "mp-771674", "action_prompt": "Move the atom at index 23 towards the atom at index 32 by 1.6814 angstrom in the cif file.", "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 0.7467 0.4612 0.0443 1.0000\n S S3 1.0000 0.0443 0.7467 0.4612 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 0.4612 0.0443 0.7467 1.0000\n O O1 1.0000 0.6705 0.9934 0.0384 1.0000\n O O2 1.0000 0.3428 0.9819 0.2778 1.0000\n O O3 1.0000 0.7200 0.6510 0.0284 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 0.0284 0.7200 0.6510 1.0000\n O O13 1.0000 0.9819 0.2778 0.3428 1.0000\n O O14 1.0000 0.4773 0.3996 0.7488 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 0.0384 0.6705 0.9934 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 0.9934 0.0384 0.6705 1.0000\n O O22 1.0000 0.2778 0.3428 0.9819 1.0000\n O O23 1.0000 0.6510 0.0284 0.7200 1.0000\n O O24 1.0000 0.3242 0.0228 0.9546 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "3fe575c5-2505-4baa-8c00-0779e0d278f1", "mp_id": "mp-772172", "action_prompt": "Move the atom at index 8 towards the atom at index 22 by 2.2408 angstrom in the cif file.", "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 0.6872 0.6837 0.3063 1.0000\n P P4 1.0000 0.2724 0.7502 0.5216 1.0000\n P P5 1.0000 0.4402 0.4468 0.5996 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 0.7957 0.6542 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 0.8654 0.6884 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 0.1559 0.9184 0.5902 1.0000\n O O9 1.0000 0.4977 0.7581 0.4427 1.0000\n O O10 1.0000 0.6542 0.7957 0.1517 1.0000\n O O11 1.0000 0.2989 0.5436 0.6592 1.0000\n O O12 1.0000 0.3116 0.1346 0.1708 1.0000\n O O13 1.0000 0.6884 0.8654 0.8292 1.0000\n O O14 1.0000 0.7011 0.4564 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 0.2017 0.7301 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": "MoveTowardsAtomAction", "problem_id": "6f6e5c01-2eb9-42e8-a5f8-c484d374d2b6", "mp_id": "mp-772550", "action_prompt": "Move the atom at index 2 towards the atom at index 15 by 1.6536 angstrom in the cif file.", "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 0.7964 0.6174 0.7701 1.0000\n Cr Cr2 1.0000 0.6174 0.7964 0.2701 1.0000\n Cr Cr3 1.0000 0.2270 0.2125 0.5545 1.0000\n Cr Cr4 1.0000 0.2036 0.3826 0.2299 1.0000\n O O1 1.0000 0.9697 0.7764 0.6672 1.0000\n O O2 1.0000 0.8971 0.3958 0.8130 1.0000\n O O3 1.0000 0.7764 0.9697 0.1672 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 0.6430 0.6493 0.0548 1.0000\n O O7 1.0000 0.3570 0.3507 0.9452 1.0000\n O O8 1.0000 0.3958 0.8971 0.3130 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": "MoveTowardsAtomAction", "problem_id": "0e9c3641-5dc1-410b-8389-ffe971f59121", "mp_id": "mp-772610", "action_prompt": "Move the atom at index 16 towards the atom at index 32 by 0.9054 angstrom in the cif file.", "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 0.7081 0.9576 0.5945 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 0.2919 0.0424 0.4055 1.0000\n Se Se1 1.0000 0.5284 0.7860 0.9245 1.0000\n Se Se2 1.0000 0.7860 0.5284 0.4245 1.0000\n Se Se3 1.0000 0.1198 0.8802 0.7500 1.0000\n Se Se4 1.0000 0.8802 0.1198 0.2500 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 0.7674 0.3371 0.5436 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 0.8226 0.5210 0.2892 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 0.3211 0.9202 0.6225 1.0000\n O O12 1.0000 0.7864 0.8738 0.2117 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 0.8886 0.7894 0.4578 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 0.5301 0.4240 0.3945 1.0000\n O O20 1.0000 0.2106 0.1114 0.0422 1.0000\n O O21 1.0000 0.2326 0.6629 0.4564 1.0000\n O O22 1.0000 0.9202 0.3211 0.1225 1.0000\n O O23 1.0000 0.1262 0.2136 0.2883 1.0000\n O O24 1.0000 0.4130 0.0279 0.2106 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "22bcff10-a896-4c1c-9219-e47cdc222e26", "mp_id": "mp-772749", "action_prompt": "Move the atom at index 33 towards the atom at index 6 by 2.9044 angstrom in the cif file.", "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 0.7823 0.8890 0.5003 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 0.1110 0.2177 0.4997 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 0.0543 0.8238 0.6824 1.0000\n Ti Ti15 1.0000 0.4918 0.7132 0.1929 1.0000\n Ti Ti16 1.0000 0.1762 0.9457 0.3176 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 0.9192 0.3241 0.6320 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 0.9555 0.8388 0.3124 1.0000\n O O5 1.0000 0.6759 0.0808 0.3680 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 0.5875 0.9926 0.6312 1.0000\n O O9 1.0000 0.8305 0.7138 0.6877 1.0000\n O O10 1.0000 0.2862 0.1695 0.3123 1.0000\n O O11 1.0000 0.5621 0.5313 0.4087 1.0000\n O O12 1.0000 0.8267 0.9598 0.8188 1.0000\n O O13 1.0000 0.0074 0.4125 0.3688 1.0000\n O O14 1.0000 0.1612 0.0445 0.6876 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 0.3400 0.7530 0.3593 1.0000\n O O19 1.0000 0.2470 0.6600 0.6407 1.0000\n O O20 1.0000 0.3246 0.9244 0.1279 1.0000\n O O21 1.0000 0.0402 0.1733 0.1812 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": "MoveTowardsAtomAction", "problem_id": "ad9af67d-51d8-4b85-a80f-caa2ee1649d9", "mp_id": "mp-772763", "action_prompt": "Move the atom at index 0 towards the atom at index 22 by 1.9551 angstrom in the cif file.", "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 0.4103 0.1902 0.5766 1.0000\n K K2 1.0000 0.0167 0.2473 0.7662 1.0000\n K K3 1.0000 0.5167 0.7527 0.2338 1.0000\n K K4 1.0000 0.9833 0.7527 0.2338 1.0000\n Sc Sc1 1.0000 0.7500 0.7758 0.6391 1.0000\n Sc Sc2 1.0000 0.2500 0.2242 0.3609 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 0.1181 0.5627 1.0000\n O O7 1.0000 0.2500 0.4566 0.5204 1.0000\n O O8 1.0000 0.7500 0.5434 0.4796 1.0000\n O O9 1.0000 0.2500 0.8819 0.4373 1.0000\n O O10 1.0000 0.5642 0.2375 0.3488 1.0000\n O O11 1.0000 0.9358 0.2375 0.3488 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": "MoveTowardsAtomAction", "problem_id": "7f7386e8-d15d-4451-813d-784fb9cb760a", "mp_id": "mp-772999", "action_prompt": "Move the atom at index 5 towards the atom at index 3 by 1.5062 angstrom in the cif file.", "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 0.1505 0.5246 0.3402 1.0000\n Bi Bi1 1.0000 0.2500 0.2201 0.6538 1.0000\n Bi Bi2 1.0000 0.7500 0.7799 0.3462 1.0000\n B B1 1.0000 0.2500 0.2716 0.9309 1.0000\n B B2 1.0000 0.7500 0.7284 0.0691 1.0000\n O O1 1.0000 0.7500 0.6973 0.9307 1.0000\n O O2 1.0000 0.2500 0.0424 0.8589 1.0000\n O O3 1.0000 0.2500 0.4725 0.8269 1.0000\n O O4 1.0000 0.9381 0.1977 0.6671 1.0000\n O O5 1.0000 0.5619 0.1977 0.6671 1.0000\n O O6 1.0000 0.2500 0.8408 0.5865 1.0000\n O O7 1.0000 0.7500 0.5884 0.5484 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": "MoveTowardsAtomAction", "problem_id": "4a24aa8a-868f-491b-8d2b-6dea5d216826", "mp_id": "mp-773070", "action_prompt": "Move the atom at index 26 towards the atom at index 27 by 1.8260 angstrom in the cif file.", "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 0.3917 0.6318 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 0.0518 0.6500 1.0000\n O O3 1.0000 0.3183 0.0328 0.1415 1.0000\n O O4 1.0000 0.3290 0.5482 0.7821 1.0000\n O O5 1.0000 0.3914 0.0269 0.9340 1.0000\n O O6 1.0000 0.4006 0.0653 0.5091 1.0000\n O O7 1.0000 0.4633 0.0358 0.7115 1.0000\n O O8 1.0000 0.4716 0.5324 0.0772 1.0000\n O O9 1.0000 0.5313 0.3580 0.4488 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 0.0364 0.8587 1.0000\n O O30 1.0000 0.2521 0.0350 0.3430 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bad8fe81-1530-42e7-9c25-c30b949b4dae", "mp_id": "mp-774146", "action_prompt": "Move the atom at index 5 towards the atom at index 9 by 0.7789 angstrom in the cif file.", "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 0.9750 0.4729 0.0000 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 0.0036 0.3987 0.2119 1.0000\n O O1 1.0000 0.5073 0.9686 0.0000 1.0000\n O O2 1.0000 0.9981 0.7172 0.0000 1.0000\n O O3 1.0000 0.4927 0.4686 0.0000 1.0000\n O O4 1.0000 0.0019 0.2172 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "2e3546ff-7428-4dce-83d3-55212304e884", "mp_id": "mp-774370", "action_prompt": "Move the atom at index 10 towards the atom at index 25 by 2.5886 angstrom in the cif file.", "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 0.2404 0.7414 0.3016 1.0000\n Li Li2 1.0000 0.7414 0.2404 0.3016 1.0000\n Li Li3 1.0000 0.4009 0.9003 0.7164 1.0000\n Li Li4 1.0000 0.9003 0.4009 0.7164 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 0.1800 0.1800 0.0120 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 0.0063 0.0063 0.6278 1.0000\n Mn Mn5 1.0000 0.2183 0.5766 0.5175 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 0.9989 0.9989 0.0002 1.0000\n B B6 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4613 0.4613 0.1934 1.0000\n O O2 1.0000 0.9581 0.9581 0.1946 1.0000\n O O3 1.0000 0.0363 0.5444 0.5579 1.0000\n O O4 1.0000 0.5444 0.0363 0.5579 1.0000\n O O5 1.0000 0.0958 0.0958 0.8871 1.0000\n O O6 1.0000 0.5968 0.5968 0.8843 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 0.0296 0.5296 0.8592 1.0000\n O O10 1.0000 0.5296 0.0296 0.8592 1.0000\n O O11 1.0000 0.3752 0.8762 0.2224 1.0000\n O O12 1.0000 0.8762 0.3752 0.2224 1.0000\n O O13 1.0000 0.4420 0.4420 0.9224 1.0000\n O O14 1.0000 0.9420 0.9420 0.9205 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 0.3616 0.8612 0.5271 1.0000\n O O18 1.0000 0.8612 0.3616 0.5271 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "48fd1237-fea0-4456-bc17-81d6c790703f", "mp_id": "mp-774459", "action_prompt": "Move the atom at index 38 towards the atom at index 48 by 0.7455 angstrom in the cif file.", "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 0.3478 0.2119 0.5332 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 0.1255 0.5631 0.1863 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 0.6197 0.5542 0.1870 1.0000\n S S28 1.0000 0.1318 0.0662 0.1866 1.0000\n S S29 1.0000 0.6200 0.0661 0.1868 1.0000\n S S30 1.0000 0.3787 0.1887 0.0687 1.0000\n S S31 1.0000 0.8814 0.6834 0.0637 1.0000\n S S32 1.0000 0.8814 0.1972 0.0635 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9306ae47-8a34-45b2-82da-821e37befed4", "mp_id": "mp-774822", "action_prompt": "Move the atom at index 12 towards the atom at index 10 by 2.1988 angstrom in the cif file.", "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 0.8771 0.8771 0.8771 1.0000\n Mn Mn1 1.0000 1.0000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 1.0000 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2597 0.2598 0.2596 1.0000\n O O2 1.0000 0.7403 0.7402 0.7404 1.0000\n O O3 1.0000 0.2648 0.2648 0.7071 1.0000\n O O4 1.0000 0.7071 0.2649 0.2648 1.0000\n O O5 1.0000 0.2648 0.7071 0.2648 1.0000\n O O6 1.0000 0.7352 0.2929 0.7352 1.0000\n O O7 1.0000 0.2716 0.7138 0.3778 1.0000\n O O8 1.0000 0.7352 0.7352 0.2929 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "f25fbfb7-1b51-435c-8c69-8171b92b5b01", "mp_id": "mp-774929", "action_prompt": "Move the atom at index 36 towards the atom at index 24 by 0.6960 angstrom in the cif file.", "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 0.9339 0.0661 0.2500 1.0000\n Na Na7 1.0000 0.9289 0.6765 0.2589 1.0000\n Na Na8 1.0000 0.6769 0.9289 0.1353 1.0000\n Na Na9 1.0000 0.6765 0.9289 0.7589 1.0000\n Na Na10 1.0000 0.9289 0.6769 0.6353 1.0000\n Bi Bi1 1.0000 0.5000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.0000 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 0.2798 0.7227 0.9405 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 0.6672 0.7298 0.5521 1.0000\n C C5 1.0000 0.3328 0.2702 0.4479 1.0000\n C C6 1.0000 0.7227 0.2798 0.4405 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 0.2846 0.8537 0.8173 1.0000\n O O9 1.0000 0.3862 0.3327 0.8177 1.0000\n O O10 1.0000 0.6673 0.6138 0.6823 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 0.8888 0.2902 0.6103 1.0000\n O O14 1.0000 0.3333 0.2823 0.5686 1.0000\n O O15 1.0000 0.6033 0.1488 0.5655 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 0.6667 0.7177 0.4314 1.0000\n O O19 1.0000 0.3967 0.8512 0.4345 1.0000\n O O20 1.0000 0.0559 0.6948 0.3750 1.0000\n O O21 1.0000 0.0622 0.9389 0.3741 1.0000\n O O22 1.0000 0.8537 0.2846 0.3173 1.0000\n O O23 1.0000 0.3327 0.3862 0.3177 1.0000\n O O24 1.0000 0.7154 0.1463 0.1827 1.0000\n O O25 1.0000 0.6138 0.6673 0.1823 1.0000\n O O26 1.0000 0.0611 0.9378 0.1259 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 0.4054 0.7130 0.9351 1.0000\n O O30 1.0000 0.7177 0.6667 0.9314 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": "MoveTowardsAtomAction", "problem_id": "eb2bb923-aecf-432d-8f29-a14ae4e2068c", "mp_id": "mp-774940", "action_prompt": "Move the atom at index 26 towards the atom at index 15 by 1.1156 angstrom in the cif file.", "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 0.8553 0.8553 0.8553 1.0000\n Mn Mn2 1.0000 0.6443 0.6443 0.6443 1.0000\n Mn Mn3 1.0000 0.3574 0.3574 0.3574 1.0000\n Ni Ni1 1.0000 0.9948 0.9948 0.9948 1.0000\n Ni Ni2 1.0000 0.5007 0.5007 0.5007 1.0000\n Sb Sb1 1.0000 0.1428 0.1428 0.1428 1.0000\n P P1 1.0000 0.9522 0.2524 0.5487 1.0000\n P P2 1.0000 0.5487 0.9522 0.2524 1.0000\n P P3 1.0000 0.2524 0.5487 0.9522 1.0000\n P P4 1.0000 0.7461 0.4573 0.0490 1.0000\n P P5 1.0000 0.4573 0.0490 0.7461 1.0000\n P P6 1.0000 0.0490 0.7461 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 0.9413 0.0887 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 0.7559 0.4063 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 0.8151 0.6091 0.0134 1.0000\n O O10 1.0000 0.4063 0.5570 0.7559 1.0000\n O O11 1.0000 0.9129 0.2533 0.0631 1.0000\n O O12 1.0000 0.6091 0.0134 0.8151 1.0000\n O O13 1.0000 0.3892 0.9928 0.1816 1.0000\n O O14 1.0000 0.0887 0.7421 0.9413 1.0000\n O O15 1.0000 0.5742 0.5188 0.3288 1.0000\n O O16 1.0000 0.1816 0.3892 0.9928 1.0000\n O O17 1.0000 0.4350 0.2492 0.5942 1.0000\n O O18 1.0000 0.2533 0.0631 0.9129 1.0000\n O O19 1.0000 0.2492 0.5942 0.4350 1.0000\n O O20 1.0000 0.0134 0.8151 0.6091 1.0000\n O O21 1.0000 0.5072 0.1101 0.3155 1.0000\n O O22 1.0000 0.0631 0.9129 0.2533 1.0000\n O O23 1.0000 0.3155 0.5072 0.1101 1.0000\n O O24 1.0000 0.1101 0.3155 0.5072 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "31040d07-5947-4805-83f8-371c0dcb1cfc", "mp_id": "mp-775126", "action_prompt": "Move the atom at index 33 towards the atom at index 35 by 0.7438 angstrom in the cif file.", "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 0.0149 0.4566 0.4965 1.0000\n Mn Mn5 1.0000 0.9700 0.8863 0.3305 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 0.5326 0.5654 0.3414 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 0.7094 0.7729 0.2522 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 0.3505 0.3843 0.4302 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 0.8369 0.1540 0.4185 1.0000\n F F3 1.0000 0.6651 0.8661 0.5786 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 0.6888 0.3681 0.5731 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 0.2143 0.6000 0.2688 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 0.3023 0.8833 0.4511 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": "MoveTowardsAtomAction", "problem_id": "c33a12e5-c478-4266-8b78-f15127852794", "mp_id": "mp-775216", "action_prompt": "Move the atom at index 11 towards the atom at index 17 by 2.9883 angstrom in the cif file.", "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 0.5000 0.5000 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 0.7649 0.6988 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 0.8685 0.6442 1.0000\n Te Te4 1.0000 0.5174 0.4600 0.5842 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 0.5397 0.3479 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 0.7165 0.3946 1.0000\n O O10 1.0000 0.7500 0.0385 0.3618 1.0000\n O O11 1.0000 0.2500 0.9615 0.6382 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 0.4603 0.6521 1.0000\n O O16 1.0000 0.7500 0.9603 0.8479 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 0.7835 0.8946 1.0000\n O O20 1.0000 0.7500 0.4615 0.8618 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "fd2ba0df-2ffe-47f7-81f9-7fc43cc806d5", "mp_id": "mp-775224", "action_prompt": "Move the atom at index 2 towards the atom at index 25 by 1.7132 angstrom in the cif file.", "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 0.5020 0.6184 0.5760 1.0000\n V V3 1.0000 0.3574 0.3574 0.3574 1.0000\n P P1 1.0000 0.5402 0.9644 0.2500 1.0000\n P P2 1.0000 0.2500 0.5402 0.9644 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 0.0778 0.7179 0.9342 1.0000\n O O8 1.0000 0.4269 0.5670 0.7831 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 0.2254 0.3647 0.9910 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 0.2132 0.5720 0.4414 1.0000\n O O17 1.0000 0.5720 0.4414 0.2132 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 0.1356 0.2809 0.5082 1.0000\n O O24 1.0000 0.5082 0.1356 0.2809 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1f4a7126-7167-4679-ae30-8faab1d170cb", "mp_id": "mp-775268", "action_prompt": "Move the atom at index 10 towards the atom at index 20 by 0.2402 angstrom in the cif file.", "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 0.3209 0.3487 0.9159 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 0.6618 0.6531 0.7915 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 0.6514 0.6618 0.0412 1.0000\n Mn Mn1 1.0000 0.9933 0.3262 0.5591 1.0000\n Mn Mn2 1.0000 0.9963 0.3294 0.0585 1.0000\n Mn Mn3 1.0000 0.9646 0.6763 0.9252 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 0.3306 0.9958 0.8076 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 0.9963 0.3343 0.8114 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 0.3344 0.9954 0.0621 1.0000\n O O1 1.0000 0.7535 0.0707 0.7903 1.0000\n O O2 1.0000 0.7527 0.0700 0.2910 1.0000\n O O3 1.0000 0.9300 0.2537 0.9521 1.0000\n O O4 1.0000 0.4208 0.0331 0.9163 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 0.9631 0.5779 0.8268 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 0.6293 0.7280 0.9442 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 0.5779 0.9623 0.0774 1.0000\n O O21 1.0000 0.0699 0.7512 0.5415 1.0000\n O O22 1.0000 0.0699 0.7526 0.0410 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": "MoveTowardsAtomAction", "problem_id": "9c0f1f49-e224-49e7-baf8-12501fd28345", "mp_id": "mp-775340", "action_prompt": "Move the atom at index 6 towards the atom at index 33 by 2.9878 angstrom in the cif file.", "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 0.7852 0.3582 0.2069 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 0.8154 0.0452 0.1552 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": "MoveTowardsAtomAction", "problem_id": "70abfef5-ad88-46d8-9cf3-2dd771a83749", "mp_id": "mp-775989", "action_prompt": "Move the atom at index 28 towards the atom at index 25 by 1.9753 angstrom in the cif file.", "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 0.6493 0.6493 0.6493 1.0000\n Fe Fe3 1.0000 0.3510 0.3510 0.3510 1.0000\n Sb Sb1 1.0000 0.9971 0.9971 0.9971 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 0.5380 0.9605 0.2503 1.0000\n P P3 1.0000 0.2503 0.5380 0.9605 1.0000\n P P4 1.0000 0.7507 0.4594 0.0415 1.0000\n P P5 1.0000 0.4594 0.0415 0.7507 1.0000\n P P6 1.0000 0.0415 0.7507 0.4594 1.0000\n O O1 1.0000 0.8839 0.6996 0.4912 1.0000\n O O2 1.0000 0.6996 0.4912 0.8839 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 0.5608 0.7668 0.4170 1.0000\n O O9 1.0000 0.8020 0.6172 0.0078 1.0000\n O O10 1.0000 0.4170 0.5608 0.7668 1.0000\n O O11 1.0000 0.9183 0.2677 0.0610 1.0000\n O O12 1.0000 0.6172 0.0078 0.8020 1.0000\n O O13 1.0000 0.3823 0.9918 0.1991 1.0000\n O O14 1.0000 0.0827 0.7332 0.9405 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 0.3093 0.4163 0.7137 1.0000\n O O18 1.0000 0.2677 0.0610 0.9183 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 0.5075 0.1164 0.3025 1.0000\n O O22 1.0000 0.0610 0.9183 0.2677 1.0000\n O O23 1.0000 0.3025 0.5075 0.1164 1.0000\n O O24 1.0000 0.1164 0.3025 0.5075 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "444f286e-9277-4459-91f6-6a129b058ff9", "mp_id": "mp-776097", "action_prompt": "Move the atom at index 16 towards the atom at index 6 by 1.7096 angstrom in the cif file.", "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 0.2044 0.6298 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 0.3400 0.1079 0.4617 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 0.2214 0.3090 0.1957 1.0000\n O O10 1.0000 0.2214 0.6910 0.6957 1.0000\n O O11 1.0000 0.2956 0.1298 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 0.7123 0.5726 0.1377 1.0000\n O O19 1.0000 0.7877 0.9274 0.6377 1.0000\n O O20 1.0000 0.7877 0.0726 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 0.7956 0.3702 0.9699 1.0000\n O O24 1.0000 0.7956 0.6298 0.4699 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "277dbf27-771b-4918-8b71-cf9972e554ef", "mp_id": "mp-776529", "action_prompt": "Move the atom at index 4 towards the atom at index 15 by 2.6305 angstrom in the cif file.", "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 0.0014 0.4983 0.5009 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 0.7459 0.7231 0.2773 1.0000\n Fe Fe1 1.0000 0.2566 0.7369 0.8246 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 0.8701 0.8661 0.6515 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 0.1033 0.9950 0.6658 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 0.6793 0.9504 0.5947 1.0000\n O O6 1.0000 0.8753 0.8225 0.8224 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 0.6937 0.4731 0.2766 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": "MoveTowardsAtomAction", "problem_id": "4c5f2113-99d7-4aac-9402-5d7cc40784f8", "mp_id": "mp-7767", "action_prompt": "Move the atom at index 5 towards the atom at index 1 by 0.7809 angstrom in the cif file.", "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 0.5000 0.5000 0.0000 1.0000\n Ag Ag2 1.0000 0.5000 0.0000 0.5000 1.0000\n F F1 1.0000 0.0161 0.2581 0.7581 1.0000\n F F2 1.0000 0.3731 0.7560 0.7440 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 0.5000 0.7500 0.2500 1.0000\n F F6 1.0000 0.5000 0.2500 0.7500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "56b56498-018f-4a8b-ae0b-e261db850c99", "mp_id": "mp-776873", "action_prompt": "Move the atom at index 16 towards the atom at index 19 by 0.7785 angstrom in the cif file.", "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 0.9980 0.0017 0.0014 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 0.4980 0.5406 0.7514 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 0.4202 0.7905 0.5403 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 0.9980 0.7517 0.7125 1.0000\n Cr Cr16 1.0000 0.9980 0.7517 0.2125 1.0000\n O O1 1.0000 0.1828 0.4851 0.2212 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 0.2671 0.7748 0.0074 1.0000\n O O8 1.0000 0.2672 0.4595 0.5074 1.0000\n O O9 1.0000 0.2792 0.9956 0.7684 1.0000\n O O10 1.0000 0.2792 0.2265 0.2684 1.0000\n O O11 1.0000 0.2792 0.4956 0.9532 1.0000\n O O12 1.0000 0.2792 0.7265 0.4532 1.0000\n O O13 1.0000 0.7168 0.7769 0.7343 1.0000\n O O14 1.0000 0.7169 0.0077 0.2343 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 0.7289 0.0439 0.7766 1.0000\n O O19 1.0000 0.7289 0.2286 0.9953 1.0000\n O O20 1.0000 0.7289 0.5439 0.4954 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 0.8132 0.7347 0.9592 1.0000\n O O24 1.0000 0.8133 0.9534 0.4592 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "a0116614-7240-46f7-bad8-24ad834526d2", "mp_id": "mp-777288", "action_prompt": "Move the atom at index 12 towards the atom at index 16 by 2.1799 angstrom in the cif file.", "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 0.9584 0.2205 0.7890 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 0.0333 0.6528 0.8904 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 0.4658 0.1888 0.6718 1.0000\n V V5 1.0000 0.5218 0.8097 0.3278 1.0000\n V V6 1.0000 0.9755 0.6998 0.6636 1.0000\n O O1 1.0000 0.2095 0.3601 0.6877 1.0000\n O O2 1.0000 0.2897 0.4190 0.2335 1.0000\n O O3 1.0000 0.7820 0.6111 0.3131 1.0000\n O O4 1.0000 0.7914 0.3036 0.9790 1.0000\n O O5 1.0000 0.7816 0.9485 0.6453 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 0.4309 0.2057 0.5517 1.0000\n F F5 1.0000 0.0828 0.0164 0.8859 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 0.7163 0.4568 0.6398 1.0000\n F F12 1.0000 0.9199 0.5802 0.7827 1.0000\n F F13 1.0000 0.3846 0.5367 0.8906 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 0.2814 0.8660 0.6972 1.0000\n F F19 1.0000 0.7022 0.8062 0.9730 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c3427339-1cf3-4021-9ea8-efa3540ebd1c", "mp_id": "mp-777458", "action_prompt": "Move the atom at index 11 towards the atom at index 1 by 2.7028 angstrom in the cif file.", "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 0.1343 0.9821 0.6721 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 0.5741 0.1483 0.6570 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": "MoveTowardsAtomAction", "problem_id": "925d5e53-8279-4394-bb1e-54264a3d4654", "mp_id": "mp-777764", "action_prompt": "Move the atom at index 21 towards the atom at index 36 by 2.3008 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.8149 0.8076 0.7622 1.0000\n Fe Fe2 1.0000 0.1851 0.1924 0.2378 1.0000\n P P1 1.0000 0.3275 0.8056 0.7429 1.0000\n P P2 1.0000 0.2382 0.8055 0.4779 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 0.3593 0.9824 0.9676 1.0000\n H H2 1.0000 0.8189 0.8181 0.4305 1.0000\n H H3 1.0000 0.3090 0.8638 0.1035 1.0000\n H H4 1.0000 0.9203 0.7413 0.2051 1.0000\n H H5 1.0000 0.6903 0.6943 0.3987 1.0000\n H H6 1.0000 0.8572 0.6630 0.0095 1.0000\n H H7 1.0000 0.6499 0.6255 0.0035 1.0000\n H H8 1.0000 0.0998 0.6599 0.0842 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 0.3834 0.5492 0.4562 1.0000\n H H13 1.0000 0.0797 0.2587 0.7949 1.0000\n H H14 1.0000 0.6910 0.1362 0.8965 1.0000\n H H15 1.0000 0.1811 0.1819 0.5695 1.0000\n H H16 1.0000 0.6407 0.0176 0.0324 1.0000\n O O1 1.0000 0.4779 0.8780 0.7910 1.0000\n O O2 1.0000 0.2705 0.9857 0.0632 1.0000\n O O3 1.0000 0.1925 0.9602 0.3811 1.0000\n O O4 1.0000 0.3630 0.8603 0.5760 1.0000\n O O5 1.0000 0.1114 0.8540 0.8138 1.0000\n O O6 1.0000 0.9760 0.7475 0.1015 1.0000\n O O7 1.0000 0.8270 0.7137 0.3797 1.0000\n O O8 1.0000 0.7870 0.6263 0.9450 1.0000\n O O9 1.0000 0.7617 0.5648 0.6744 1.0000\n O O10 1.0000 0.0758 0.7125 0.5652 1.0000\n O O11 1.0000 0.4155 0.6551 0.3931 1.0000\n O O12 1.0000 0.3816 0.5897 0.7462 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 0.1730 0.2863 0.6203 1.0000\n O O21 1.0000 0.0240 0.2525 0.8985 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 0.8075 0.0398 0.6189 1.0000\n O O25 1.0000 0.7295 0.0143 0.9368 1.0000\n O O26 1.0000 0.5221 0.1220 0.2090 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "bab920fb-8212-4771-a07a-bf220cd2d763", "mp_id": "mp-778141", "action_prompt": "Move the atom at index 22 towards the atom at index 43 by 0.4998 angstrom in the cif file.", "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 0.2329 0.8981 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 0.0574 0.1119 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 0.3931 0.9325 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 0.9461 0.7041 0.4408 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 0.1558 0.0761 1.0000\n O O14 1.0000 0.5062 0.6820 0.9689 1.0000\n O O15 1.0000 0.4938 0.3180 0.0311 1.0000\n O O16 1.0000 0.1075 0.8442 0.9239 1.0000\n O O17 1.0000 0.1065 0.1978 0.2940 1.0000\n O O18 1.0000 0.8109 0.0015 0.4351 1.0000\n O O19 1.0000 0.5357 0.2149 0.2373 1.0000\n O O20 1.0000 0.6075 0.1558 0.5761 1.0000\n O O21 1.0000 0.2652 0.5308 0.1762 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 0.6069 0.0675 1.0000\n O O27 1.0000 0.7652 0.4692 0.3238 1.0000\n O O28 1.0000 0.3109 0.9985 0.0649 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "28319ae3-5ac3-47d0-9a3c-125a2688ec55", "mp_id": "mp-778158", "action_prompt": "Move the atom at index 25 towards the atom at index 20 by 2.6800 angstrom in the cif file.", "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 0.0120 0.6672 0.1913 1.0000\n Fe Fe5 1.0000 0.0044 0.6668 0.6906 1.0000\n B B1 1.0000 0.9952 0.3370 0.0640 1.0000\n B B2 1.0000 0.9961 0.3373 0.5636 1.0000\n B B3 1.0000 0.6677 0.0053 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 0.7765 0.4518 0.6034 1.0000\n O O3 1.0000 0.7404 0.0692 0.0498 1.0000\n O O4 1.0000 0.9752 0.5820 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 0.6547 0.7374 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 0.2701 0.3586 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": "MoveTowardsAtomAction", "problem_id": "8e5a6956-398e-4782-a96e-b815f67343fc", "mp_id": "mp-778252", "action_prompt": "Move the atom at index 60 towards the atom at index 41 by 1.3771 angstrom in the cif file.", "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 0.9805 0.3773 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 0.8889 0.9732 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 0.0917 0.1994 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 0.8067 0.2878 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 0.7090 0.9838 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 0.1198 0.4553 0.9240 1.0000\n O O21 1.0000 0.8396 0.5242 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 0.9133 0.2373 0.7229 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": "MoveTowardsAtomAction", "problem_id": "a44be0ed-3703-4da0-bef4-4602b2f4c2c8", "mp_id": "mp-778260", "action_prompt": "Move the atom at index 3 towards the atom at index 33 by 1.0139 angstrom in the cif file.", "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 0.2498 0.9822 0.3017 1.0000\n Li Li2 1.0000 0.7502 0.9822 0.3017 1.0000\n Li Li3 1.0000 0.2504 0.3012 0.7161 1.0000\n Li Li4 1.0000 0.7490 0.3703 0.5748 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 0.0000 0.6286 0.3592 1.0000\n Fe Fe1 1.0000 0.5000 0.6335 0.3596 1.0000\n B B1 1.0000 0.0000 0.0003 0.9998 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": "MoveTowardsAtomAction", "problem_id": "4f383800-5337-4ccd-b22d-4332f94e5fff", "mp_id": "mp-779095", "action_prompt": "Move the atom at index 15 towards the atom at index 2 by 2.6689 angstrom in the cif file.", "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 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.3690 0.3042 0.1616 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 0.6727 0.6811 0.3250 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 0.0584 0.6192 0.1618 1.0000\n F F2 1.0000 0.6986 0.3185 0.4921 1.0000\n F F3 1.0000 0.7589 0.7723 0.5394 1.0000\n F F4 1.0000 0.1075 0.0937 0.1994 1.0000\n F F5 1.0000 0.4328 0.4338 0.8660 1.0000\n F F6 1.0000 0.5672 0.5662 0.1340 1.0000\n F F7 1.0000 0.8925 0.9063 0.8006 1.0000\n F F8 1.0000 0.9417 0.9449 0.5095 1.0000\n F F9 1.0000 0.3014 0.6815 0.5079 1.0000\n F F10 1.0000 0.9416 0.3808 0.8382 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "34e8a9ec-6662-4846-9edb-14092b841dd3", "mp_id": "mp-779789", "action_prompt": "Move the atom at index 11 towards the atom at index 29 by 2.1711 angstrom in the cif file.", "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 0.6508 0.6870 0.3586 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 0.1671 0.5229 0.2910 1.0000\n Mn Mn4 1.0000 0.8295 0.4404 0.5793 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 0.8292 0.9755 0.2112 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 0.6704 0.4642 0.2025 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 0.8191 0.3272 0.1571 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 0.4108 0.4859 0.1891 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": "MoveTowardsAtomAction", "problem_id": "d84804e0-a52c-4f0a-b600-ac96d2e82458", "mp_id": "mp-780121", "action_prompt": "Move the atom at index 0 towards the atom at index 18 by 2.3984 angstrom in the cif file.", "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 0.2793 0.4418 0.1104 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 0.0745 0.5732 0.2842 1.0000\n O O2 1.0000 0.5732 0.0745 0.2842 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 0.4504 0.4504 0.1821 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 0.2958 0.2958 0.8027 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 0.6730 0.1705 0.6721 1.0000\n F F6 1.0000 0.1705 0.6730 0.6721 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "c53fe552-7434-4656-9a6d-317134b3f0f8", "mp_id": "mp-780175", "action_prompt": "Move the atom at index 10 towards the atom at index 30 by 0.7498 angstrom in the cif file.", "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 0.5202 0.7830 0.3114 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 0.0666 0.4853 0.4641 1.0000\n Fe Fe4 1.0000 0.8674 0.8937 0.3760 1.0000\n Fe Fe5 1.0000 0.3674 0.6063 0.6240 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 0.3160 0.4346 0.3804 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 0.3042 0.6396 0.1115 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 0.2999 0.4942 0.1948 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 0.4244 0.2857 0.4460 1.0000\n O O14 1.0000 0.9244 0.2143 0.5540 1.0000\n O O15 1.0000 0.1714 0.3697 0.4631 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 0.5756 0.7143 0.5540 1.0000\n O O21 1.0000 0.1269 0.1380 0.8375 1.0000\n O O22 1.0000 0.3286 0.8697 0.4631 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": "MoveTowardsAtomAction", "problem_id": "6f90e372-3302-4fd9-9a52-3a22b9a69a18", "mp_id": "mp-780392", "action_prompt": "Move the atom at index 22 towards the atom at index 2 by 0.9540 angstrom in the cif file.", "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 0.8263 0.5018 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 0.6856 0.7108 0.7063 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": "MoveTowardsAtomAction", "problem_id": "a36c1bac-c082-4542-aa81-f848a62ec1a7", "mp_id": "mp-780797", "action_prompt": "Move the atom at index 27 towards the atom at index 4 by 2.5495 angstrom in the cif file.", "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 0.1926 0.8072 0.5006 1.0000\n O O4 1.0000 0.1800 0.7982 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 0.6851 0.6920 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 0.2969 0.2985 0.3994 1.0000\n F F5 1.0000 0.2898 0.2987 0.2013 1.0000\n F F6 1.0000 0.8044 0.1974 0.4987 1.0000\n F F7 1.0000 0.8572 0.4238 0.5551 1.0000\n F F8 1.0000 0.8001 0.2020 0.1002 1.0000\n F F9 1.0000 0.7909 0.1939 0.3000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "d19a3070-c721-4deb-b291-ba97636868d1", "mp_id": "mp-782009", "action_prompt": "Move the atom at index 66 towards the atom at index 47 by 0.3720 angstrom in the cif file.", "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 0.0481 0.0640 0.8752 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 0.3565 0.2766 0.8893 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 0.5583 0.1074 0.0701 1.0000\n Br Br17 1.0000 0.9597 0.4426 0.6261 1.0000\n Br Br18 1.0000 0.2532 0.0470 0.0938 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 0.1863 0.2762 0.0251 1.0000\n Br Br38 1.0000 0.5581 0.6135 0.5698 1.0000\n Br Br39 1.0000 0.4410 0.4242 0.1813 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 0.4417 0.8926 0.9299 1.0000\n Br Br52 1.0000 0.1709 0.5428 0.1402 1.0000\n Br Br53 1.0000 0.1161 0.8231 0.9421 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": "MoveTowardsAtomAction", "problem_id": "9701a642-a6b6-414b-83fb-a50744e46bcf", "mp_id": "mp-7926", "action_prompt": "Move the atom at index 8 towards the atom at index 9 by 1.4232 angstrom in the cif file.", "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 0.6667 0.3333 0.1221 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 0.1131 1.0000\n Se Se6 1.0000 0.0000 0.0000 0.5602 1.0000\n Se Se7 1.0000 0.0000 0.0000 0.1838 1.0000\n Se Se8 1.0000 0.0000 0.0000 0.6838 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "13522fb4-fcdf-4ddf-8632-3a58b5081b7b", "mp_id": "mp-803628", "action_prompt": "Move the atom at index 30 towards the atom at index 18 by 2.4397 angstrom in the cif file.", "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 0.5000 0.5000 1e-06 1.0000\n Li Li2 1.0000 0.0000 1.0000 0.5000 1.0000\n Li Li3 1.0000 0.2499 0.2503 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 0.7472 0.2473 0.2506 1.0000\n Li Li7 1.0000 0.0000 0.5000 3e-06 1.0000\n Li Li8 1.0000 0.5000 0.0000 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 1.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.2524 0.7507 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 0.7527 0.7489 0.2513 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.0176 0.5196 0.2653 1.0000\n O O2 1.0000 0.5082 0.0214 0.7680 1.0000\n O O3 1.0000 0.4918 0.9786 0.2320 1.0000\n O O4 1.0000 0.9824 0.4804 0.7347 1.0000\n O O5 1.0000 0.2543 0.7749 0.9999 1.0000\n O O6 1.0000 0.7369 0.2633 0.5015 1.0000\n O O7 1.0000 0.2631 0.7367 0.4985 1.0000\n O O8 1.0000 0.7457 0.2251 0.0001 1.0000\n O O9 1.0000 0.2549 0.2666 0.5007 1.0000\n O O10 1.0000 0.7696 0.7582 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 0.2304 0.2418 0.9965 1.0000\n O O14 1.0000 0.7451 0.7334 0.4993 1.0000\n O O15 1.0000 0.4180 0.9811 0.2328 1.0000\n O O16 1.0000 0.5032 0.4958 0.7369 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "1841f2ff-0f72-425a-be5e-38bc79b78420", "mp_id": "mp-8058", "action_prompt": "Move the atom at index 3 towards the atom at index 8 by 1.6081 angstrom in the cif file.", "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 0.3750 0.6250 0.7500 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 0.1314 0.7089 0.4225 1.0000\n O O1 1.0000 0.3000 0.2318 0.4318 1.0000\n O O2 1.0000 0.8682 0.3000 0.5682 1.0000\n O O3 1.0000 0.2318 0.3000 0.9318 1.0000\n O O4 1.0000 0.3000 0.8682 0.0682 1.0000\n O O5 1.0000 0.1318 0.7000 0.4318 1.0000\n O O6 1.0000 0.7000 0.7682 0.5682 1.0000\n O O7 1.0000 0.7000 0.1318 0.9318 1.0000\n O O8 1.0000 0.7682 0.7000 0.0682 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "61dd9e2f-49ec-4da2-97d5-15174b8d291f", "mp_id": "mp-807001", "action_prompt": "Move the atom at index 9 towards the atom at index 0 by 2.3408 angstrom in the cif file.", "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 0.1144 0.8545 0.3927 1.0000\n Fe Fe5 1.0000 0.8856 0.1455 0.6073 1.0000\n Fe Fe6 1.0000 0.4354 0.7717 0.2756 1.0000\n Fe Fe7 1.0000 0.2072 0.9584 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 0.2310 0.2563 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 0.0370 0.0593 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 0.9630 0.9407 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": "MoveTowardsAtomAction", "problem_id": "4091562e-6b74-4e5d-b4ef-54386bcb9d97", "mp_id": "mp-818638", "action_prompt": "Move the atom at index 1 towards the atom at index 9 by 2.1978 angstrom in the cif file.", "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 0.8518 0.8006 0.3984 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 0.8672 0.3881 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": "MoveTowardsAtomAction", "problem_id": "7bb38f46-5603-4b9b-a10a-7c0c2cb772a9", "mp_id": "mp-850260", "action_prompt": "Move the atom at index 10 towards the atom at index 42 by 1.3548 angstrom in the cif file.", "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 0.8477 0.0661 0.3890 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 0.6523 0.6871 0.3586 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 0.3091 0.3064 0.5330 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 0.6735 0.7754 0.5389 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 0.1735 0.7128 0.4535 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 0.3159 0.5811 0.4046 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 0.2959 0.8259 0.5103 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": "MoveTowardsAtomAction", "problem_id": "5a6c5208-91b1-4d7e-b8a8-7e68ad965017", "mp_id": "mp-850784", "action_prompt": "Move the atom at index 12 towards the atom at index 20 by 2.7738 angstrom in the cif file.", "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 0.5250 0.2234 0.5391 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 0.0127 0.8372 0.5912 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 0.9873 0.1628 0.4088 1.0000\n Mn Mn6 1.0000 0.6359 0.4897 0.7439 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 0.4383 0.7716 0.4882 1.0000\n B B4 1.0000 0.4257 0.0479 0.3095 1.0000\n B B5 1.0000 0.0921 0.3826 0.6385 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 0.4368 0.8993 0.5971 1.0000\n O O5 1.0000 0.1872 0.4382 0.1146 1.0000\n O O6 1.0000 0.8449 0.7648 0.4382 1.0000\n O O7 1.0000 0.5600 0.1364 0.7629 1.0000\n O O8 1.0000 0.7551 0.8356 0.7127 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 0.1551 0.2352 0.5618 1.0000\n O O14 1.0000 0.8128 0.5618 0.8854 1.0000\n O O15 1.0000 0.5632 0.1007 0.4029 1.0000\n O O16 1.0000 0.2415 0.4608 0.7294 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": "MoveTowardsAtomAction", "problem_id": "8b3f7c3e-6235-4c13-a9dd-7f1e944fc7cb", "mp_id": "mp-850942", "action_prompt": "Move the atom at index 28 towards the atom at index 14 by 2.8602 angstrom in the cif file.", "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 0.9949 0.8489 0.7467 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 0.4898 0.6488 0.5955 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 0.5132 0.3485 0.7470 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 0.7073 0.3953 0.6427 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 0.5981 0.3905 0.3634 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": "MoveTowardsAtomAction", "problem_id": "6a5740c1-fa7b-4c4b-a11f-0247165a2d08", "mp_id": "mp-861324", "action_prompt": "Move the atom at index 2 towards the atom at index 19 by 1.5724 angstrom in the cif file.", "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 0.2030 0.3234 0.0341 1.0000\n Ga Ga2 1.0000 0.0010 0.8250 0.1535 1.0000\n Ga Ga3 1.0000 0.3930 0.1593 0.1677 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 0.4997 0.1764 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 0.9171 0.1910 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 0.0614 0.4859 0.1686 1.0000\n O O6 1.0000 0.5776 0.5253 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 0.0759 0.4745 0.8222 1.0000\n O O20 1.0000 0.5601 0.5150 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": "MoveTowardsAtomAction", "problem_id": "6667c6fc-c6cb-4383-868b-2ac271d9d808", "mp_id": "mp-861689", "action_prompt": "Move the atom at index 31 towards the atom at index 12 by 1.0335 angstrom in the cif file.", "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 0.8752 0.6218 0.5100 1.0000\n Li Li3 1.0000 0.8758 0.1285 0.5158 1.0000\n Li Li4 1.0000 0.6249 0.6230 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 0.1240 0.6232 0.2490 1.0000\n Cr Cr1 1.0000 0.8746 0.8741 0.2454 1.0000\n Cr Cr2 1.0000 0.8744 0.6222 0.9958 1.0000\n Cr Cr3 1.0000 0.8743 0.3735 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 0.7727 0.3714 0.5412 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": "MoveTowardsAtomAction", "problem_id": "edba3722-e99d-486a-b1d1-bbe52ffd50a8", "mp_id": "mp-863022", "action_prompt": "Move the atom at index 2 towards the atom at index 0 by 0.3862 angstrom in the cif file.", "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 0.2639 0.0540 0.0272 1.0000\n Ta Ta2 1.0000 0.7607 0.9694 0.9942 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": "MoveTowardsAtomAction", "problem_id": "0febb038-073e-4900-8336-64ccccd680ab", "mp_id": "mp-863365", "action_prompt": "Move the atom at index 7 towards the atom at index 36 by 1.7177 angstrom in the cif file.", "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 0.6355 0.7638 0.3179 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 0.8838 0.1162 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 0.1611 0.3508 0.1504 1.0000\n O O21 1.0000 0.3206 0.0658 0.9852 1.0000\n O O22 1.0000 0.0658 0.3206 0.4852 1.0000\n O O23 1.0000 0.1223 0.1584 0.8407 1.0000\n O O24 1.0000 0.1584 0.1223 0.3407 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "154e35c9-f1f3-46db-ba38-32e41ed3c14e", "mp_id": "mp-863428", "action_prompt": "Move the atom at index 19 towards the atom at index 47 by 2.9428 angstrom in the cif file.", "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 0.4005 0.4005 0.5995 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 0.0705 0.7951 0.2100 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 0.1421 0.5051 0.0246 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 0.3344 0.6089 0.3946 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 0.9137 0.9137 0.0862 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 0.7984 0.9639 0.0708 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 0.1638 0.7469 0.8226 1.0000\n O O19 1.0000 0.7469 0.1638 0.2666 1.0000\n O O20 1.0000 0.0664 0.4735 0.9581 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 0.4393 0.3241 0.7495 1.0000\n O O27 1.0000 0.0766 0.9455 0.1264 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 0.4221 0.4671 0.9509 1.0000\n O O33 1.0000 0.8298 0.0262 0.5370 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": "MoveTowardsAtomAction", "problem_id": "71a51064-e45b-4ce0-a93e-11092b7a0de6", "mp_id": "mp-863754", "action_prompt": "Move the atom at index 8 towards the atom at index 5 by 0.4004 angstrom in the cif file.", "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 0.4618 0.7796 0.3247 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 0.7447 0.9181 0.3274 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": "MoveTowardsAtomAction", "problem_id": "1ac7e54d-6d58-4d38-a2ea-596716ba57f8", "mp_id": "mp-865205", "action_prompt": "Move the atom at index 8 towards the atom at index 13 by 2.8920 angstrom in the cif file.", "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 0.8530 0.1470 0.4410 1.0000\n Dy Dy3 1.0000 0.1470 0.8530 0.5591 1.0000\n Dy Dy4 1.0000 0.0517 0.9483 0.8484 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 0.2020 0.5746 0.3909 1.0000\n Ni Ni6 1.0000 0.3900 0.1085 0.3278 1.0000\n Ni Ni7 1.0000 0.3899 0.6100 0.3277 1.0000\n Ni Ni8 1.0000 0.8915 0.6100 0.3278 1.0000\n Ni Ni9 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni10 1.0000 0.1085 0.3900 0.6722 1.0000\n Ni Ni11 1.0000 0.6100 0.3900 0.6722 1.0000\n Ni Ni12 1.0000 0.6100 0.8915 0.6722 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": "MoveTowardsAtomAction", "problem_id": "0b1f76a0-1f99-40cc-abc3-6e558307f8cb", "mp_id": "mp-866298", "action_prompt": "Move the atom at index 22 towards the atom at index 11 by 2.2275 angstrom in the cif file.", "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 0.7500 0.2306 0.9984 1.0000\n Na Na2 1.0000 0.2500 0.7694 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 0.7500 0.8602 0.8433 1.0000\n Si Si2 1.0000 0.2500 0.1398 0.1567 1.0000\n Si Si3 1.0000 0.7500 0.5527 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 0.9911 0.9657 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 0.5089 0.9657 0.7489 1.0000\n O O7 1.0000 0.7500 0.8635 0.0243 1.0000\n O O8 1.0000 0.2500 0.1365 0.9757 1.0000\n O O9 1.0000 0.7500 0.7618 0.5237 1.0000\n O O10 1.0000 0.2500 0.2382 0.4763 1.0000\n O O11 1.0000 0.5133 0.4189 0.6868 1.0000\n O O12 1.0000 0.0133 0.5811 0.3132 1.0000\n O O13 1.0000 0.2875 0.4161 0.1780 1.0000\n O O14 1.0000 0.9867 0.4189 0.6868 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "b2f2fd36-ac8f-4261-9b87-2b16d6a993c8", "mp_id": "mp-866520", "action_prompt": "Move the atom at index 5 towards the atom at index 26 by 1.3555 angstrom in the cif file.", "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 0.7470 0.2041 0.4764 1.0000\n Ca Ca3 1.0000 0.7530 0.2041 0.9764 1.0000\n Ca Ca4 1.0000 0.2530 0.7959 0.5236 1.0000\n Ca Ca5 1.0000 0.3310 0.7407 0.2827 1.0000\n Ca Ca6 1.0000 0.8204 0.3204 0.2928 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 0.7646 0.7433 0.4055 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 0.0141 0.9922 0.3721 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": "MoveTowardsAtomAction", "problem_id": "8d2abf15-4013-40bc-8a50-15373dcb3737", "mp_id": "mp-867606", "action_prompt": "Move the atom at index 23 towards the atom at index 35 by 1.2412 angstrom in the cif file.", "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 0.0094 0.4065 0.1303 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 0.0965 0.9798 0.5469 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 0.3215 0.7732 0.1162 1.0000\n P P5 1.0000 0.8215 0.2268 0.8838 1.0000\n P P6 1.0000 0.1715 0.1475 0.8994 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 0.2625 0.9538 0.9522 1.0000\n O O2 1.0000 0.1039 0.9709 0.7745 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 0.1032 0.7051 0.4920 1.0000\n O O9 1.0000 0.8673 0.7261 0.4847 1.0000\n O O10 1.0000 0.2491 0.6006 0.2388 1.0000\n O O11 1.0000 0.7107 0.6078 0.2243 1.0000\n O O12 1.0000 0.4802 0.5152 0.0276 1.0000\n O O13 1.0000 0.9026 0.3559 0.9780 1.0000\n O O14 1.0000 0.2107 0.3922 0.7757 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 0.1674 0.1830 0.4490 1.0000\n O O20 1.0000 0.9886 0.1007 0.4970 1.0000\n O O21 1.0000 0.1141 0.1976 0.0692 1.0000\n O O22 1.0000 0.3649 0.9994 0.2375 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": "MoveTowardsAtomAction", "problem_id": "4cadc45f-08cf-4765-af53-11a7661f3002", "mp_id": "mp-881189", "action_prompt": "Move the atom at index 0 towards the atom at index 3 by 1.5114 angstrom in the cif file.", "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 0.1262 0.2543 0.4612 1.0000\n Li Li2 1.0000 0.8215 0.8475 0.3476 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.6642 0.6684 0.6645 1.0000\n Fe Fe3 1.0000 0.3358 0.3316 0.3355 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.1670 0.6669 0.6623 1.0000\n Co Co3 1.0000 0.8330 0.3331 0.3377 1.0000\n O O1 1.0000 0.4174 0.8906 0.6893 1.0000\n O O2 1.0000 0.9194 0.8886 0.6720 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 0.7398 0.7593 0.9819 1.0000\n O O7 1.0000 0.5897 0.5596 0.3534 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 0.4103 0.4404 0.6466 1.0000\n O O12 1.0000 0.9182 0.4474 0.6531 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "10dc3c28-2d48-4346-80d0-d945b697cce2", "mp_id": "mp-9275", "action_prompt": "Move the atom at index 33 towards the atom at index 30 by 0.7838 angstrom in the cif file.", "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 0.3333 0.6667 0.3540 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 0.6667 0.3333 0.3540 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 0.0000 0.6192 0.4428 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 0.2905 0.2030 0.6263 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 0.2364 0.0000 0.3435 1.0000\n O O23 1.0000 0.7636 0.7636 0.3435 1.0000\n O O24 1.0000 0.7636 0.0000 0.6565 1.0000\n O O25 1.0000 1.0000 0.2364 0.3435 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 0.0000 0.5970 0.2500 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": "MoveTowardsAtomAction", "problem_id": "59e54839-a0e9-4d24-9997-994de6809c10", "mp_id": "mp-9324", "action_prompt": "Move the atom at index 1 towards the atom at index 5 by 2.6106 angstrom in the cif file.", "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 0.5532 0.4019 0.2500 1.0000\n Ba Ba3 1.0000 0.7217 0.0846 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 0.3629 0.2783 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 0.3168 0.8677 0.2500 1.0000\n N N3 1.0000 0.5508 0.6832 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 0.1323 0.4492 0.2500 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "9f79c0cc-a1b7-4eb3-adb8-ed1832da2729", "mp_id": "mp-935710", "action_prompt": "Move the atom at index 7 towards the atom at index 6 by 2.8645 angstrom in the cif file.", "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 0.9403 0.7525 0.9591 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 0.5026 0.5553 0.1406 1.0000\n P P3 1.0000 0.4974 0.4447 0.8594 1.0000\n P P4 1.0000 0.5210 0.4050 0.8331 1.0000\n O O1 1.0000 0.0843 0.9932 0.4057 1.0000\n O O2 1.0000 0.1467 0.8665 0.2753 1.0000\n O O3 1.0000 0.2911 0.5781 0.0242 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 0.4090 0.6886 0.1778 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 0.7089 0.4219 0.9758 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": "MoveTowardsAtomAction", "problem_id": "b75c6f3b-922d-48a1-b29c-00892fb6ae0e", "mp_id": "mp-9403", "action_prompt": "Move the atom at index 48 towards the atom at index 23 by 2.9564 angstrom in the cif file.", "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 0.8709 0.2637 0.4655 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 0.8202 0.4893 0.8389 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": "MoveTowardsAtomAction", "problem_id": "557e2af4-a7a0-42b4-aa21-cbb0a5d4e047", "mp_id": "mp-9417", "action_prompt": "Move the atom at index 10 towards the atom at index 13 by 0.2299 angstrom in the cif file.", "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 0.8746 0.1246 0.7493 1.0000\n Sm Sm2 1.0000 0.1254 0.8754 0.2507 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 1.0000 0.5000 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 0.5329 0.1836 0.3668 1.0000\n O O6 1.0000 0.8112 0.7082 0.3486 1.0000\n O O7 1.0000 0.1888 0.2918 0.6514 1.0000\n O O8 1.0000 0.4626 0.8595 0.6513 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "26711fda-d00f-44ea-bfe2-bf4b36151375", "mp_id": "mp-978989", "action_prompt": "Move the atom at index 14 towards the atom at index 4 by 1.2698 angstrom in the cif file.", "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 0.5456 0.4544 0.0484 1.0000\n Tc Tc2 1.0000 0.4544 0.5456 0.5484 1.0000\n Tc Tc3 1.0000 0.5456 0.0913 0.0484 1.0000\n Tc Tc4 1.0000 0.9087 0.4544 0.0484 1.0000\n Tc Tc5 1.0000 0.0913 0.5456 0.5484 1.0000\n Tc Tc6 1.0000 0.4544 0.9087 0.5484 1.0000\n Tc Tc7 1.0000 0.1237 0.8763 0.2549 1.0000\n Tc Tc8 1.0000 0.8763 0.1237 0.7549 1.0000\n Tc Tc9 1.0000 0.1237 0.2474 0.2549 1.0000\n Tc Tc10 1.0000 0.7526 0.8763 0.2549 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 0.6354 0.6030 0.3909 1.0000\n B B2 1.0000 0.1893 0.8107 0.8401 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 0.6215 0.8107 0.8401 1.0000\n B B6 1.0000 0.1893 0.3785 0.8401 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "36bca1d2-7bec-4201-8fb3-df1fbf27a29a", "mp_id": "mp-979264", "action_prompt": "Move the atom at index 2 towards the atom at index 6 by 2.1957 angstrom in the cif file.", "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 0.8109 0.8270 0.0798 1.0000\n Te Te2 1.0000 0.0798 0.8109 0.8270 1.0000\n Te Te3 1.0000 0.6087 0.1117 0.8483 1.0000\n Te Te4 1.0000 0.6730 0.6891 0.4202 1.0000\n Te Te5 1.0000 0.6891 0.4202 0.6730 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 0.7500 0.7500 0.7500 1.0000\n Rh Rh2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cl Cl1 1.0000 0.0143 0.7500 0.4857 1.0000\n Cl Cl2 1.0000 0.7500 0.4857 0.0143 1.0000\n Cl Cl3 1.0000 0.4857 0.0143 0.7500 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": "MoveTowardsAtomAction", "problem_id": "79a74e11-be07-4bdc-8f39-d360d6d06726", "mp_id": "mp-982385", "action_prompt": "Move the atom at index 31 towards the atom at index 15 by 0.8651 angstrom in the cif file.", "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 0.4784 0.0024 0.1764 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 0.0606 0.7500 0.9948 1.0000\n Np Np11 1.0000 0.9394 0.2500 0.0052 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 0.3024 0.7500 0.2355 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "887d817d-7fde-4d6f-b133-dd7a0980599d", "mp_id": "mp-985468", "action_prompt": "Move the atom at index 4 towards the atom at index 6 by 1.0730 angstrom in the cif file.", "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 0.5000 0.0000 0.1159 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.1159 1.0000\n Ga Ga3 1.0000 0.3204 0.5000 0.3750 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 0.5000 0.0000 0.8841 1.0000\n Ga Ga8 1.0000 0.0000 0.5000 0.8841 1.0000\n Co Co1 1.0000 1e-06 0.0000 0.0000 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7d389a14-9c42-4720-9a8e-6f368b438652", "mp_id": "mp-991772", "action_prompt": "Move the atom at index 18 towards the atom at index 15 by 0.5225 angstrom in the cif file.", "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 0.6081 0.3072 1.0000\n Pr Pr3 1.0000 0.6991 0.1388 0.5307 1.0000\n Pr Pr4 1.0000 0.3919 0.3009 0.1621 1.0000\n Pr Pr5 1.0000 0.1388 0.3919 0.6928 1.0000\n Pr Pr6 1.0000 0.3009 0.8612 0.4693 1.0000\n Pr Pr7 1.0000 0.6081 0.6991 0.8379 1.0000\n O O1 1.0000 0.9338 0.6744 0.7349 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 0.4191 0.5981 1.0000\n O O9 1.0000 0.1790 0.5617 0.1426 1.0000\n O O10 1.0000 0.4191 0.1790 0.7407 1.0000\n O O11 1.0000 0.5617 0.5809 0.4019 1.0000\n O O12 1.0000 0.7783 0.4465 0.8099 1.0000\n" }, { "action_type": "MoveTowardsAtomAction", "problem_id": "7b28bfcb-52e0-4672-be47-ccdf5725cbce", "mp_id": "mp-997585", "action_prompt": "Move the atom at index 15 towards the atom at index 26 by 0.2763 angstrom in the cif file.", "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 0.2502 0.2502 0.2502 1.0000\n La La2 1.0000 0.2502 0.2502 0.7498 1.0000\n La La3 1.0000 0.2502 0.7498 0.2502 1.0000\n La La4 1.0000 0.2502 0.7498 0.7498 1.0000\n La La5 1.0000 0.7498 0.2502 0.2502 1.0000\n La La6 1.0000 0.7498 0.2502 0.7498 1.0000\n La La7 1.0000 0.7498 0.7498 0.2502 1.0000\n La La8 1.0000 0.7498 0.7498 0.7498 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 0.0323 0.0162 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 0.5000 0.0000 0.2504 1.0000\n O O14 1.0000 0.5000 0.0000 0.7496 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 0.2504 0.0000 0.5000 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 0.7496 0.0000 0.5000 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": "MoveTowardsAtomAction", "problem_id": "6f5c5d07-bf63-403b-9410-6e99a258f76c", "mp_id": "mp-998746", "action_prompt": "Move the atom at index 0 towards the atom at index 18 by 1.9209 angstrom in the cif file.", "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 0.6158 0.2716 0.6790 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 0.2500 0.4210 0.1686 1.0000\n Ge Ge1 1.0000 0.2500 0.1618 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" } ]