[ { "action_type": "ChangeAtomAction", "problem_id": "f6ba9351-db52-4b75-93b2-223fcb5d5fa9", "mp_id": "mp-1013842", "action_prompt": "Change the atom at index 77 into Pu in the cif file. The indices of atoms are started from 0.", "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 Na12Mn8Ge12O45PuO2\n_chemical_formula_sum \"Na12 Mn8 Ge12 O47 Pu1\"\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 0.9007 0.3873 0.5820 1.0000\n O O32 1.0000 0.3880 0.3054 0.4868 1.0000\n O O33 1.0000 0.1945 0.1123 0.0132 1.0000\n O O34 1.0000 0.1126 0.5990 0.9178 1.0000\n O O35 1.0000 0.1809 0.1944 0.5811 1.0000\n O O36 1.0000 0.5822 0.1812 0.1948 1.0000\n O O37 1.0000 0.0132 0.3186 0.9011 1.0000\n O O38 1.0000 0.9002 0.0136 0.3191 1.0000\n O O39 1.0000 0.5989 0.9174 0.1120 1.0000\n O O40 1.0000 0.1812 0.4866 0.5993 1.0000\n O O41 1.0000 0.5815 0.9004 0.3870 1.0000\n O O42 1.0000 0.3187 0.9178 0.3055 1.0000\n O O43 1.0000 0.4868 0.5991 0.1813 1.0000\n O O44 1.0000 0.3872 0.5820 0.9008 1.0000\n O O45 1.0000 0.9180 0.3054 0.3187 1.0000\n Pu Pu1 1.0000 0.0135 0.1948 0.1128 1.0000\n O O46 1.0000 0.1130 0.0134 0.1945 1.0000\n O O47 1.0000 0.4178 0.8188 0.8052 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "46828016-bd96-43b5-863b-33d238637376", "mp_id": "mp-1015026", "action_prompt": "Change the atom at index 8 into Dy in the cif file. The indices of atoms are started from 0.", "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 Cr4N4DyN3\n_chemical_formula_sum \"Cr4 N7 Dy1\"\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 0.9639 0.0444 0.4974 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 Dy Dy1 1.0000 0.4805 0.5504 0.6258 1.0000\n N N5 1.0000 0.5504 0.4805 0.1258 1.0000\n N N6 1.0000 0.2621 0.7988 0.9636 1.0000\n N N7 1.0000 0.7988 0.2621 0.4636 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "91c788b9-4415-4b07-8f10-0ebcba566a03", "mp_id": "mp-1016569", "action_prompt": "Change the atom at index 14 into Ce in the cif file. The indices of atoms are started from 0.", "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 Mg12Nb2CeCd\n_chemical_formula_sum \"Mg12 Nb2 Ce1 Cd1\"\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 0.2409 0.9136 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 Ce Ce1 1.0000 0.5000 0.5000 0.1739 1.0000\n Cd Cd1 1.0000 0.5000 0.0000 0.6739 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f1df1d24-b6a9-4a51-9e2b-f3fb5548d299", "mp_id": "mp-1016660", "action_prompt": "Change the atom at index 6 into Cu in the cif file. The indices of atoms are started from 0.", "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 Hf2Mg4CuMg7Mo2\n_chemical_formula_sum \"Hf2 Mg11 Cu1 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 Cu Cu1 1.0000 0.5000 0.7429 0.4277 1.0000\n Mg Mg5 1.0000 0.5000 0.0000 0.1692 1.0000\n Mg Mg6 1.0000 0.0000 0.2460 0.5746 1.0000\n Mg Mg7 1.0000 0.0000 0.7540 0.5746 1.0000\n Mg Mg8 1.0000 0.0000 0.5000 0.8270 1.0000\n Mg Mg9 1.0000 0.5000 0.7571 0.9277 1.0000\n Mg Mg10 1.0000 0.5000 0.2429 0.9277 1.0000\n Mg Mg11 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": "ChangeAtomAction", "problem_id": "247885f4-15b6-467d-9b6c-ab0fa52a02f6", "mp_id": "mp-1020181", "action_prompt": "Change the atom at index 3 into Ni in the cif file. The indices of atoms are started from 0.", "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 Na3NiZn2B12O22\n_chemical_formula_sum \"Na3 Ni1 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 Ni Ni1 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 0.2125 0.2598 0.3459 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": "ChangeAtomAction", "problem_id": "dba09174-5e88-49dd-a701-79e4be458af0", "mp_id": "mp-1020716", "action_prompt": "Change the atom at index 37 into Lu in the cif file. The indices of atoms are started from 0.", "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 Rb12B4S12O9LuO38\n_chemical_formula_sum \"Rb12 B4 S12 O47 Lu1\"\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 Lu Lu1 1.0000 0.1200 0.2257 0.9421 1.0000\n O O10 1.0000 0.7836 0.1779 0.5579 1.0000\n O O11 1.0000 0.7164 0.2743 0.3943 1.0000\n O O12 1.0000 0.6200 0.6779 0.8943 1.0000\n O O13 1.0000 0.8800 0.7743 0.0579 1.0000\n O O14 1.0000 0.2164 0.8221 0.4421 1.0000\n O O15 1.0000 0.2836 0.7257 0.6057 1.0000\n O O16 1.0000 0.1643 0.1341 0.2435 1.0000\n O O17 1.0000 0.3357 0.5791 0.9698 1.0000\n O O18 1.0000 0.1094 0.3659 0.5302 1.0000\n O O19 1.0000 0.3906 0.9209 0.2565 1.0000\n O O20 1.0000 0.8357 0.8659 0.7565 1.0000\n O O21 1.0000 0.6643 0.4209 0.0302 1.0000\n O O22 1.0000 0.8906 0.6341 0.4698 1.0000\n O O23 1.0000 0.6094 0.0791 0.7435 1.0000\n O O24 1.0000 0.6992 0.6261 0.4123 1.0000\n O O25 1.0000 0.8008 0.2132 0.9269 1.0000\n O O26 1.0000 0.7862 0.8739 0.5731 1.0000\n O O27 1.0000 0.7138 0.2868 0.0877 1.0000\n O O28 1.0000 0.3008 0.3739 0.5877 1.0000\n O O29 1.0000 0.1992 0.7868 0.0731 1.0000\n O O30 1.0000 0.2138 0.1261 0.4269 1.0000\n O O31 1.0000 0.2862 0.7132 0.9123 1.0000\n O O32 1.0000 0.4377 0.6178 0.3004 1.0000\n O O33 1.0000 0.0623 0.3627 0.1802 1.0000\n O O34 1.0000 0.6826 0.8822 0.3198 1.0000\n O O35 1.0000 0.8174 0.1373 0.1996 1.0000\n O O36 1.0000 0.5623 0.3822 0.6996 1.0000\n O O37 1.0000 0.9377 0.6373 0.8198 1.0000\n O O38 1.0000 0.3174 0.1178 0.6802 1.0000\n O O39 1.0000 0.1826 0.8627 0.8004 1.0000\n O O40 1.0000 0.5211 0.5692 0.4470 1.0000\n O O41 1.0000 0.9789 0.4259 0.0481 1.0000\n O O42 1.0000 0.8778 0.9308 0.4519 1.0000\n O O43 1.0000 0.6222 0.0741 0.0530 1.0000\n O O44 1.0000 0.4789 0.4308 0.5530 1.0000\n O O45 1.0000 0.0211 0.5741 0.9519 1.0000\n O O46 1.0000 0.1222 0.0692 0.5481 1.0000\n O O47 1.0000 0.3778 0.9259 0.9470 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "59df9a14-ab1b-4b78-ae89-da5322368fd4", "mp_id": "mp-1021278", "action_prompt": "Change the atom at index 4 into No in the cif file. The indices of atoms are started from 0.", "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 Li2Mg2NoMg9Ga2\n_chemical_formula_sum \"Li2 Mg11 No1 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 No No1 1.0000 0.0000 0.7494 0.0851 1.0000\n Mg Mg3 1.0000 0.0000 0.2506 0.0851 1.0000\n Mg Mg4 1.0000 0.0000 0.0000 0.3321 1.0000\n Mg Mg5 1.0000 0.0000 0.5000 0.3314 1.0000\n Mg Mg6 1.0000 0.5000 0.7492 0.9165 1.0000\n Mg Mg7 1.0000 0.5000 0.2508 0.9165 1.0000\n Mg Mg8 1.0000 0.0000 0.2494 0.5851 1.0000\n Mg Mg9 1.0000 0.0000 0.7506 0.5851 1.0000\n Mg Mg10 1.0000 0.0000 0.5000 0.8321 1.0000\n Mg Mg11 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": "ChangeAtomAction", "problem_id": "bc675f48-9199-4f3d-a327-62f69b4bbd2a", "mp_id": "mp-1021658", "action_prompt": "Change the atom at index 0 into Eu in the cif file. The indices of atoms are started from 0.", "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 EuMg11V2Sb2\n_chemical_formula_sum \"Eu1 Mg11 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 Eu Eu1 1.0000 0.0000 0.2451 0.0814 1.0000\n Mg Mg1 1.0000 0.0000 0.7549 0.0814 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.8348 1.0000\n Mg Mg3 1.0000 0.5000 0.2459 0.9143 1.0000\n Mg Mg4 1.0000 0.5000 0.7541 0.9143 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.6679 1.0000\n Mg Mg6 1.0000 0.0000 0.7451 0.5814 1.0000\n Mg Mg7 1.0000 0.0000 0.2549 0.5814 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.3348 1.0000\n Mg Mg9 1.0000 0.5000 0.7459 0.4143 1.0000\n Mg Mg10 1.0000 0.5000 0.2541 0.4143 1.0000\n Mg Mg11 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": "ChangeAtomAction", "problem_id": "4c716195-8a0b-4a6d-ba33-cf14bc4e39b8", "mp_id": "mp-1021682", "action_prompt": "Change the atom at index 8 into O in the cif file. The indices of atoms are started from 0.", "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 Li2Mg6OMg5V2\n_chemical_formula_sum \"Li2 Mg11 O1 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 O O1 1.0000 0.0000 0.7514 0.5831 1.0000\n Mg Mg7 1.0000 0.0000 0.2486 0.5831 1.0000\n Mg Mg8 1.0000 0.5000 0.7436 0.4126 1.0000\n Mg Mg9 1.0000 0.5000 0.2564 0.4126 1.0000\n Mg Mg10 1.0000 0.5000 0.0000 0.6726 1.0000\n Mg Mg11 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": "ChangeAtomAction", "problem_id": "ed4e34f8-61a2-4cb2-9e80-93dc2c12b271", "mp_id": "mp-1022203", "action_prompt": "Change the atom at index 7 into Mt in the cif file. The indices of atoms are started from 0.", "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 Mg7MtMg4Cd2Fe2\n_chemical_formula_sum \"Mg11 Mt1 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 Mt Mt1 1.0000 0.0000 0.2490 0.5848 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.3357 1.0000\n Mg Mg9 1.0000 0.5000 0.7336 0.4072 1.0000\n Mg Mg10 1.0000 0.5000 0.2664 0.4072 1.0000\n Mg Mg11 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": "ChangeAtomAction", "problem_id": "59ebd6d8-cf3c-49ff-852d-f4c500a85c94", "mp_id": "mp-1026634", "action_prompt": "Change the atom at index 12 into At in the cif file. The indices of atoms are started from 0.", "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 CsMg11AtMg2Mo\n_chemical_formula_sum \"Cs1 Mg13 At1 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 At At1 1.0000 0.8194 0.1597 0.8490 1.0000\n Mg Mg12 1.0000 0.8484 0.6742 0.3593 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "14ac5be3-86d8-4e22-b50d-425a4a0f3d0b", "mp_id": "mp-1026773", "action_prompt": "Change the atom at index 12 into Ds in the cif file. The indices of atoms are started from 0.", "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 CeMg11DsMg2Ga\n_chemical_formula_sum \"Ce1 Mg13 Ds1 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 0.8346 0.1673 0.3850 1.0000\n Ds Ds1 1.0000 0.8346 0.1673 0.8650 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3619 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "20710c55-ac1e-4f1f-9673-1b58507c61eb", "mp_id": "mp-1026775", "action_prompt": "Change the atom at index 11 into Kr in the cif file. The indices of atoms are started from 0.", "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 CeMg10KrMg3Ga\n_chemical_formula_sum \"Ce1 Mg13 Kr1 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 Kr Kr1 1.0000 0.8314 0.1657 0.3845 1.0000\n Mg Mg11 1.0000 0.8314 0.1657 0.8655 1.0000\n Mg Mg12 1.0000 0.8460 0.6730 0.3584 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "022d2850-785a-41e0-96fa-4040c04e6e63", "mp_id": "mp-1026818", "action_prompt": "Change the atom at index 13 into Mn in the cif file. The indices of atoms are started from 0.", "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 SrLiMg11MnMg2\n_chemical_formula_sum \"Sr1 Li1 Mg13 Mn1\"\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1667 0.3333 0.6250 1.0000\n Li Li1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1677 0.8339 0.1250 1.0000\n Mg Mg2 1.0000 0.1742 0.8371 0.6250 1.0000\n Mg Mg3 1.0000 0.6661 0.3323 0.1250 1.0000\n Mg Mg4 1.0000 0.6629 0.3258 0.6250 1.0000\n Mg Mg5 1.0000 0.6661 0.8339 0.1250 1.0000\n Mg Mg6 1.0000 0.6629 0.8371 0.6250 1.0000\n Mg Mg7 1.0000 0.3365 0.1635 0.3646 1.0000\n Mg Mg8 1.0000 0.3365 0.1635 0.8854 1.0000\n Mg Mg9 1.0000 0.3365 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 Mn Mn1 1.0000 0.8270 0.1635 0.8854 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3793 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.8707 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "79803eb4-8d3d-418d-83f4-4423ba3c5289", "mp_id": "mp-1026852", "action_prompt": "Change the atom at index 0 into Al in the cif file. The indices of atoms are started from 0.", "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 AlSrMg14\n_chemical_formula_sum \"Al1 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 Al Al1 1.0000 0.1690 0.3345 0.1250 1.0000\n Sr Sr1 1.0000 0.1701 0.8350 0.1250 1.0000\n Mg Mg1 1.0000 0.1655 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": "ChangeAtomAction", "problem_id": "a7c7ee89-a91a-40d9-978d-e03cf6e7c4e2", "mp_id": "mp-1026901", "action_prompt": "Change the atom at index 7 into Br in the cif file. The indices of atoms are started from 0.", "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 Mg7BrMg6NbCu\n_chemical_formula_sum \"Mg13 Br1 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 0.3258 0.1623 0.3623 1.0000\n Br Br1 1.0000 0.3258 0.1623 0.8877 1.0000\n Mg Mg8 1.0000 0.3258 0.6635 0.3623 1.0000\n Mg Mg9 1.0000 0.3258 0.6635 0.8877 1.0000\n Mg Mg10 1.0000 0.8438 0.1719 0.3639 1.0000\n Mg Mg11 1.0000 0.8438 0.1719 0.8862 1.0000\n Mg Mg12 1.0000 0.8435 0.6717 0.3722 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "c8fd49dd-bb98-4724-9e75-f9706f524846", "mp_id": "mp-1027134", "action_prompt": "Change the atom at index 11 into Bk in the cif file. The indices of atoms are started from 0.", "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 Te2MoW3Se4SBk\n_chemical_formula_sum \"Te2 Mo1 W3 Se4 S1 Bk1\"\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 0.3333 0.6667 0.7006 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 Bk Bk1 1.0000 0.6667 0.3333 0.1321 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "da10fbb6-375b-474b-b2d3-b18b468ba923", "mp_id": "mp-1027152", "action_prompt": "Change the atom at index 4 into Ac in the cif file. The indices of atoms are started from 0.", "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 Te4AcTeMo3WS2\n_chemical_formula_sum \"Te5 Ac1 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 Ac Ac1 1.0000 0.3333 0.6667 0.2342 1.0000\n Te Te5 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 0.6578 1.0000\n W W1 1.0000 0.6667 0.3333 0.2815 1.0000\n S S1 1.0000 0.6667 0.3333 0.0561 1.0000\n S S2 1.0000 0.6667 0.3333 0.1320 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "474d7795-8499-445b-8c0c-346c52124d6f", "mp_id": "mp-1027852", "action_prompt": "Change the atom at index 4 into Te in the cif file. The indices of atoms are started from 0.", "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 Mg4TeMg9ZrNb\n_chemical_formula_sum \"Mg13 Te1 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 Te Te1 1.0000 0.6571 0.8305 0.1250 1.0000\n Mg Mg5 1.0000 0.6642 0.8309 0.6250 1.0000\n Mg Mg6 1.0000 0.3345 0.1636 0.3707 1.0000\n Mg Mg7 1.0000 0.3345 0.1636 0.8793 1.0000\n Mg Mg8 1.0000 0.3345 0.6709 0.3707 1.0000\n Mg Mg9 1.0000 0.3345 0.6709 0.8793 1.0000\n Mg Mg10 1.0000 0.8400 0.1700 0.3749 1.0000\n Mg Mg11 1.0000 0.8400 0.1700 0.8751 1.0000\n Mg Mg12 1.0000 0.8460 0.6730 0.3675 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "63a871fe-0fa0-465d-b6a8-c05f3c9a0673", "mp_id": "mp-1027965", "action_prompt": "Change the atom at index 9 into Re in the cif file. The indices of atoms are started from 0.", "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 YMg8ReMg5Ga\n_chemical_formula_sum \"Y1 Mg13 Re1 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 Re Re1 1.0000 0.3369 0.6705 0.3794 1.0000\n Mg Mg9 1.0000 0.3369 0.6705 0.8706 1.0000\n Mg Mg10 1.0000 0.8329 0.1664 0.3842 1.0000\n Mg Mg11 1.0000 0.8329 0.1664 0.8658 1.0000\n Mg Mg12 1.0000 0.8441 0.6721 0.3621 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "15b306fd-f735-4703-8f05-be38df326428", "mp_id": "mp-1027971", "action_prompt": "Change the atom at index 4 into Sm in the cif file. The indices of atoms are started from 0.", "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 LiMg3SmMg10Zn\n_chemical_formula_sum \"Li1 Mg13 Sm1 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 Sm Sm1 1.0000 0.6658 0.3327 0.6250 1.0000\n Mg Mg4 1.0000 0.6694 0.8323 0.1250 1.0000\n Mg Mg5 1.0000 0.6658 0.8331 0.6250 1.0000\n Mg Mg6 1.0000 0.3292 0.1666 0.3677 1.0000\n Mg Mg7 1.0000 0.3292 0.1666 0.8823 1.0000\n Mg Mg8 1.0000 0.3292 0.6626 0.3677 1.0000\n Mg Mg9 1.0000 0.3292 0.6626 0.8823 1.0000\n Mg Mg10 1.0000 0.8373 0.1686 0.3698 1.0000\n Mg Mg11 1.0000 0.8373 0.1686 0.8802 1.0000\n Mg Mg12 1.0000 0.8344 0.6672 0.3751 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "7e571033-63aa-4c4a-bb3b-d5a62fe3df0c", "mp_id": "mp-1028124", "action_prompt": "Change the atom at index 1 into Am in the cif file. The indices of atoms are started from 0.", "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 CaAmMg13Ga\n_chemical_formula_sum \"Ca1 Am1 Mg13 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 Am Am1 1.0000 0.1728 0.8364 0.1250 1.0000\n Mg Mg1 1.0000 0.1643 0.8321 0.6250 1.0000\n Mg Mg2 1.0000 0.6636 0.3272 0.1250 1.0000\n Mg Mg3 1.0000 0.6679 0.3357 0.6250 1.0000\n Mg Mg4 1.0000 0.6636 0.8364 0.1250 1.0000\n Mg Mg5 1.0000 0.6679 0.8321 0.6250 1.0000\n Mg Mg6 1.0000 0.3334 0.1666 0.3821 1.0000\n Mg Mg7 1.0000 0.3334 0.1666 0.8679 1.0000\n Mg Mg8 1.0000 0.3334 0.6667 0.3821 1.0000\n Mg Mg9 1.0000 0.3334 0.6667 0.8679 1.0000\n Mg Mg10 1.0000 0.8333 0.1666 0.3821 1.0000\n Mg Mg11 1.0000 0.8333 0.1666 0.8679 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3711 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "cbc61a1e-513e-4299-91bc-cf4304522d08", "mp_id": "mp-1028136", "action_prompt": "Change the atom at index 6 into Ne in the cif file. The indices of atoms are started from 0.", "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 RbMg5NeMg8Mn\n_chemical_formula_sum \"Rb1 Mg13 Ne1 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 0.6725 0.8275 0.1250 1.0000\n Ne Ne1 1.0000 0.6614 0.8386 0.6250 1.0000\n Mg Mg6 1.0000 0.3295 0.1705 0.3426 1.0000\n Mg Mg7 1.0000 0.3295 0.1705 0.9074 1.0000\n Mg Mg8 1.0000 0.3295 0.6590 0.3426 1.0000\n Mg Mg9 1.0000 0.3295 0.6590 0.9074 1.0000\n Mg Mg10 1.0000 0.8410 0.1705 0.3426 1.0000\n Mg Mg11 1.0000 0.8410 0.1705 0.9074 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3836 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "6198acdd-0621-4028-bbec-e94ceec4e061", "mp_id": "mp-1028229", "action_prompt": "Change the atom at index 8 into Gd in the cif file. The indices of atoms are started from 0.", "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 Mg8GdMg5AlC\n_chemical_formula_sum \"Mg13 Gd1 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 Gd Gd1 1.0000 0.3273 0.6546 0.3863 1.0000\n Mg Mg9 1.0000 0.3273 0.6546 0.8637 1.0000\n Mg Mg10 1.0000 0.8454 0.1727 0.3863 1.0000\n Mg Mg11 1.0000 0.8454 0.1727 0.8637 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3741 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "1af5dacc-65b0-4fcd-95ea-eaf2384e0274", "mp_id": "mp-1028374", "action_prompt": "Change the atom at index 0 into Ni in the cif file. The indices of atoms are started from 0.", "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 NiMg14Ni\n_chemical_formula_sum \"Ni2 Mg14\"\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 Ni Ni1 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 0.8746 0.1873 0.3313 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 Ni2 1.0000 0.2198 0.3599 0.1250 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "98af51a6-7e9d-4126-9c6e-8644fcb8b62e", "mp_id": "mp-1028383", "action_prompt": "Change the atom at index 12 into Ac in the cif file. The indices of atoms are started from 0.", "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 Mg12AcMgCoBi\n_chemical_formula_sum \"Mg13 Ac1 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 0.8448 0.1724 0.3644 1.0000\n Mg Mg12 1.0000 0.8448 0.1724 0.8856 1.0000\n Ac Ac1 1.0000 0.8296 0.6648 0.3823 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "c1ed7739-e8ad-4146-acb3-0d74076f433a", "mp_id": "mp-1028854", "action_prompt": "Change the atom at index 6 into Sr in the cif file. The indices of atoms are started from 0.", "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 Te4Mo2SrWSe2S2\n_chemical_formula_sum \"Te4 Mo2 Sr1 W1 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 Sr Sr1 1.0000 0.0000 0.0000 0.0939 1.0000\n W W1 1.0000 0.3333 0.6667 0.6575 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.0512 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.1367 1.0000\n S S1 1.0000 0.3333 0.6667 0.4309 1.0000\n S S2 1.0000 0.3333 0.6667 0.5084 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d069cf0c-722a-4c1b-aa34-1efebd12374f", "mp_id": "mp-1029113", "action_prompt": "Change the atom at index 11 into Ho in the cif file. The indices of atoms are started from 0.", "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 Te2MoW3Se2S3Ho\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S3 Ho1\"\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 0.6667 0.3333 0.1329 1.0000\n Ho Ho1 1.0000 0.3333 0.6667 0.2425 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5a876234-d5b9-49dc-9857-bbc77de08d38", "mp_id": "mp-1029368", "action_prompt": "Change the atom at index 10 into Cn in the cif file. The indices of atoms are started from 0.", "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 Mg4V2N4CnN\n_chemical_formula_sum \"Mg4 V2 N5 Cn1\"\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 0.6700 0.0006 0.4766 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 Cn Cn1 1.0000 1.0000 0.6367 0.8481 1.0000\n N N5 1.0000 0.0000 0.3633 0.3481 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "985f1ee5-ba15-4e32-9d2f-47dbbb869b7b", "mp_id": "mp-1031131", "action_prompt": "Change the atom at index 5 into Li in the cif file. The indices of atoms are started from 0.", "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 LiMg4LiMgSbO8\n_chemical_formula_sum \"Li2 Mg5 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 Li Li2 1.0000 0.2264 0.5000 0.0000 1.0000\n Mg Mg5 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": "ChangeAtomAction", "problem_id": "5748299c-4276-4969-b9fa-b4ab678f444d", "mp_id": "mp-1032360", "action_prompt": "Change the atom at index 10 into Fr in the cif file. The indices of atoms are started from 0.", "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 BaMg6CoO2FrO5\n_chemical_formula_sum \"Ba1 Mg6 Co1 O7 Fr1\"\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 Fr Fr1 1.0000 0.2826 0.5000 0.5000 1.0000\n O O3 1.0000 0.7174 0.5000 0.5000 1.0000\n O O4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n O O7 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8629de40-7036-4a70-9592-3ff79903c372", "mp_id": "mp-1033383", "action_prompt": "Change the atom at index 4 into Ce in the cif file. The indices of atoms are started from 0.", "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 Mg4CeMgNbCO8\n_chemical_formula_sum \"Mg5 Ce1 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 Ce Ce1 1.0000 0.2616 0.5000 0.0000 1.0000\n Mg Mg5 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 0.2825 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": "ChangeAtomAction", "problem_id": "bbb06eed-6ae9-4e27-9ec6-6aebf4cfe92c", "mp_id": "mp-1034355", "action_prompt": "Change the atom at index 2 into Cr in the cif file. The indices of atoms are started from 0.", "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 NaMgCrMg12BiO16\n_chemical_formula_sum \"Na1 Mg13 Cr1 Bi1 O16\"\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.2440 0.5000 1.0000\n Mg Mg3 1.0000 0.0000 0.7560 0.5000 1.0000\n Mg Mg4 1.0000 0.5000 0.2330 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.7670 0.5000 1.0000\n Mg Mg6 1.0000 0.2440 0.0000 0.5000 1.0000\n Mg Mg7 1.0000 0.2330 0.5000 0.5000 1.0000\n Mg Mg8 1.0000 0.7560 0.0000 0.5000 1.0000\n Mg Mg9 1.0000 0.7670 0.5000 0.5000 1.0000\n Mg Mg10 1.0000 0.2385 0.2385 0.0000 1.0000\n Mg Mg11 1.0000 0.2385 0.7615 0.0000 1.0000\n Mg Mg12 1.0000 0.7615 0.2385 0.0000 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "86068db7-ad41-44b8-abc1-a5186c744216", "mp_id": "mp-1035597", "action_prompt": "Change the atom at index 8 into Ho in the cif file. The indices of atoms are started from 0.", "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 Mg8HoMg5CrFeO16\n_chemical_formula_sum \"Mg13 Ho1 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 0.2483 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2489 0.5000 0.5000 1.0000\n Ho Ho1 1.0000 0.7517 0.0000 0.5000 1.0000\n Mg Mg9 1.0000 0.7511 0.5000 0.5000 1.0000\n Mg Mg10 1.0000 0.2480 0.2480 0.0000 1.0000\n Mg Mg11 1.0000 0.2480 0.7520 0.0000 1.0000\n Mg Mg12 1.0000 0.7520 0.2480 0.0000 1.0000\n Mg Mg13 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": "ChangeAtomAction", "problem_id": "d1d92694-e034-4e3e-a346-ae66ef99d8f2", "mp_id": "mp-1035800", "action_prompt": "Change the atom at index 26 into Rf in the cif file. The indices of atoms are started from 0.", "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 Mg14ZnCuO10RfO5\n_chemical_formula_sum \"Mg14 Zn1 Cu1 O15 Rf1\"\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 Rf Rf1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.5000 0.5000 1.0000\n O O12 1.0000 0.2536 0.0000 0.0000 1.0000\n O O13 1.0000 0.7464 0.0000 0.0000 1.0000\n O O14 1.0000 0.2470 0.5000 0.0000 1.0000\n O O15 1.0000 0.7530 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "53dd799b-a546-47c4-982a-16083429c4af", "mp_id": "mp-1037450", "action_prompt": "Change the atom at index 25 into U in the cif file. The indices of atoms are started from 0.", "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 Mg25UMg4ZnCdO32\n_chemical_formula_sum \"Mg29 U1 Zn1 Cd1 O32\"\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2523 0.0000 0.2477 1.0000\n Mg Mg8 1.0000 0.2523 0.0000 0.7523 1.0000\n Mg Mg9 1.0000 0.7477 0.0000 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 U U1 1.0000 0.7480 0.2520 0.5000 1.0000\n Mg Mg26 1.0000 0.2498 0.7502 0.0000 1.0000\n Mg Mg27 1.0000 0.2520 0.7480 0.5000 1.0000\n Mg Mg28 1.0000 0.7502 0.7502 0.0000 1.0000\n Mg Mg29 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": "ChangeAtomAction", "problem_id": "e8aee8fb-0695-4dcd-8c5a-873201e665e2", "mp_id": "mp-1038247", "action_prompt": "Change the atom at index 10 into Ti in the cif file. The indices of atoms are started from 0.", "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 Mg10TiMg19AlSiO32\n_chemical_formula_sum \"Mg29 Ti1 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 Ti Ti1 1.0000 0.5000 0.2495 0.2503 1.0000\n Mg Mg11 1.0000 0.5000 0.2495 0.7497 1.0000\n Mg Mg12 1.0000 0.5000 0.7505 0.2503 1.0000\n Mg Mg13 1.0000 0.5000 0.7505 0.7497 1.0000\n Mg Mg14 1.0000 0.2480 0.0000 0.2503 1.0000\n Mg Mg15 1.0000 0.2480 0.0000 0.7497 1.0000\n Mg Mg16 1.0000 0.2495 0.5000 0.2503 1.0000\n Mg Mg17 1.0000 0.2495 0.5000 0.7497 1.0000\n Mg Mg18 1.0000 0.7520 0.0000 0.2503 1.0000\n Mg Mg19 1.0000 0.7520 0.0000 0.7497 1.0000\n Mg Mg20 1.0000 0.7505 0.5000 0.2503 1.0000\n Mg Mg21 1.0000 0.7505 0.5000 0.7497 1.0000\n Mg Mg22 1.0000 0.2502 0.2502 0.0000 1.0000\n Mg Mg23 1.0000 0.2510 0.2510 0.5000 1.0000\n Mg Mg24 1.0000 0.2502 0.7498 0.0000 1.0000\n Mg Mg25 1.0000 0.2510 0.7490 0.5000 1.0000\n Mg Mg26 1.0000 0.7498 0.2502 0.0000 1.0000\n Mg Mg27 1.0000 0.7490 0.2510 0.5000 1.0000\n Mg Mg28 1.0000 0.7498 0.7498 0.0000 1.0000\n Mg Mg29 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": "ChangeAtomAction", "problem_id": "313219a3-0414-4722-93dd-e2db73f7d03c", "mp_id": "mp-1038590", "action_prompt": "Change the atom at index 50 into Pm in the cif file. The indices of atoms are started from 0.", "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 Mg30NbCO18PmO13\n_chemical_formula_sum \"Mg30 Nb1 C1 O31 Pm1\"\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 0.5000 0.7440 1.0000\n O O9 1.0000 0.2498 0.2498 0.2488 1.0000\n O O10 1.0000 0.7502 0.2498 0.2488 1.0000\n O O11 1.0000 0.2498 0.7502 0.2488 1.0000\n O O12 1.0000 0.7502 0.7502 0.2488 1.0000\n O O13 1.0000 0.2498 0.2498 0.7512 1.0000\n O O14 1.0000 0.7502 0.2498 0.7512 1.0000\n O O15 1.0000 0.2498 0.7502 0.7512 1.0000\n O O16 1.0000 0.7502 0.7502 0.7512 1.0000\n O O17 1.0000 0.2469 0.0000 0.0000 1.0000\n O O18 1.0000 0.7531 0.0000 0.0000 1.0000\n Pm Pm1 1.0000 0.2267 0.5000 0.0000 1.0000\n O O19 1.0000 0.7733 0.5000 0.0000 1.0000\n O O20 1.0000 0.2500 0.0000 0.5000 1.0000\n O O21 1.0000 0.7500 0.0000 0.5000 1.0000\n O O22 1.0000 0.2499 0.5000 0.5000 1.0000\n O O23 1.0000 0.7501 0.5000 0.5000 1.0000\n O O24 1.0000 0.0000 0.2469 0.0000 1.0000\n O O25 1.0000 0.5000 0.2267 0.0000 1.0000\n O O26 1.0000 0.0000 0.7531 0.0000 1.0000\n O O27 1.0000 0.5000 0.7733 0.0000 1.0000\n O O28 1.0000 0.0000 0.2500 0.5000 1.0000\n O O29 1.0000 0.5000 0.2499 0.5000 1.0000\n O O30 1.0000 0.0000 0.7500 0.5000 1.0000\n O O31 1.0000 0.5000 0.7501 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "785452ba-4684-48d3-8e8a-b86e501caa4d", "mp_id": "mp-1038638", "action_prompt": "Change the atom at index 58 into He in the cif file. The indices of atoms are started from 0.", "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 Mg30CrBiO26HeO5\n_chemical_formula_sum \"Mg30 Cr1 Bi1 O31 He1\"\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 0.0000 0.5000 0.7456 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 He He1 1.0000 0.7366 0.0000 0.0000 1.0000\n O O27 1.0000 0.7649 0.5000 0.0000 1.0000\n O O28 1.0000 0.2519 0.0000 0.5000 1.0000\n O O29 1.0000 0.2498 0.5000 0.5000 1.0000\n O O30 1.0000 0.7481 0.0000 0.5000 1.0000\n O O31 1.0000 0.7502 0.5000 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ae1d7016-7d42-4711-bdd6-37b36dd59609", "mp_id": "mp-1039951", "action_prompt": "Change the atom at index 41 into Te in the cif file. The indices of atoms are started from 0.", "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 RbCeMg30O9TeO22\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O31 Te1\"\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 0.2578 0.2578 0.0000 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 Te Te1 1.0000 0.2491 0.2491 0.7503 1.0000\n O O10 1.0000 0.2491 0.7509 0.2497 1.0000\n O O11 1.0000 0.2491 0.7509 0.7503 1.0000\n O O12 1.0000 0.7509 0.2491 0.2497 1.0000\n O O13 1.0000 0.7509 0.2491 0.7503 1.0000\n O O14 1.0000 0.7509 0.7509 0.2497 1.0000\n O O15 1.0000 0.7509 0.7509 0.7503 1.0000\n O O16 1.0000 0.0000 0.0000 0.2384 1.0000\n O O17 1.0000 0.0000 0.0000 0.7616 1.0000\n O O18 1.0000 0.0000 0.5000 0.2462 1.0000\n O O19 1.0000 0.0000 0.5000 0.7538 1.0000\n O O20 1.0000 0.5000 0.0000 0.2462 1.0000\n O O21 1.0000 0.5000 0.0000 0.7538 1.0000\n O O22 1.0000 0.5000 0.5000 0.2483 1.0000\n O O23 1.0000 0.5000 0.5000 0.7517 1.0000\n O O24 1.0000 0.0000 0.2678 0.0000 1.0000\n O O25 1.0000 0.0000 0.2800 0.5000 1.0000\n O O26 1.0000 0.0000 0.7322 0.0000 1.0000\n O O27 1.0000 0.0000 0.7200 0.5000 1.0000\n O O28 1.0000 0.5000 0.2537 0.0000 1.0000\n O O29 1.0000 0.5000 0.2559 0.5000 1.0000\n O O30 1.0000 0.5000 0.7463 0.0000 1.0000\n O O31 1.0000 0.5000 0.7441 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "22ce7407-5492-4c02-b361-885d92640c91", "mp_id": "mp-1040370", "action_prompt": "Change the atom at index 21 into Sn in the cif file. The indices of atoms are started from 0.", "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 SrMg20SnMg9TiO32\n_chemical_formula_sum \"Sr1 Mg29 Sn1 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 Sn Sn1 1.0000 0.7490 0.5000 0.2494 1.0000\n Mg Mg21 1.0000 0.7490 0.5000 0.7506 1.0000\n Mg Mg22 1.0000 0.2509 0.2509 0.0000 1.0000\n Mg Mg23 1.0000 0.2553 0.2553 0.5000 1.0000\n Mg Mg24 1.0000 0.2509 0.7491 0.0000 1.0000\n Mg Mg25 1.0000 0.2553 0.7447 0.5000 1.0000\n Mg Mg26 1.0000 0.7491 0.2509 0.0000 1.0000\n Mg Mg27 1.0000 0.7447 0.2553 0.5000 1.0000\n Mg Mg28 1.0000 0.7491 0.7491 0.0000 1.0000\n Mg Mg29 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 0.0000 0.2705 0.5000 1.0000\n O O27 1.0000 0.0000 0.7429 0.0000 1.0000\n O O28 1.0000 0.0000 0.7295 0.5000 1.0000\n O O29 1.0000 0.5000 0.2513 0.0000 1.0000\n O O30 1.0000 0.5000 0.2540 0.5000 1.0000\n O O31 1.0000 0.5000 0.7487 0.0000 1.0000\n O O32 1.0000 0.5000 0.7460 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fcfadec6-237b-4917-b714-d875e1db5128", "mp_id": "mp-1041045", "action_prompt": "Change the atom at index 38 into Pa in the cif file. The indices of atoms are started from 0.", "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 Mg4Fe8P8O18PaO13\n_chemical_formula_sum \"Mg4 Fe8 P8 O31 Pa1\"\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 Pa Pa1 1.0000 0.1572 0.6045 0.3559 1.0000\n O O19 1.0000 0.0288 0.5683 0.2612 1.0000\n O O20 1.0000 0.8679 0.0705 0.6047 1.0000\n O O21 1.0000 0.7849 0.6747 0.4275 1.0000\n O O22 1.0000 0.0705 0.8679 0.1047 1.0000\n O O23 1.0000 0.3420 0.7627 0.7898 1.0000\n O O24 1.0000 0.2607 0.5734 0.5806 1.0000\n O O25 1.0000 0.7251 0.8002 0.5995 1.0000\n O O26 1.0000 0.5683 0.0288 0.7612 1.0000\n O O27 1.0000 0.2151 0.3253 0.5725 1.0000\n O O28 1.0000 0.3253 0.2151 0.0725 1.0000\n O O29 1.0000 0.6580 0.2373 0.2102 1.0000\n O O30 1.0000 0.2373 0.6580 0.7102 1.0000\n O O31 1.0000 0.8428 0.3955 0.6441 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "29ce6b4f-4bcb-49df-a1b8-ba750e4e9dcc", "mp_id": "mp-1041056", "action_prompt": "Change the atom at index 14 into Ca in the cif file. The indices of atoms are started from 0.", "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 Mg4Cu8Te2CaTe5O32\n_chemical_formula_sum \"Mg4 Cu8 Te7 Ca1 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 Ca Ca1 1.0000 0.6471 0.0976 0.1367 1.0000\n Te Te3 1.0000 0.9532 0.9454 0.6586 1.0000\n Te Te4 1.0000 0.3529 0.9024 0.8633 1.0000\n Te Te5 1.0000 0.3529 0.5976 0.3633 1.0000\n Te Te6 1.0000 0.6471 0.4024 0.6367 1.0000\n Te Te7 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": "ChangeAtomAction", "problem_id": "b91097bc-5ed9-4203-b9f6-033b83edb8aa", "mp_id": "mp-1041213", "action_prompt": "Change the atom at index 20 into Ca in the cif file. The indices of atoms are started from 0.", "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 P8W6O6CaO21\n_chemical_formula_sum \"P8 W6 O27 Ca1\"\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 Ca Ca1 1.0000 0.2899 0.9986 0.8582 1.0000\n O O7 1.0000 0.9269 0.9582 0.8884 1.0000\n O O8 1.0000 0.6373 0.8456 0.8784 1.0000\n O O9 1.0000 0.2101 0.9986 0.3582 1.0000\n O O10 1.0000 0.5731 0.9582 0.3884 1.0000\n O O11 1.0000 0.8831 0.6896 0.7938 1.0000\n O O12 1.0000 0.1611 0.6105 0.9213 1.0000\n O O13 1.0000 0.8627 0.8456 0.3784 1.0000\n O O14 1.0000 0.1478 0.6836 0.6493 1.0000\n O O15 1.0000 0.5185 0.6123 0.6860 1.0000\n O O16 1.0000 0.6169 0.6896 0.2938 1.0000\n O O17 1.0000 0.8389 0.3895 0.0787 1.0000\n O O18 1.0000 0.3522 0.6836 0.1493 1.0000\n O O19 1.0000 0.0185 0.3877 0.8140 1.0000\n O O20 1.0000 0.9815 0.6123 0.1860 1.0000\n O O21 1.0000 0.1169 0.3104 0.2062 1.0000\n O O22 1.0000 0.6611 0.3895 0.5787 1.0000\n O O23 1.0000 0.3831 0.3104 0.7062 1.0000\n O O24 1.0000 0.4815 0.3877 0.3140 1.0000\n O O25 1.0000 0.8522 0.3164 0.3507 1.0000\n O O26 1.0000 0.1373 0.1544 0.6216 1.0000\n O O27 1.0000 0.3389 0.6105 0.4213 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7931b9b9-3926-4ef4-9500-7c0b9495f029", "mp_id": "mp-1042028", "action_prompt": "Change the atom at index 11 into Og in the cif file. The indices of atoms are started from 0.", "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 Ca2Mn4O5OgO2\n_chemical_formula_sum \"Ca2 Mn4 O7 Og1\"\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 Og Og1 1.0000 0.2930 0.7563 0.5367 1.0000\n O O6 1.0000 0.2865 0.2849 0.4985 1.0000\n O O7 1.0000 0.2865 0.7880 0.0015 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a2592281-7799-4caf-ba4d-4f396fad97da", "mp_id": "mp-1042158", "action_prompt": "Change the atom at index 15 into Ts in the cif file. The indices of atoms are started from 0.", "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 Ca4W8O3TsO12\n_chemical_formula_sum \"Ca4 W8 O15 Ts1\"\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 0.3561 0.5000 0.1465 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 Ts Ts1 1.0000 0.6439 0.0000 0.6465 1.0000\n O O4 1.0000 0.6920 0.5000 0.3388 1.0000\n O O5 1.0000 0.6920 0.5000 0.6612 1.0000\n O O6 1.0000 0.3080 0.0000 0.1612 1.0000\n O O7 1.0000 0.3080 0.0000 0.8388 1.0000\n O O8 1.0000 0.1647 0.2568 0.3535 1.0000\n O O9 1.0000 0.1647 0.7432 0.6465 1.0000\n O O10 1.0000 0.8353 0.7568 0.1465 1.0000\n O O11 1.0000 0.8353 0.2432 0.8535 1.0000\n O O12 1.0000 0.8353 0.2432 0.1465 1.0000\n O O13 1.0000 0.8353 0.7568 0.8535 1.0000\n O O14 1.0000 0.1647 0.7432 0.3535 1.0000\n O O15 1.0000 0.1647 0.2568 0.6465 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "177d95f6-434b-458a-8f4d-d8a07293f925", "mp_id": "mp-1042205", "action_prompt": "Change the atom at index 19 into In in the cif file. The indices of atoms are started from 0.", "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 Y2Co2W4O11InO4\n_chemical_formula_sum \"Y2 Co2 W4 O15 In1\"\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 0.1697 0.5042 0.2520 1.0000\n W W4 1.0000 0.1697 0.4958 0.7480 1.0000\n O O1 1.0000 0.6508 0.8433 0.8894 1.0000\n O O2 1.0000 0.6508 0.1567 0.1106 1.0000\n O O3 1.0000 0.3590 0.6734 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 In In1 1.0000 0.6252 0.8590 0.3590 1.0000\n O O12 1.0000 0.1198 0.8266 0.8469 1.0000\n O O13 1.0000 0.8876 0.6921 0.6540 1.0000\n O O14 1.0000 0.1198 0.1734 0.1531 1.0000\n O O15 1.0000 0.8876 0.3079 0.3460 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "77757240-9a19-4bbf-927c-cae0c7966c9b", "mp_id": "mp-1042378", "action_prompt": "Change the atom at index 34 into Cn in the cif file. The indices of atoms are started from 0.", "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 Bi8Te8O18CnO21\n_chemical_formula_sum \"Bi8 Te8 O39 Cn1\"\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 0.5262 0.8911 0.3930 1.0000\n Te Te3 1.0000 0.0262 0.6089 0.3930 1.0000\n Te Te4 1.0000 0.4738 0.1089 0.6070 1.0000\n Te Te5 1.0000 0.0262 0.1089 0.1070 1.0000\n Te Te6 1.0000 0.9738 0.8911 0.8930 1.0000\n Te Te7 1.0000 0.5262 0.3911 0.1070 1.0000\n Te Te8 1.0000 0.4738 0.6089 0.8930 1.0000\n O O1 1.0000 0.8834 0.3007 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 Cn Cn1 1.0000 0.1603 0.8063 0.9529 1.0000\n O O19 1.0000 0.2288 0.0374 0.5742 1.0000\n O O20 1.0000 0.3397 0.8063 0.4529 1.0000\n O O21 1.0000 0.8487 0.0005 0.1650 1.0000\n O O22 1.0000 0.7748 0.2100 0.8480 1.0000\n O O23 1.0000 0.6513 0.0005 0.6650 1.0000\n O O24 1.0000 0.3397 0.3063 0.0471 1.0000\n O O25 1.0000 0.1603 0.3063 0.5471 1.0000\n O O26 1.0000 0.7288 0.4626 0.5742 1.0000\n O O27 1.0000 0.7288 0.9626 0.9258 1.0000\n O O28 1.0000 0.6513 0.5005 0.8350 1.0000\n O O29 1.0000 0.8397 0.6937 0.4529 1.0000\n O O30 1.0000 0.8397 0.1937 0.0471 1.0000\n O O31 1.0000 0.6603 0.6937 0.9529 1.0000\n O O32 1.0000 0.8487 0.5005 0.3350 1.0000\n O O33 1.0000 0.7252 0.7100 0.1520 1.0000\n O O34 1.0000 0.2252 0.2900 0.3480 1.0000\n O O35 1.0000 0.1513 0.4995 0.6650 1.0000\n O O36 1.0000 0.3487 0.4995 0.1650 1.0000\n O O37 1.0000 0.3834 0.1993 0.7022 1.0000\n O O38 1.0000 0.3487 0.9995 0.3350 1.0000\n O O39 1.0000 0.3834 0.6993 0.7978 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bc25e4a8-1bec-45a9-92a5-9bb951bb68e2", "mp_id": "mp-1042415", "action_prompt": "Change the atom at index 59 into In in the cif file. The indices of atoms are started from 0.", "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 Ca8Bi16O35InO4\n_chemical_formula_sum \"Ca8 Bi16 O39 In1\"\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 0.9703 0.3512 0.2586 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 In In1 1.0000 0.2393 0.4949 0.6490 1.0000\n O O36 1.0000 0.2607 0.4949 0.1490 1.0000\n O O37 1.0000 0.3836 0.1905 0.6834 1.0000\n O O38 1.0000 0.2607 0.9949 0.3510 1.0000\n O O39 1.0000 0.3836 0.6905 0.8166 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a47392ab-9fb6-430e-8122-5f7d724d9f3a", "mp_id": "mp-1042656", "action_prompt": "Change the atom at index 10 into Fr in the cif file. The indices of atoms are started from 0.", "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 W6O4FrO11\n_chemical_formula_sum \"W6 O15 Fr1\"\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 0.3444 0.0457 0.3684 1.0000\n O O4 1.0000 0.3444 0.9543 0.1316 1.0000\n Fr Fr1 1.0000 0.1097 0.4770 0.1051 1.0000\n O O5 1.0000 0.1097 0.5230 0.3949 1.0000\n O O6 1.0000 0.8903 0.5230 0.8949 1.0000\n O O7 1.0000 0.8903 0.4770 0.6051 1.0000\n O O8 1.0000 0.3975 0.5163 0.6180 1.0000\n O O9 1.0000 0.3975 0.4837 0.8820 1.0000\n O O10 1.0000 0.6025 0.4837 0.3820 1.0000\n O O11 1.0000 0.6025 0.5163 0.1180 1.0000\n O O12 1.0000 0.1063 0.9579 0.6088 1.0000\n O O13 1.0000 0.8937 0.0421 0.3912 1.0000\n O O14 1.0000 0.1063 0.0421 0.8912 1.0000\n O O15 1.0000 0.8937 0.9579 0.1088 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9cd2a11f-690d-45cf-a468-a331c006b456", "mp_id": "mp-1042677", "action_prompt": "Change the atom at index 36 into Cn in the cif file. The indices of atoms are started from 0.", "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 Zn3Fe4Sb6O23Cn\n_chemical_formula_sum \"Zn3 Fe4 Sb6 O23 Cn1\"\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 0.0684 0.0531 0.1351 1.0000\n O O15 1.0000 0.9316 0.9469 0.8649 1.0000\n O O16 1.0000 0.5527 0.1273 0.2332 1.0000\n O O17 1.0000 0.4473 0.8727 0.7668 1.0000\n O O18 1.0000 0.2001 0.4244 0.1721 1.0000\n O O19 1.0000 0.7999 0.5756 0.8279 1.0000\n O O20 1.0000 0.9943 0.2669 0.8296 1.0000\n O O21 1.0000 0.0057 0.7331 0.1704 1.0000\n O O22 1.0000 0.2336 0.7881 0.9861 1.0000\n O O23 1.0000 0.7664 0.2119 0.0139 1.0000\n Cn Cn1 1.0000 0.8648 0.9679 0.3538 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "570e8dee-aace-4cbc-91fb-f8ae1a3717b3", "mp_id": "mp-1042685", "action_prompt": "Change the atom at index 19 into Pm in the cif file. The indices of atoms are started from 0.", "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 Ca8Mn11PmMn4Co8O56\n_chemical_formula_sum \"Ca8 Mn15 Pm1 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 Pm Pm1 1.0000 0.1281 0.5227 0.8586 1.0000\n Mn Mn12 1.0000 0.1657 0.5196 0.3690 1.0000\n Mn Mn13 1.0000 0.8343 0.4804 0.6310 1.0000\n Mn Mn14 1.0000 0.1657 0.0196 0.1310 1.0000\n Mn Mn15 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 0.7243 0.2099 0.0177 1.0000\n O O29 1.0000 0.7741 0.9542 0.4676 1.0000\n O O30 1.0000 0.2259 0.5458 0.9676 1.0000\n O O31 1.0000 0.2259 0.0458 0.5324 1.0000\n O O32 1.0000 0.7741 0.4542 0.0324 1.0000\n O O33 1.0000 0.4155 0.2077 0.8969 1.0000\n O O34 1.0000 0.5845 0.2923 0.3969 1.0000\n O O35 1.0000 0.5845 0.7923 0.1031 1.0000\n O O36 1.0000 0.4155 0.7077 0.6031 1.0000\n O O37 1.0000 0.7104 0.2160 0.7582 1.0000\n O O38 1.0000 0.2896 0.2840 0.2582 1.0000\n O O39 1.0000 0.2896 0.7840 0.2418 1.0000\n O O40 1.0000 0.7104 0.7160 0.7418 1.0000\n O O41 1.0000 0.6257 0.4509 0.7059 1.0000\n O O42 1.0000 0.3743 0.0491 0.2059 1.0000\n O O43 1.0000 0.3743 0.5491 0.2941 1.0000\n O O44 1.0000 0.6257 0.9509 0.7941 1.0000\n O O45 1.0000 0.2699 0.2948 0.7333 1.0000\n O O46 1.0000 0.7301 0.2052 0.2333 1.0000\n O O47 1.0000 0.7301 0.7052 0.2667 1.0000\n O O48 1.0000 0.2699 0.7948 0.7667 1.0000\n O O49 1.0000 0.6172 0.4107 0.8806 1.0000\n O O50 1.0000 0.3828 0.0893 0.3806 1.0000\n O O51 1.0000 0.3828 0.5893 0.1194 1.0000\n O O52 1.0000 0.6172 0.9107 0.6194 1.0000\n O O53 1.0000 0.3913 0.3275 0.0590 1.0000\n O O54 1.0000 0.6087 0.1725 0.5590 1.0000\n O O55 1.0000 0.6087 0.6725 0.9410 1.0000\n O O56 1.0000 0.9500 0.1167 0.6592 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c1da47d2-343f-404f-9f54-6dcf21c48ab0", "mp_id": "mp-1042896", "action_prompt": "Change the atom at index 12 into Na in the cif file. The indices of atoms are started from 0.", "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 Ge4Bi2O6NaO5\n_chemical_formula_sum \"Ge4 Bi2 O11 Na1\"\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 0.3885 0.3327 0.4888 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 Na Na1 1.0000 0.4047 0.9070 0.8164 1.0000\n O O7 1.0000 0.0930 0.5953 0.6836 1.0000\n O O8 1.0000 0.0559 0.1775 0.8608 1.0000\n O O9 1.0000 0.8225 0.9441 0.6392 1.0000\n O O10 1.0000 0.9441 0.8225 0.1392 1.0000\n O O11 1.0000 0.1775 0.0559 0.3608 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "93801f56-7b7a-40db-b980-f64598d80775", "mp_id": "mp-1043828", "action_prompt": "Change the atom at index 5 into Tb in the cif file. The indices of atoms are started from 0.", "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 Mg2Ti2BiTbP6O24\n_chemical_formula_sum \"Mg2 Ti2 Bi1 Tb1 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 Tb Tb1 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 0.4062 0.7353 0.5691 1.0000\n O O16 1.0000 0.8432 0.0633 0.5582 1.0000\n O O17 1.0000 0.5691 0.4062 0.7353 1.0000\n O O18 1.0000 0.7432 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": "ChangeAtomAction", "problem_id": "890b81aa-8238-4fd0-93ff-4d9ef984b363", "mp_id": "mp-1044049", "action_prompt": "Change the atom at index 14 into Cr in the cif file. The indices of atoms are started from 0.", "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 Ca4Bi10CrBiO28\n_chemical_formula_sum \"Ca4 Bi11 Cr1 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 Cr Cr1 1.0000 0.1423 0.9913 0.1334 1.0000\n Bi Bi11 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 0.0644 0.1251 0.7171 1.0000\n O O15 1.0000 0.4356 0.3749 0.2171 1.0000\n O O16 1.0000 0.9356 0.6251 0.2829 1.0000\n O O17 1.0000 0.1726 0.7500 0.5340 1.0000\n O O18 1.0000 0.6726 0.2500 0.9660 1.0000\n O O19 1.0000 0.8274 0.2500 0.4660 1.0000\n O O20 1.0000 0.3274 0.7500 0.0340 1.0000\n O O21 1.0000 0.1602 0.4150 0.9620 1.0000\n O O22 1.0000 0.6602 0.5850 0.5380 1.0000\n O O23 1.0000 0.8398 0.9150 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": "ChangeAtomAction", "problem_id": "deaad7f9-dd98-497f-a885-0f8128fe16c8", "mp_id": "mp-1044636", "action_prompt": "Change the atom at index 42 into Rh in the cif file. The indices of atoms are started from 0.", "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 Y4Cu13Si2Sb2O21RhO6\n_chemical_formula_sum \"Y4 Cu13 Si2 Sb2 O27 Rh1\"\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 0.3075 0.3562 0.1083 1.0000\n O O12 1.0000 0.0489 0.5845 0.2491 1.0000\n O O13 1.0000 0.4098 0.8965 0.6116 1.0000\n O O14 1.0000 0.7193 0.1038 0.1481 1.0000\n O O15 1.0000 0.5837 0.6451 0.1084 1.0000\n O O16 1.0000 0.0592 0.6564 0.0003 1.0000\n O O17 1.0000 0.2828 0.8957 0.8505 1.0000\n O O18 1.0000 0.8660 0.1045 0.8501 1.0000\n O O19 1.0000 0.5877 0.1032 0.3877 1.0000\n O O20 1.0000 0.1151 0.1462 0.2768 1.0000\n O O21 1.0000 0.8780 0.8538 0.7277 1.0000\n Rh Rh1 1.0000 0.4152 0.3571 0.8913 1.0000\n O O22 1.0000 0.3919 0.1462 0.7235 1.0000\n O O23 1.0000 0.5283 0.3894 0.5786 1.0000\n O O24 1.0000 0.6924 0.6423 0.8916 1.0000\n O O25 1.0000 0.6070 0.8555 0.2744 1.0000\n O O26 1.0000 0.9497 0.4177 0.7518 1.0000\n O O27 1.0000 0.4746 0.6116 0.4215 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8cf6958e-ce9a-46d9-86ef-6ebebe975bd4", "mp_id": "mp-1045786", "action_prompt": "Change the atom at index 31 into Ag in the cif file. The indices of atoms are started from 0.", "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 Mg2Ni2P8O19AgO4\n_chemical_formula_sum \"Mg2 Ni2 P8 O23 Ag1\"\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 0.5045 0.2086 0.5691 1.0000\n O O6 1.0000 0.7914 0.4955 0.9309 1.0000\n O O7 1.0000 0.4955 0.7914 0.4309 1.0000\n O O8 1.0000 0.2086 0.5045 0.0691 1.0000\n O O9 1.0000 0.3447 0.1920 0.8491 1.0000\n O O10 1.0000 0.8080 0.6553 0.6509 1.0000\n O O11 1.0000 0.6553 0.8080 0.1509 1.0000\n O O12 1.0000 0.1920 0.3447 0.3491 1.0000\n O O13 1.0000 0.1237 0.2805 0.6752 1.0000\n O O14 1.0000 0.7195 0.8763 0.8248 1.0000\n O O15 1.0000 0.8763 0.7195 0.3248 1.0000\n O O16 1.0000 0.2805 0.1237 0.1752 1.0000\n O O17 1.0000 0.8145 0.2852 0.5835 1.0000\n O O18 1.0000 0.7148 0.1855 0.9165 1.0000\n O O19 1.0000 0.1855 0.7148 0.4165 1.0000\n Ag Ag1 1.0000 0.2852 0.8145 0.0835 1.0000\n O O20 1.0000 0.8487 0.0883 0.4053 1.0000\n O O21 1.0000 0.9117 0.1513 0.0947 1.0000\n O O22 1.0000 0.1513 0.9117 0.5947 1.0000\n O O23 1.0000 0.0883 0.8487 0.9053 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "79b28fca-fc9c-4664-b39d-6cf253b03274", "mp_id": "mp-1045992", "action_prompt": "Change the atom at index 4 into La in the cif file. The indices of atoms are started from 0.", "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 Ca4LaCu3O8\n_chemical_formula_sum \"Ca4 La1 Cu3 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 La La1 1.0000 0.1135 0.7279 0.1052 1.0000\n Cu Cu1 1.0000 0.5557 0.5515 0.6878 1.0000\n Cu Cu2 1.0000 0.4443 0.4485 0.3122 1.0000\n Cu Cu3 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 0.9833 0.4061 0.7309 1.0000\n O O4 1.0000 0.6610 0.8238 0.0019 1.0000\n O O5 1.0000 0.2357 0.9734 0.3408 1.0000\n O O6 1.0000 0.1174 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": "ChangeAtomAction", "problem_id": "cab81d74-c4f6-4a0a-a363-249e7e8a4823", "mp_id": "mp-1046286", "action_prompt": "Change the atom at index 21 into Ts in the cif file. The indices of atoms are started from 0.", "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 Ca4Ta4W2O11TsO4\n_chemical_formula_sum \"Ca4 Ta4 W2 O15 Ts1\"\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 0.2335 0.1189 0.7662 1.0000\n O O11 1.0000 0.4698 0.1531 0.0802 1.0000\n Ts Ts1 1.0000 0.8469 0.5302 0.9198 1.0000\n O O12 1.0000 0.5240 0.8459 0.4163 1.0000\n O O13 1.0000 0.1541 0.4760 0.5837 1.0000\n O O14 1.0000 0.7557 0.8777 0.7280 1.0000\n O O15 1.0000 0.1223 0.2443 0.2720 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9834b70c-afef-41eb-b9fe-76b53c795168", "mp_id": "mp-1047007", "action_prompt": "Change the atom at index 2 into Kr in the cif file. The indices of atoms are started from 0.", "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 Ca2KrSn3O8\n_chemical_formula_sum \"Ca2 Kr1 Sn3 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 Kr Kr1 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.5000 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn3 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 0.2055 0.6988 0.9933 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "02a943a6-97e0-4b3f-9e62-6b981a84ee0e", "mp_id": "mp-1047085", "action_prompt": "Change the atom at index 2 into Se in the cif file. The indices of atoms are started from 0.", "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 Sr2SeSrMn4Ga2O14\n_chemical_formula_sum \"Sr3 Se1 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 Se Se1 1.0000 0.8551 0.3404 0.5099 1.0000\n Sr Sr3 1.0000 0.1449 0.6548 0.4853 1.0000\n Mn Mn1 1.0000 0.5680 0.5701 0.9869 1.0000\n Mn Mn2 1.0000 0.9168 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": "ChangeAtomAction", "problem_id": "69bf1274-6cd6-401d-8a24-a9ca427cfaa8", "mp_id": "mp-1047504", "action_prompt": "Change the atom at index 5 into W in the cif file. The indices of atoms are started from 0.", "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 Zn2TeWOWO4\n_chemical_formula_sum \"Zn2 Te1 W2 O5\"\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 W W2 1.0000 0.1610 0.9645 0.6835 1.0000\n O O2 1.0000 0.2007 0.8282 0.0033 1.0000\n O O3 1.0000 0.2107 0.3555 0.0882 1.0000\n O O4 1.0000 0.5810 0.4613 0.7648 1.0000\n O O5 1.0000 0.7239 0.0297 0.7779 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2dd2f1a6-ef8b-446b-867d-0839c92295a9", "mp_id": "mp-1047641", "action_prompt": "Change the atom at index 3 into Se in the cif file. The indices of atoms are started from 0.", "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 Mg2CrSeCr2O8\n_chemical_formula_sum \"Mg2 Cr3 Se1 O8\"\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6092 0.3908 0.7500 1.0000\n Mg Mg2 1.0000 0.3908 0.6092 0.2500 1.0000\n Cr Cr1 1.0000 0.1332 0.8668 0.0717 1.0000\n Se Se1 1.0000 0.8668 0.1332 0.9283 1.0000\n Cr Cr2 1.0000 0.1332 0.8668 0.4283 1.0000\n Cr Cr3 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": "ChangeAtomAction", "problem_id": "0aaaf2a3-f0d5-4c19-be67-9aff1a4c5e84", "mp_id": "mp-1047798", "action_prompt": "Change the atom at index 14 into Es in the cif file. The indices of atoms are started from 0.", "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 Cu8Mo6EsMoO32\n_chemical_formula_sum \"Cu8 Mo7 Es1 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 Es Es1 1.0000 0.5978 0.4041 0.6409 1.0000\n Mo Mo7 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 0.5150 0.8735 0.7137 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": "ChangeAtomAction", "problem_id": "3053c786-2cf8-4121-bccd-47d83a91eb05", "mp_id": "mp-1048141", "action_prompt": "Change the atom at index 0 into K in the cif file. The indices of atoms are started from 0.", "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 KBaAl2Cu8O14\n_chemical_formula_sum \"K1 Ba1 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 K K1 1.0000 0.6667 0.3333 0.5028 1.0000\n Ba Ba1 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 0.1773 0.3547 0.6911 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": "ChangeAtomAction", "problem_id": "9a9e666d-f29b-47c5-95d5-85a7d97bc092", "mp_id": "mp-1048241", "action_prompt": "Change the atom at index 23 into Cf in the cif file. The indices of atoms are started from 0.", "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 Al2Sb6Se4Cl2O9CfO6\n_chemical_formula_sum \"Al2 Sb6 Se4 Cl2 O15 Cf1\"\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6676 0.5000 0.5000 1.0000\n Al Al2 1.0000 0.3315 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.0020 0.2429 0.7547 1.0000\n Sb Sb2 1.0000 0.0020 0.2429 0.2453 1.0000\n Sb Sb3 1.0000 0.0020 0.7571 0.7547 1.0000\n Sb Sb4 1.0000 0.8659 0.0000 0.0000 1.0000\n Sb Sb5 1.0000 0.1094 0.5000 0.5000 1.0000\n Sb Sb6 1.0000 0.0020 0.7571 0.2453 1.0000\n Se Se1 1.0000 0.5546 0.0000 0.6877 1.0000\n Se Se2 1.0000 0.4461 0.5000 0.8120 1.0000\n Se Se3 1.0000 0.5546 0.0000 0.3123 1.0000\n Se Se4 1.0000 0.4461 0.5000 0.1880 1.0000\n Cl Cl1 1.0000 0.9139 0.5000 0.0000 1.0000\n Cl Cl2 1.0000 0.0867 0.0000 0.5000 1.0000\n O O1 1.0000 0.8606 0.5000 0.6377 1.0000\n O O2 1.0000 0.4676 0.5000 0.6261 1.0000\n O O3 1.0000 0.5345 0.0000 0.1247 1.0000\n O O4 1.0000 0.7033 0.1697 0.6679 1.0000\n O O5 1.0000 0.2975 0.3296 0.1680 1.0000\n O O6 1.0000 0.2975 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 Cf Cf1 1.0000 0.2975 0.6704 0.8320 1.0000\n O O10 1.0000 0.8606 0.5000 0.3623 1.0000\n O O11 1.0000 0.1440 0.0000 0.1404 1.0000\n O O12 1.0000 0.2975 0.3296 0.8320 1.0000\n O O13 1.0000 0.7033 0.1697 0.3321 1.0000\n O O14 1.0000 0.5345 0.0000 0.8753 1.0000\n O O15 1.0000 0.4676 0.5000 0.3738 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dfd482a8-c5a1-4473-b637-3226357e1ddd", "mp_id": "mp-1048742", "action_prompt": "Change the atom at index 16 into Ra in the cif file. The indices of atoms are started from 0.", "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 Sr4Y4Ni4O4RaO9\n_chemical_formula_sum \"Sr4 Y4 Ni4 O13 Ra1\"\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 0.9229 0.3928 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 Ra Ra1 1.0000 0.3212 0.2902 0.4924 1.0000\n O O5 1.0000 0.6788 0.1712 0.9690 1.0000\n O O6 1.0000 0.1774 0.1464 0.4477 1.0000\n O O7 1.0000 0.8226 0.2703 0.9690 1.0000\n O O8 1.0000 0.8012 0.7703 0.4477 1.0000\n O O9 1.0000 0.1988 0.6464 0.9690 1.0000\n O O10 1.0000 0.3614 0.7898 0.4772 1.0000\n O O11 1.0000 0.6386 0.1157 0.4284 1.0000\n O O12 1.0000 0.1873 0.6157 0.4772 1.0000\n O O13 1.0000 0.8127 0.2898 0.4284 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d2d2f227-a15e-44d4-a3cf-506f86244c44", "mp_id": "mp-1048819", "action_prompt": "Change the atom at index 22 into Sn in the cif file. The indices of atoms are started from 0.", "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 Ti12Al4O6SnO17\n_chemical_formula_sum \"Ti12 Al4 O23 Sn1\"\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 Sn Sn1 1.0000 0.8300 0.1700 0.5801 1.0000\n O O7 1.0000 0.5195 0.4805 0.2600 1.0000\n O O8 1.0000 0.1670 0.8330 0.9153 1.0000\n O O9 1.0000 0.8300 0.6599 0.5801 1.0000\n O O10 1.0000 0.5195 0.0389 0.2600 1.0000\n O O11 1.0000 0.1670 0.3339 0.9153 1.0000\n O O12 1.0000 0.6599 0.8300 0.4199 1.0000\n O O13 1.0000 0.3339 0.1670 0.0847 1.0000\n O O14 1.0000 0.0389 0.5195 0.7400 1.0000\n O O15 1.0000 0.6667 0.3333 0.4179 1.0000\n O O16 1.0000 0.3333 0.6667 0.0649 1.0000\n O O17 1.0000 0.0000 0.0000 0.7530 1.0000\n O O18 1.0000 0.1700 0.8300 0.4199 1.0000\n O O19 1.0000 0.8330 0.1670 0.0847 1.0000\n O O20 1.0000 0.4805 0.5195 0.7400 1.0000\n O O21 1.0000 0.1700 0.3401 0.4199 1.0000\n O O22 1.0000 0.8330 0.6661 0.0847 1.0000\n O O23 1.0000 0.4805 0.9611 0.7400 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2caf1570-4abb-41f6-bde5-2cb431d9dd1a", "mp_id": "mp-10543", "action_prompt": "Change the atom at index 14 into Th in the cif file. The indices of atoms are started from 0.", "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 K6Sb2O6ThO\n_chemical_formula_sum \"K6 Sb2 O7 Th1\"\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 Th Th1 1.0000 0.0066 0.3323 0.0875 1.0000\n O O7 1.0000 0.4934 0.6677 0.0875 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ba6764b5-8040-4c31-997a-84b838f675c3", "mp_id": "mp-1073454", "action_prompt": "Change the atom at index 1 into P in the cif file. The indices of atoms are started from 0.", "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 MgPMg6Si16\n_chemical_formula_sum \"Mg7 P1 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 P P1 1.0000 0.1242 0.6965 0.1211 1.0000\n Mg Mg2 1.0000 0.7249 0.2065 0.4002 1.0000\n Mg Mg3 1.0000 0.3666 0.3953 0.8669 1.0000\n Mg Mg4 1.0000 0.2122 0.1184 0.3695 1.0000\n Mg Mg5 1.0000 0.8758 0.3035 0.8789 1.0000\n Mg Mg6 1.0000 0.2751 0.7935 0.5998 1.0000\n Mg Mg7 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 0.4466 0.9901 0.1437 1.0000\n Si Si9 1.0000 0.5142 0.8238 0.3658 1.0000\n Si Si10 1.0000 0.1812 0.0040 0.9122 1.0000\n Si Si11 1.0000 0.5877 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": "ChangeAtomAction", "problem_id": "a391a53b-135d-4888-b319-96bc5ce01ab5", "mp_id": "mp-1073857", "action_prompt": "Change the atom at index 4 into Cs in the cif file. The indices of atoms are started from 0.", "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 Mg4CsMgSi6\n_chemical_formula_sum \"Mg5 Cs1 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 Cs Cs1 1.0000 0.7359 0.6746 0.8185 1.0000\n Mg Mg5 1.0000 0.9014 0.2670 0.2619 1.0000\n Si Si1 1.0000 0.6723 0.7061 0.2325 1.0000\n Si Si2 1.0000 0.1231 0.4029 0.8499 1.0000\n Si Si3 1.0000 0.8506 0.1261 0.9972 1.0000\n Si Si4 1.0000 0.4567 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": "ChangeAtomAction", "problem_id": "3eeaf95c-8095-4bee-92f4-8ec04a743ee2", "mp_id": "mp-1074382", "action_prompt": "Change the atom at index 3 into H in the cif file. The indices of atoms are started from 0.", "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 Mg3HMg4Si6\n_chemical_formula_sum \"Mg7 H1 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 H H1 1.0000 0.9627 0.0917 0.4900 1.0000\n Mg Mg4 1.0000 0.3819 0.8205 0.4329 1.0000\n Mg Mg5 1.0000 0.8558 0.3142 0.1774 1.0000\n Mg Mg6 1.0000 0.2959 0.4156 0.0140 1.0000\n Mg Mg7 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 0.1570 0.5763 0.7114 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": "ChangeAtomAction", "problem_id": "bf936c2c-1eb9-483c-9bdc-3125e589fae6", "mp_id": "mp-1075115", "action_prompt": "Change the atom at index 12 into Pu in the cif file. The indices of atoms are started from 0.", "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 Mg6Si6PuSi\n_chemical_formula_sum \"Mg6 Si7 Pu1\"\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7017 0.4856 0.5316 1.0000\n Mg Mg2 1.0000 0.2444 0.6796 0.9204 1.0000\n Mg Mg3 1.0000 0.7145 0.0458 0.2616 1.0000\n Mg Mg4 1.0000 0.9107 0.9435 0.7488 1.0000\n Mg Mg5 1.0000 0.4216 0.4259 0.0749 1.0000\n Mg Mg6 1.0000 0.2178 0.0739 0.2917 1.0000\n Si Si1 1.0000 0.9503 0.6827 0.2990 1.0000\n Si Si2 1.0000 0.4069 0.8528 0.5003 1.0000\n Si Si3 1.0000 0.0230 0.2732 0.7089 1.0000\n Si Si4 1.0000 0.5827 0.2177 0.6739 1.0000\n Si Si5 1.0000 0.7822 0.7273 0.0018 1.0000\n Si Si6 1.0000 0.9068 0.3452 0.1048 1.0000\n Pu Pu1 1.0000 0.1827 0.4226 0.4480 1.0000\n Si Si7 1.0000 0.4547 0.0709 0.9344 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "cb191d6c-bf10-45df-8652-ae11143d6f39", "mp_id": "mp-1076171", "action_prompt": "Change the atom at index 23 into Bh in the cif file. The indices of atoms are started from 0.", "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 La5Sm3Co7CuO7BhO16\n_chemical_formula_sum \"La5 Sm3 Co7 Cu1 O23 Bh1\"\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 0.7508 0.2508 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 Bh Bh1 1.0000 0.7501 0.4974 0.5030 1.0000\n O O8 1.0000 0.9953 0.2451 0.9997 1.0000\n O O9 1.0000 0.9939 0.2499 0.5001 1.0000\n O O10 1.0000 0.9968 0.7547 0.9972 1.0000\n O O11 1.0000 0.9969 0.7501 0.5031 1.0000\n O O12 1.0000 0.5069 0.2474 5e-06 1.0000\n O O13 1.0000 0.5036 0.2532 0.5017 1.0000\n O O14 1.0000 0.5040 0.7526 0.9964 1.0000\n O O15 1.0000 0.5035 0.7473 0.5009 1.0000\n O O16 1.0000 0.9969 0.0031 0.2501 1.0000\n O O17 1.0000 0.9939 0.0001 0.7499 1.0000\n O O18 1.0000 0.9968 0.4972 0.2547 1.0000\n O O19 1.0000 0.9953 0.4997 0.7451 1.0000\n O O20 1.0000 0.5035 0.0009 0.2473 1.0000\n O O21 1.0000 0.5036 0.0017 0.7532 1.0000\n O O22 1.0000 0.5040 0.4964 0.2526 1.0000\n O O23 1.0000 0.5069 0.5000 0.7474 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "acf89f59-25af-4d61-bffd-e3387d54fc7b", "mp_id": "mp-1076264", "action_prompt": "Change the atom at index 14 into Mo in the cif file. The indices of atoms are started from 0.", "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 Ba2Sr6Co3Cu3MoCuO24\n_chemical_formula_sum \"Ba2 Sr6 Co3 Cu4 Mo1 O24\"\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2488 0.2488 0.2492 1.0000\n Ba Ba2 1.0000 0.2488 0.7512 0.7508 1.0000\n Sr Sr1 1.0000 0.7512 0.2469 0.2480 1.0000\n Sr Sr2 1.0000 0.7512 0.7524 0.2483 1.0000\n Sr Sr3 1.0000 0.2486 0.7521 0.2486 1.0000\n Sr Sr4 1.0000 0.7512 0.2476 0.7517 1.0000\n Sr Sr5 1.0000 0.7512 0.7531 0.7520 1.0000\n Sr Sr6 1.0000 0.2486 0.2479 0.7514 1.0000\n Co Co1 1.0000 0.5029 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.9970 0.5000 0.5000 1.0000\n Co Co3 1.0000 0.5023 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 Mo Mo1 1.0000 0.9992 0.0000 0.5000 1.0000\n Cu Cu4 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": "ChangeAtomAction", "problem_id": "656cd92a-eb01-415d-aee4-2d7a7a825d17", "mp_id": "mp-1080179", "action_prompt": "Change the atom at index 5 into Hs in the cif file. The indices of atoms are started from 0.", "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 Pr2Ni3HsBi4\n_chemical_formula_sum \"Pr2 Ni3 Hs1 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 Hs Hs1 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 0.5000 0.8750 1.0000\n Bi Bi4 1.0000 0.5000 0.0000 0.1250 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "40b29f00-33b3-4231-976d-8cbc292bf599", "mp_id": "mp-1080349", "action_prompt": "Change the atom at index 1 into Cd in the cif file. The indices of atoms are started from 0.", "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 CeCdCe4Se12\n_chemical_formula_sum \"Ce5 Cd1 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 Cd Cd1 1.0000 0.2787 0.2787 0.0000 1.0000\n Ce Ce2 1.0000 0.9986 0.8514 0.7228 1.0000\n Ce Ce3 1.0000 0.1286 0.2759 0.2772 1.0000\n Ce Ce4 1.0000 0.1014 0.7486 0.2228 1.0000\n Ce Ce5 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 0.1091 0.4520 0.1027 1.0000\n Se Se9 1.0000 0.5348 0.2571 0.6780 1.0000\n Se Se10 1.0000 0.5791 0.8569 0.3220 1.0000\n Se Se11 1.0000 0.5071 0.2848 0.1780 1.0000\n Se Se12 1.0000 0.1069 0.3291 0.8220 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a5b252f8-a863-439d-945d-ef5854c9c541", "mp_id": "mp-1080354", "action_prompt": "Change the atom at index 0 into Tm in the cif file. The indices of atoms are started from 0.", "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 TmCe7Se16\n_chemical_formula_sum \"Tm1 Ce7 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 Tm Tm1 1.0000 0.3102 0.4323 0.1204 1.0000\n Ce Ce1 1.0000 0.8103 0.6882 0.1204 1.0000\n Ce Ce2 1.0000 0.4397 0.3177 0.3796 1.0000\n Ce Ce3 1.0000 0.9398 0.0618 0.3796 1.0000\n Ce Ce4 1.0000 0.5677 0.6898 0.8796 1.0000\n Ce Ce5 1.0000 0.3118 0.1897 0.8796 1.0000\n Ce Ce6 1.0000 0.6823 0.5603 0.6204 1.0000\n Ce Ce7 1.0000 0.9382 0.0602 0.6204 1.0000\n Se Se1 1.0000 0.4144 0.3750 0.2500 1.0000\n Se Se2 1.0000 0.8356 0.8750 0.2500 1.0000\n Se Se3 1.0000 0.6250 0.5856 0.7500 1.0000\n Se Se4 1.0000 0.1250 0.1644 0.7500 1.0000\n Se Se5 1.0000 0.5524 0.5524 0.1049 1.0000\n Se Se6 1.0000 0.6976 0.1976 0.3951 1.0000\n Se Se7 1.0000 0.4476 0.4476 0.8951 1.0000\n Se Se8 1.0000 0.8024 0.3024 0.6049 1.0000\n Se Se9 1.0000 0.0685 0.5685 0.1371 1.0000\n Se Se10 1.0000 0.1815 0.1815 0.3629 1.0000\n Se Se11 1.0000 0.4315 0.9315 0.8629 1.0000\n Se Se12 1.0000 0.8185 0.8185 0.6371 1.0000\n Se Se13 1.0000 0.7836 0.7836 0.0000 1.0000\n Se Se14 1.0000 0.2164 0.2164 0.0000 1.0000\n Se Se15 1.0000 0.0336 0.9664 0.5000 1.0000\n Se Se16 1.0000 0.4664 0.5336 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "66717e48-a018-4205-ab56-038bfaac2e63", "mp_id": "mp-1080713", "action_prompt": "Change the atom at index 4 into Ar in the cif file. The indices of atoms are started from 0.", "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 Er4ArNi3Sn2\n_chemical_formula_sum \"Er4 Ar1 Ni3 Sn2\"\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.6739 0.1739 0.5000 1.0000\n Er Er2 1.0000 0.3261 0.8261 0.5000 1.0000\n Er Er3 1.0000 0.1739 0.3261 0.5000 1.0000\n Er Er4 1.0000 0.8261 0.6739 0.5000 1.0000\n Ar Ar1 1.0000 0.8791 0.3791 0.0000 1.0000\n Ni Ni1 1.0000 0.1209 0.6209 0.0000 1.0000\n Ni Ni2 1.0000 0.3791 0.1209 0.0000 1.0000\n Ni Ni3 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": "ChangeAtomAction", "problem_id": "ab4a2fdb-e7b8-4a7f-bd90-e3ae29655e43", "mp_id": "mp-1094804", "action_prompt": "Change the atom at index 5 into Mg in the cif file. The indices of atoms are started from 0.", "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 Mg4CdMgCd6\n_chemical_formula_sum \"Mg5 Cd7\"\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 0.5576 0.2500 1.0000\n Mg Mg4 1.0000 0.5000 0.9424 0.7500 1.0000\n Cd Cd1 1.0000 0.5000 0.3918 0.2500 1.0000\n Mg Mg5 1.0000 0.0000 0.2210 0.2500 1.0000\n Cd Cd2 1.0000 0.5000 0.2790 0.7500 1.0000\n Cd Cd3 1.0000 0.0000 0.1082 0.7500 1.0000\n Cd Cd4 1.0000 0.0000 0.8918 0.2500 1.0000\n Cd Cd5 1.0000 0.5000 0.7210 0.2500 1.0000\n Cd Cd6 1.0000 0.0000 0.7790 0.7500 1.0000\n Cd Cd7 1.0000 0.5000 0.6082 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0a86ca12-0946-4727-94b2-dead51885222", "mp_id": "mp-1095083", "action_prompt": "Change the atom at index 9 into Hg in the cif file. The indices of atoms are started from 0.", "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 Sm4Cd2Ge3Hg\n_chemical_formula_sum \"Sm4 Cd2 Ge3 Hg1\"\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 0.3206 0.8206 0.5000 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 Hg Hg1 1.0000 0.3804 0.1196 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4e8e5d5f-b6bf-4af8-836f-c1b06253c712", "mp_id": "mp-1095476", "action_prompt": "Change the atom at index 1 into Re in the cif file. The indices of atoms are started from 0.", "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 LaReLa2Sn4Pd4\n_chemical_formula_sum \"La3 Re1 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 Re Re1 1.0000 0.7500 0.9843 0.3000 1.0000\n La La2 1.0000 0.2500 0.5157 0.8000 1.0000\n La La3 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 0.7500 0.8162 0.9140 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": "ChangeAtomAction", "problem_id": "5ddb27c2-1c90-4f5e-b2b4-b4076076535f", "mp_id": "mp-1095575", "action_prompt": "Change the atom at index 1 into Po in the cif file. The indices of atoms are started from 0.", "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 YPoYCu4Sn4\n_chemical_formula_sum \"Y2 Po1 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 Po Po1 1.0000 0.8683 0.8683 0.0000 1.0000\n Y Y2 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 0.2024 0.5000 0.7024 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a39cfa2d-6027-483d-adf4-b4fb30c88a4c", "mp_id": "mp-1095585", "action_prompt": "Change the atom at index 3 into K in the cif file. The indices of atoms are started from 0.", "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 Er2GaKGa6Fe\n_chemical_formula_sum \"Er2 Ga7 K1 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 K K1 1.0000 0.0000 0.5000 0.8849 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.1151 1.0000\n Ga Ga3 1.0000 0.0000 0.5000 0.1151 1.0000\n Ga Ga4 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga5 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6991 1.0000\n Ga Ga7 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": "ChangeAtomAction", "problem_id": "39a8c650-fc86-4d9d-b81b-8cd75e0d390e", "mp_id": "mp-1095643", "action_prompt": "Change the atom at index 6 into Sr in the cif file. The indices of atoms are started from 0.", "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 Nb4Cr2SrCr5\n_chemical_formula_sum \"Nb4 Cr7 Sr1\"\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 Sr Sr1 1.0000 0.8304 0.1696 0.2500 1.0000\n Cr Cr3 1.0000 0.8304 0.6608 0.2500 1.0000\n Cr Cr4 1.0000 0.3392 0.1696 0.2500 1.0000\n Cr Cr5 1.0000 0.1696 0.8304 0.7500 1.0000\n Cr Cr6 1.0000 0.1696 0.3392 0.7500 1.0000\n Cr Cr7 1.0000 0.6608 0.8304 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2891b48d-f978-44d1-9856-823668c958b7", "mp_id": "mp-1095675", "action_prompt": "Change the atom at index 3 into Pb in the cif file. The indices of atoms are started from 0.", "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 Ce3PbAs4S4\n_chemical_formula_sum \"Ce3 Pb1 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 Pb Pb1 1.0000 0.2374 0.7500 0.6460 1.0000\n As As1 1.0000 0.7039 0.7500 0.5020 1.0000\n As As2 1.0000 0.7961 0.7500 0.0020 1.0000\n As As3 1.0000 0.2961 0.2500 0.4980 1.0000\n As As4 1.0000 0.2039 0.2500 0.9980 1.0000\n S S1 1.0000 0.7435 0.2500 0.6854 1.0000\n S S2 1.0000 0.7565 0.2500 0.1854 1.0000\n S S3 1.0000 0.2565 0.7500 0.3146 1.0000\n S S4 1.0000 0.2435 0.7500 0.8146 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "20a9e4c0-fff7-4b2d-abe8-5ca7a4c5f80d", "mp_id": "mp-1095677", "action_prompt": "Change the atom at index 7 into Sn in the cif file. The indices of atoms are started from 0.", "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 Np4Sb3SnSb4\n_chemical_formula_sum \"Np4 Sb7 Sn1\"\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 Sn Sn1 1.0000 0.8598 0.8598 0.9305 1.0000\n Sb Sb4 1.0000 0.3724 0.8724 0.7500 1.0000\n Sb Sb5 1.0000 0.1276 0.6276 0.2500 1.0000\n Sb Sb6 1.0000 0.6276 0.1276 0.2500 1.0000\n Sb Sb7 1.0000 0.8724 0.3724 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f521d4ea-c1fe-4476-b3a2-82488b5cd6e8", "mp_id": "mp-1096913", "action_prompt": "Change the atom at index 8 into Ir in the cif file. The indices of atoms are started from 0.", "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 Cr4N4IrN3\n_chemical_formula_sum \"Cr4 N7 Ir1\"\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 Ir Ir1 1.0000 0.4916 0.6914 0.2766 1.0000\n N N5 1.0000 0.9916 0.3086 0.7234 1.0000\n N N6 1.0000 0.9916 0.8086 0.7766 1.0000\n N N7 1.0000 0.4916 0.1914 0.2234 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2436ecc2-8b44-42db-b131-c9b77e774e04", "mp_id": "mp-1099100", "action_prompt": "Change the atom at index 7 into Os in the cif file. The indices of atoms are started from 0.", "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 Mg7OsMg6CdC\n_chemical_formula_sum \"Mg13 Os1 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 Os Os1 1.0000 0.1809 0.3669 0.7113 1.0000\n Mg Mg8 1.0000 0.6331 0.8191 0.2887 1.0000\n Mg Mg9 1.0000 0.6331 0.8191 0.7113 1.0000\n Mg Mg10 1.0000 0.6621 0.3379 0.2448 1.0000\n Mg Mg11 1.0000 0.6621 0.3379 0.7552 1.0000\n Mg Mg12 1.0000 0.1667 0.8333 0.2590 1.0000\n Mg Mg13 1.0000 0.1667 0.8333 0.7410 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": "ChangeAtomAction", "problem_id": "6a0f374a-a00a-4972-aa5e-cd9523f1d237", "mp_id": "mp-1100340", "action_prompt": "Change the atom at index 8 into Hg in the cif file. The indices of atoms are started from 0.", "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 Ca4Sn4HgS11\n_chemical_formula_sum \"Ca4 Sn4 Hg1 S11\"\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 Hg Hg1 1.0000 0.2382 0.7729 0.9261 1.0000\n S S1 1.0000 0.2618 0.2271 0.4261 1.0000\n S S2 1.0000 0.7382 0.7271 0.0739 1.0000\n S S3 1.0000 0.7618 0.2729 0.5739 1.0000\n S S4 1.0000 0.7514 0.5886 0.7844 1.0000\n S S5 1.0000 0.7486 0.4114 0.2844 1.0000\n S S6 1.0000 0.2514 0.9114 0.2156 1.0000\n S S7 1.0000 0.2486 0.0886 0.7156 1.0000\n S S8 1.0000 0.7302 0.1791 0.9166 1.0000\n S S9 1.0000 0.7698 0.8209 0.4166 1.0000\n S S10 1.0000 0.2302 0.3209 0.0834 1.0000\n S S11 1.0000 0.2698 0.6791 0.5834 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "72d48aba-1a8a-431c-b796-5be4483732f5", "mp_id": "mp-1100512", "action_prompt": "Change the atom at index 7 into Si in the cif file. The indices of atoms are started from 0.", "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 Li7SiLiMn7O16\n_chemical_formula_sum \"Li8 Si1 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 Si Si1 1.0000 0.9603 0.1193 0.8210 1.0000\n Li Li8 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 0.4756 0.0402 0.9021 1.0000\n O O9 1.0000 0.0563 0.9516 0.5936 1.0000\n O O10 1.0000 0.2989 0.4491 0.3403 1.0000\n O O11 1.0000 0.5244 0.9598 0.0979 1.0000\n O O12 1.0000 0.6804 0.7019 0.4682 1.0000\n O O13 1.0000 0.8594 0.2082 0.2068 1.0000\n O O14 1.0000 0.1306 0.6936 0.9559 1.0000\n O O15 1.0000 0.8137 0.4520 0.8432 1.0000\n O O16 1.0000 0.4333 0.2011 0.7162 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f0797549-d725-4140-8e2e-a26be44f588a", "mp_id": "mp-1100602", "action_prompt": "Change the atom at index 8 into Sr in the cif file. The indices of atoms are started from 0.", "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 Li8SrMn2Co5O16\n_chemical_formula_sum \"Li8 Sr1 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 Sr Sr1 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 0.3608 0.3913 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": "ChangeAtomAction", "problem_id": "9b2eb01e-e0b4-4c91-8a99-67c339c5768c", "mp_id": "mp-1100645", "action_prompt": "Change the atom at index 28 into Es in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O12EsO3\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 Es1\"\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 0.2291 0.2291 0.8481 1.0000\n O O11 1.0000 0.5927 0.5927 0.7119 1.0000\n O O12 1.0000 0.4724 0.4724 0.0838 1.0000\n Es Es1 1.0000 0.0977 0.0977 0.2113 1.0000\n O O13 1.0000 0.7246 0.7246 0.3363 1.0000\n O O14 1.0000 0.9729 0.9729 0.5888 1.0000\n O O15 1.0000 0.3512 0.3512 0.4633 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6fd1ca9c-bc18-43e3-bee9-efc9620bc799", "mp_id": "mp-1100655", "action_prompt": "Change the atom at index 20 into Cn in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O4CnO11\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 Cn1\"\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6926 0.6926 0.9327 1.0000\n Li Li2 1.0000 0.0595 0.0595 0.8126 1.0000\n Li Li3 1.0000 0.4349 0.4349 0.6949 1.0000\n Li Li4 1.0000 0.3139 0.3139 0.0595 1.0000\n Li Li5 1.0000 0.9345 0.9345 0.1847 1.0000\n Li Li6 1.0000 0.5641 0.5641 0.3093 1.0000\n Li Li7 1.0000 0.8129 0.8129 0.5683 1.0000\n Li Li8 1.0000 0.1889 0.1890 0.4350 1.0000\n Li Li9 1.0000 0.3739 0.3739 0.8763 1.0000\n Mn Mn1 1.0000 0.9916 0.9916 0.9983 1.0000\n Mn Mn2 1.0000 0.5023 0.5023 0.4988 1.0000\n Co Co1 1.0000 0.7642 0.7642 0.7579 1.0000\n Co Co2 1.0000 0.1290 0.1290 0.6313 1.0000\n Co Co3 1.0000 0.8742 0.8742 0.3734 1.0000\n Co Co4 1.0000 0.2503 0.2503 0.2493 1.0000\n Co Co5 1.0000 0.6243 0.6243 0.1242 1.0000\n O O1 1.0000 0.5285 0.5285 0.9191 1.0000\n O O2 1.0000 0.8988 0.8988 0.7773 1.0000\n O O3 1.0000 0.2747 0.2747 0.6590 1.0000\n O O4 1.0000 0.1427 0.1427 0.0403 1.0000\n Cn Cn1 1.0000 0.7774 0.7774 0.1641 1.0000\n O O5 1.0000 0.4017 0.4017 0.2877 1.0000\n O O6 1.0000 0.6444 0.6444 0.5344 1.0000\n O O7 1.0000 0.0312 0.0312 0.4167 1.0000\n O O8 1.0000 0.8554 0.8554 0.9727 1.0000\n O O9 1.0000 0.2178 0.2178 0.8365 1.0000\n O O10 1.0000 0.5961 0.5961 0.7101 1.0000\n O O11 1.0000 0.4708 0.4708 0.0848 1.0000\n O O12 1.0000 0.0983 0.0983 0.2083 1.0000\n O O13 1.0000 0.7195 0.7195 0.3382 1.0000\n O O14 1.0000 0.9730 0.9730 0.5808 1.0000\n O O15 1.0000 0.3587 0.3587 0.4636 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "616a10b6-1cb9-487e-af63-7a4bb2892791", "mp_id": "mp-1100709", "action_prompt": "Change the atom at index 5 into Se in the cif file. The indices of atoms are started from 0.", "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 Mg5SeSi5\n_chemical_formula_sum \"Mg5 Se1 Si5\"\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 0.8540 0.5692 0.1913 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 Se Se1 1.0000 0.4622 0.8289 0.3842 1.0000\n Si Si1 1.0000 0.5378 0.1711 0.6158 1.0000\n Si Si2 1.0000 0.3092 0.2385 0.1068 1.0000\n Si Si3 1.0000 0.2800 0.8694 0.0710 1.0000\n Si Si4 1.0000 0.6908 0.7615 0.8932 1.0000\n Si Si5 1.0000 0.7200 0.1306 0.9290 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c3968b56-8363-4958-837a-34ff96210ca9", "mp_id": "mp-1100895", "action_prompt": "Change the atom at index 14 into Bh in the cif file. The indices of atoms are started from 0.", "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 Y10O4BhO3F14\n_chemical_formula_sum \"Y10 O7 Bh1 F14\"\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.2037 0.2207 0.0210 1.0000\n Y Y2 1.0000 0.1605 0.6711 0.9393 1.0000\n Y Y3 1.0000 0.7248 0.3673 0.5646 1.0000\n Y Y4 1.0000 0.3471 0.2968 0.5149 1.0000\n Y Y5 1.0000 0.4780 0.9505 0.0733 1.0000\n Y Y6 1.0000 0.6529 0.7968 0.5149 1.0000\n Y Y7 1.0000 0.5220 0.4505 0.0733 1.0000\n Y Y8 1.0000 0.2752 0.8673 0.5646 1.0000\n Y Y9 1.0000 0.8395 0.1711 0.9393 1.0000\n Y Y10 1.0000 0.7963 0.7207 0.0210 1.0000\n O O1 1.0000 0.4065 0.0002 0.4061 1.0000\n O O2 1.0000 0.3121 0.4540 0.9281 1.0000\n O O3 1.0000 0.4134 0.2391 0.1701 1.0000\n O O4 1.0000 0.2674 0.9216 0.9241 1.0000\n Bh Bh1 1.0000 0.7326 0.4216 0.9241 1.0000\n O O5 1.0000 0.5866 0.7391 0.1701 1.0000\n O O6 1.0000 0.5935 0.5002 0.4061 1.0000\n O O7 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": "ChangeAtomAction", "problem_id": "5b9064cd-2a64-44f4-898d-ba0a34ebbb9c", "mp_id": "mp-1101365", "action_prompt": "Change the atom at index 42 into S in the cif file. The indices of atoms are started from 0.", "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 V9P16O17SO38\n_chemical_formula_sum \"V9 P16 O55 S1\"\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0602 0.0547 0.1867 1.0000\n V V2 1.0000 0.2059 0.8096 0.5729 1.0000\n V V3 1.0000 0.4375 0.4462 0.2987 1.0000\n V V4 1.0000 0.2929 0.6999 0.9323 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.7071 0.3001 0.0677 1.0000\n V V7 1.0000 0.5625 0.5538 0.7013 1.0000\n V V8 1.0000 0.7941 0.1904 0.4271 1.0000\n V V9 1.0000 0.9398 0.9453 0.8133 1.0000\n P P1 1.0000 0.0524 0.7315 0.1710 1.0000\n P P2 1.0000 0.0899 0.2732 0.3709 1.0000\n P P3 1.0000 0.2656 0.9588 0.7702 1.0000\n P P4 1.0000 0.1921 0.1409 0.5242 1.0000\n P P5 1.0000 0.4515 0.7648 0.3414 1.0000\n P P6 1.0000 0.2311 0.5382 0.7291 1.0000\n P P7 1.0000 0.4065 0.2183 0.1326 1.0000\n P P8 1.0000 0.6853 0.6276 0.0148 1.0000\n P P9 1.0000 0.3147 0.3724 0.9852 1.0000\n P P10 1.0000 0.5935 0.7817 0.8674 1.0000\n P P11 1.0000 0.7689 0.4618 0.2709 1.0000\n P P12 1.0000 0.5485 0.2352 0.6586 1.0000\n P P13 1.0000 0.8079 0.8591 0.4758 1.0000\n P P14 1.0000 0.7344 0.0412 0.2298 1.0000\n P P15 1.0000 0.9101 0.7268 0.6291 1.0000\n P P16 1.0000 0.9476 0.2685 0.8290 1.0000\n O O1 1.0000 0.0769 0.8946 0.1205 1.0000\n O O2 1.0000 0.1270 0.6796 0.0566 1.0000\n O O3 1.0000 0.0917 0.6944 0.2629 1.0000\n O O4 1.0000 0.0478 0.7050 0.5425 1.0000\n O O5 1.0000 0.0308 0.2031 0.2899 1.0000\n O O6 1.0000 0.1775 0.2216 0.0379 1.0000\n O O7 1.0000 0.2789 0.5065 0.0092 1.0000\n O O8 1.0000 0.1086 0.9446 0.8376 1.0000\n O O9 1.0000 0.2387 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 S S1 1.0000 0.1244 0.3635 0.7895 1.0000\n O O18 1.0000 0.2326 0.6103 0.8261 1.0000\n O O19 1.0000 0.4400 0.6042 0.3997 1.0000\n O O20 1.0000 0.5857 0.5986 0.1471 1.0000\n O O21 1.0000 0.3257 0.3010 0.4729 1.0000\n O O22 1.0000 0.2423 0.0159 0.4948 1.0000\n O O23 1.0000 0.3234 0.8959 0.8449 1.0000\n O O24 1.0000 0.5358 0.1839 0.0509 1.0000\n O O25 1.0000 0.4639 0.2843 0.2161 1.0000\n O O26 1.0000 0.6291 0.8655 0.2928 1.0000\n O O27 1.0000 0.3883 0.5398 0.6538 1.0000\n O O28 1.0000 0.6117 0.4602 0.3462 1.0000\n O O29 1.0000 0.3709 0.1345 0.7072 1.0000\n O O30 1.0000 0.5361 0.7157 0.7839 1.0000\n O O31 1.0000 0.4642 0.8161 0.9491 1.0000\n O O32 1.0000 0.6766 0.1041 0.1551 1.0000\n O O33 1.0000 0.7577 0.9841 0.5052 1.0000\n O O34 1.0000 0.6743 0.6990 0.5271 1.0000\n O O35 1.0000 0.4143 0.4014 0.8529 1.0000\n O O36 1.0000 0.5600 0.3958 0.6003 1.0000\n O O37 1.0000 0.7674 0.3897 0.1739 1.0000\n O O38 1.0000 0.8756 0.6365 0.2105 1.0000\n O O39 1.0000 0.7164 0.1131 0.3330 1.0000\n O O40 1.0000 0.6224 0.1721 0.5576 1.0000\n O O41 1.0000 0.7486 0.9086 0.8054 1.0000\n O O42 1.0000 0.9143 0.8921 0.3463 1.0000\n O O43 1.0000 0.5940 0.6422 0.9453 1.0000\n O O44 1.0000 0.8188 0.3922 0.3484 1.0000\n O O45 1.0000 0.5947 0.2379 0.7502 1.0000\n O O46 1.0000 0.8946 0.8531 0.5518 1.0000\n O O47 1.0000 0.7613 0.5898 0.6902 1.0000\n O O48 1.0000 0.8914 0.0554 0.1624 1.0000\n O O49 1.0000 0.7211 0.4935 0.9909 1.0000\n O O50 1.0000 0.8225 0.7784 0.9621 1.0000\n O O51 1.0000 0.9692 0.7969 0.7101 1.0000\n O O52 1.0000 0.9522 0.2950 0.4575 1.0000\n O O53 1.0000 0.9083 0.3056 0.7371 1.0000\n O O54 1.0000 0.8730 0.3204 0.9434 1.0000\n O O55 1.0000 0.9231 0.1054 0.8795 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f0d597d1-1d1c-4652-ba08-100882d31a3e", "mp_id": "mp-1101490", "action_prompt": "Change the atom at index 42 into Ag in the cif file. The indices of atoms are started from 0.", "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 Sb9P12O21AgO26\n_chemical_formula_sum \"Sb9 P12 O47 Ag1\"\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 Ag Ag1 1.0000 0.6483 0.8226 0.5840 1.0000\n O O22 1.0000 0.3144 0.6665 0.2652 1.0000\n O O23 1.0000 0.3739 0.5221 0.0843 1.0000\n O O24 1.0000 0.5888 0.7043 0.8770 1.0000\n O O25 1.0000 0.7137 0.4721 0.9486 1.0000\n O O26 1.0000 0.8812 0.6409 0.5840 1.0000\n O O27 1.0000 0.8700 0.9727 0.9153 1.0000\n O O28 1.0000 0.5935 0.4094 0.5474 1.0000\n O O29 1.0000 0.8872 0.6795 0.9235 1.0000\n O O30 1.0000 0.0921 0.0915 0.4637 1.0000\n O O31 1.0000 0.6742 0.6888 0.0674 1.0000\n O O32 1.0000 0.8769 0.9738 0.2212 1.0000\n O O33 1.0000 0.4146 0.9472 0.7993 1.0000\n O O34 1.0000 0.8091 0.5003 0.3945 1.0000\n O O35 1.0000 0.0841 0.7523 0.1140 1.0000\n O O36 1.0000 0.4070 0.5948 0.4451 1.0000\n O O37 1.0000 0.3958 0.2523 0.1156 1.0000\n O O38 1.0000 0.1249 0.6836 0.7493 1.0000\n O O39 1.0000 0.6120 0.5220 0.2425 1.0000\n O O40 1.0000 0.2706 0.3483 0.9516 1.0000\n O O41 1.0000 0.6070 0.0853 0.1887 1.0000\n O O42 1.0000 0.6409 0.1542 0.9389 1.0000\n O O43 1.0000 0.8368 0.8123 0.7343 1.0000\n O O44 1.0000 0.0721 0.4108 0.7621 1.0000\n O O45 1.0000 0.8058 0.3249 0.2431 1.0000\n O O46 1.0000 0.2049 0.1412 0.2901 1.0000\n O O47 1.0000 0.3017 0.9980 0.6224 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b631cf63-1cd7-4055-9809-37c6375264e1", "mp_id": "mp-1101729", "action_prompt": "Change the atom at index 63 into Tm in the cif file. The indices of atoms are started from 0.", "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 NbFe7P12O43TmO4\n_chemical_formula_sum \"Nb1 Fe7 P12 O47 Tm1\"\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 0.4362 0.0922 0.6403 1.0000\n O O22 1.0000 0.4376 0.4131 0.3473 1.0000\n O O23 1.0000 0.4331 0.1563 0.0793 1.0000\n O O24 1.0000 0.4356 0.3422 0.9195 1.0000\n O O25 1.0000 0.5654 0.6583 0.0817 1.0000\n O O26 1.0000 0.5674 0.8432 0.9216 1.0000\n O O27 1.0000 0.5610 0.5810 0.6509 1.0000\n O O28 1.0000 0.5623 0.9135 0.3579 1.0000\n O O29 1.0000 0.6287 0.3550 0.0718 1.0000\n O O30 1.0000 0.6353 0.1479 0.9332 1.0000\n O O31 1.0000 0.6768 0.0590 0.5333 1.0000\n O O32 1.0000 0.6670 0.4372 0.4687 1.0000\n O O33 1.0000 0.6496 0.2273 0.3313 1.0000\n O O34 1.0000 0.6521 0.2728 0.6659 1.0000\n O O35 1.0000 0.6893 0.4987 0.2715 1.0000\n O O36 1.0000 0.6768 0.0027 0.7326 1.0000\n O O37 1.0000 0.8188 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 Tm Tm1 1.0000 0.8692 0.8575 0.4317 1.0000\n O O44 1.0000 0.9366 0.0894 0.8575 1.0000\n O O45 1.0000 0.9342 0.4086 0.1385 1.0000\n O O46 1.0000 0.9377 0.1559 0.4182 1.0000\n O O47 1.0000 0.9310 0.3436 0.5747 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5dcd0dec-cbf8-4bf3-a5ee-011f0bbf19f1", "mp_id": "mp-1101899", "action_prompt": "Change the atom at index 5 into Es in the cif file. The indices of atoms are started from 0.", "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 Na4CEsO6\n_chemical_formula_sum \"Na4 C1 Es1 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 Es Es1 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 0.8075 0.6150 0.2117 1.0000\n O O6 1.0000 0.1925 0.3850 0.7883 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6b4d08e7-316b-4045-9901-c4cc638cec71", "mp_id": "mp-1102433", "action_prompt": "Change the atom at index 2 into Am in the cif file. The indices of atoms are started from 0.", "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 Mg2AmMgF8\n_chemical_formula_sum \"Mg3 Am1 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 0.2630 0.0846 1.0000\n Mg Mg2 1.0000 0.2500 0.7630 0.4154 1.0000\n Am Am1 1.0000 0.7500 0.7370 0.9154 1.0000\n Mg Mg3 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": "ChangeAtomAction", "problem_id": "60a231dc-17dd-4e20-9a50-b610782a24e4", "mp_id": "mp-1102534", "action_prompt": "Change the atom at index 1 into Dy in the cif file. The indices of atoms are started from 0.", "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 PDyP2Os4S4\n_chemical_formula_sum \"P3 Dy1 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 Dy Dy1 1.0000 0.6229 0.1503 0.6256 1.0000\n P P2 1.0000 0.8771 0.1503 0.1256 1.0000\n P P3 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": "ChangeAtomAction", "problem_id": "1df440cb-a027-4701-9af2-e9f9e3849779", "mp_id": "mp-1102795", "action_prompt": "Change the atom at index 11 into W in the cif file. The indices of atoms are started from 0.", "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 Er4Zn4Pt3W\n_chemical_formula_sum \"Er4 Zn4 Pt3 W1\"\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 0.7500 0.7510 0.3774 1.0000\n W W1 1.0000 0.7500 0.2510 0.1226 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "20c6d791-554f-46de-87ab-ac33a3f4e043", "mp_id": "mp-1102865", "action_prompt": "Change the atom at index 8 into Cl in the cif file. The indices of atoms are started from 0.", "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 Li8ClO3\n_chemical_formula_sum \"Li8 Cl1 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 Cl Cl1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O3 1.0000 0.5000 0.0000 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0f4d5871-eeb1-40a8-8157-301baa818f9d", "mp_id": "mp-1102948", "action_prompt": "Change the atom at index 10 into Mc in the cif file. The indices of atoms are started from 0.", "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 Gd2Ni8McB\n_chemical_formula_sum \"Gd2 Ni8 Mc1 B1\"\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 0.0000 0.5000 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 Mc Mc1 1.0000 0.6667 0.3333 0.5000 1.0000\n B B1 1.0000 0.3333 0.6667 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c59d6d7d-3ec8-4423-8424-bba7f4d87250", "mp_id": "mp-1102963", "action_prompt": "Change the atom at index 1 into Ni in the cif file. The indices of atoms are started from 0.", "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 VNiV2O8\n_chemical_formula_sum \"V3 Ni1 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 Ni Ni1 1.0000 0.0042 0.7548 0.2492 1.0000\n V V2 1.0000 0.4958 0.2548 0.2492 1.0000\n V V3 1.0000 0.9958 0.2452 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": "ChangeAtomAction", "problem_id": "0ed0144c-29ba-4cf7-9357-084d9feef8a2", "mp_id": "mp-1103212", "action_prompt": "Change the atom at index 8 into Tc in the cif file. The indices of atoms are started from 0.", "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 Ta4Rh4TcRh3\n_chemical_formula_sum \"Ta4 Rh7 Tc1\"\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 0.7500 0.6473 0.5738 1.0000\n Rh Rh3 1.0000 0.2500 0.8527 0.0739 1.0000\n Rh Rh4 1.0000 0.2500 0.3527 0.4261 1.0000\n Tc Tc1 1.0000 0.7500 0.0875 0.2682 1.0000\n Rh Rh5 1.0000 0.7500 0.5875 0.2318 1.0000\n Rh Rh6 1.0000 0.2500 0.9125 0.7318 1.0000\n Rh Rh7 1.0000 0.2500 0.4125 0.7682 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e4c67f55-a302-4efd-9ba9-d812095c5c99", "mp_id": "mp-1103303", "action_prompt": "Change the atom at index 9 into Sg in the cif file. The indices of atoms are started from 0.", "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 Pr2In7SgCo\n_chemical_formula_sum \"Pr2 In7 Sg1 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 Sg Sg1 1.0000 0.5000 0.5000 0.3025 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fafd875b-80d9-4648-a676-1dc34fb1c0ac", "mp_id": "mp-1103651", "action_prompt": "Change the atom at index 9 into Fe in the cif file. The indices of atoms are started from 0.", "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 Nd4Sb4SeFeSe2\n_chemical_formula_sum \"Nd4 Sb4 Se3 Fe1\"\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7500 0.2344 0.8521 1.0000\n Nd Nd2 1.0000 0.7500 0.2656 0.3521 1.0000\n Nd Nd3 1.0000 0.2500 0.7656 0.1479 1.0000\n Nd Nd4 1.0000 0.2500 0.7344 0.6479 1.0000\n Sb Sb1 1.0000 0.2500 0.2338 0.5007 1.0000\n Sb Sb2 1.0000 0.2500 0.2662 0.0007 1.0000\n Sb Sb3 1.0000 0.7500 0.7662 0.4993 1.0000\n Sb Sb4 1.0000 0.7500 0.7338 0.9993 1.0000\n Se Se1 1.0000 0.7500 0.2360 0.6866 1.0000\n Fe Fe1 1.0000 0.7500 0.2640 0.1866 1.0000\n Se Se2 1.0000 0.2500 0.7640 0.3134 1.0000\n Se Se3 1.0000 0.2500 0.7360 0.8134 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d1cb627f-b4d8-4919-bdff-607c92647959", "mp_id": "mp-1104386", "action_prompt": "Change the atom at index 1 into As in the cif file. The indices of atoms are started from 0.", "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 LiAsLi4PClO5\n_chemical_formula_sum \"Li5 As1 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 As As1 1.0000 0.5172 0.9828 0.9828 1.0000\n Li Li2 1.0000 0.5172 0.5172 0.9828 1.0000\n Li Li3 1.0000 0.5172 0.9828 0.5172 1.0000\n Li Li4 1.0000 0.9828 0.9828 0.5172 1.0000\n Li Li5 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": "ChangeAtomAction", "problem_id": "af556e4b-7f23-40f9-8e56-5ec962d36462", "mp_id": "mp-1104404", "action_prompt": "Change the atom at index 13 into Cn in the cif file. The indices of atoms are started from 0.", "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 NiN8O4CnO\n_chemical_formula_sum \"Ni1 N8 O5 Cn1\"\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2388 0.7612 0.2388 1.0000\n N N2 1.0000 0.7612 0.2388 0.7612 1.0000\n N N3 1.0000 0.2388 0.2388 0.7612 1.0000\n N N4 1.0000 0.7612 0.7612 0.2388 1.0000\n N N5 1.0000 0.7612 0.2388 0.2388 1.0000\n N N6 1.0000 0.2388 0.7612 0.7612 1.0000\n N N7 1.0000 0.7500 0.7500 0.7500 1.0000\n N N8 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5000 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 Cn Cn1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "801956df-0a93-4aa9-be26-9afd97e68394", "mp_id": "mp-1104448", "action_prompt": "Change the atom at index 4 into Ni in the cif file. The indices of atoms are started from 0.", "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 Fe4NiB7O16\n_chemical_formula_sum \"Fe4 Ni1 B7 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 Ni Ni1 1.0000 0.3116 0.1864 0.1077 1.0000\n B B1 1.0000 0.8117 0.6864 0.6077 1.0000\n B B2 1.0000 0.1884 0.8136 0.1078 1.0000\n B B3 1.0000 0.6883 0.3136 0.6077 1.0000\n B B4 1.0000 0.6884 0.8136 0.8923 1.0000\n B B5 1.0000 0.1884 0.3136 0.3923 1.0000\n B B6 1.0000 0.8117 0.1864 0.8923 1.0000\n B B7 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": "ChangeAtomAction", "problem_id": "7cc463ad-4ada-4f11-a13a-b83b35f6ff08", "mp_id": "mp-1105372", "action_prompt": "Change the atom at index 12 into Li in the cif file. The indices of atoms are started from 0.", "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 Fe10Si2LiB3\n_chemical_formula_sum \"Fe10 Si2 Li1 B3\"\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 0.8051 0.9673 0.2724 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 Li Li1 1.0000 0.3804 0.8804 0.0000 1.0000\n B B1 1.0000 0.6196 0.1196 0.0000 1.0000\n B B2 1.0000 0.1196 0.3804 0.0000 1.0000\n B B3 1.0000 0.8804 0.6196 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3a749e7e-d0e3-4541-a505-0f64ed06081d", "mp_id": "mp-1105581", "action_prompt": "Change the atom at index 13 into Rn in the cif file. The indices of atoms are started from 0.", "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 Sr4I8ORnO2\n_chemical_formula_sum \"Sr4 I8 O3 Rn1\"\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.3856 0.7029 1.0000\n Sr Sr2 1.0000 0.2500 0.1144 0.2029 1.0000\n Sr Sr3 1.0000 0.7500 0.6144 0.2971 1.0000\n Sr Sr4 1.0000 0.7500 0.8856 0.7971 1.0000\n I I1 1.0000 0.7500 0.6195 0.6087 1.0000\n I I2 1.0000 0.7500 0.8805 0.1087 1.0000\n I I3 1.0000 0.2500 0.3805 0.3913 1.0000\n I I4 1.0000 0.2500 0.1195 0.8913 1.0000\n I I5 1.0000 0.7500 0.1450 0.6022 1.0000\n I I6 1.0000 0.7500 0.3550 0.1022 1.0000\n I I7 1.0000 0.2500 0.8550 0.3978 1.0000\n I I8 1.0000 0.2500 0.6450 0.8978 1.0000\n O O1 1.0000 0.7500 0.3754 0.7339 1.0000\n Rn Rn1 1.0000 0.7500 0.1246 0.2339 1.0000\n O O2 1.0000 0.2500 0.6246 0.2661 1.0000\n O O3 1.0000 0.2500 0.8754 0.7661 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f9831bd3-bc72-44ca-9692-b31c46b75cae", "mp_id": "mp-1105587", "action_prompt": "Change the atom at index 8 into Pm in the cif file. The indices of atoms are started from 0.", "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 Ce6Bi2PmBi5Au6\n_chemical_formula_sum \"Ce6 Bi7 Pm1 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 0.2500 0.1250 0.8750 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 Pm Pm1 1.0000 0.0000 0.6805 0.5000 1.0000\n Bi Bi3 1.0000 0.8195 0.8195 0.8195 1.0000\n Bi Bi4 1.0000 0.5000 0.0000 0.1805 1.0000\n Bi Bi5 1.0000 0.1805 0.5000 0.0000 1.0000\n Bi Bi6 1.0000 0.0000 0.1805 0.5000 1.0000\n Bi Bi7 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": "ChangeAtomAction", "problem_id": "442be8ed-87ed-4962-89a7-3cf305ef1493", "mp_id": "mp-1105631", "action_prompt": "Change the atom at index 13 into U in the cif file. The indices of atoms are started from 0.", "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 As8O5UO6\n_chemical_formula_sum \"As8 O11 U1\"\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 U U1 1.0000 0.1603 0.1158 0.4894 1.0000\n O O6 1.0000 0.1603 0.3842 0.9894 1.0000\n O O7 1.0000 0.8397 0.8842 0.5106 1.0000\n O O8 1.0000 0.8045 0.5152 0.3596 1.0000\n O O9 1.0000 0.1955 0.0152 0.1404 1.0000\n O O10 1.0000 0.1955 0.4848 0.6404 1.0000\n O O11 1.0000 0.8045 0.9848 0.8596 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d9690255-aae7-4e0b-a3b4-c1c00f19dc9e", "mp_id": "mp-1105736", "action_prompt": "Change the atom at index 16 into I in the cif file. The indices of atoms are started from 0.", "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 Be2S2O12IO3\n_chemical_formula_sum \"Be2 S2 O15 I1\"\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 0.8721 0.8933 0.7655 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 I I1 1.0000 0.1081 0.7825 0.5000 1.0000\n O O13 1.0000 0.2825 0.6081 0.5000 1.0000\n O O14 1.0000 0.7825 0.2825 0.6743 1.0000\n O O15 1.0000 0.6081 0.1081 0.3257 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "32436ed3-040e-4e3d-b9a8-2ef8da44fee1", "mp_id": "mp-1105952", "action_prompt": "Change the atom at index 0 into Nb in the cif file. The indices of atoms are started from 0.", "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 NbNa3Fe4S4O16F4\n_chemical_formula_sum \"Nb1 Na3 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 Nb Nb1 1.0000 0.5000 0.8382 0.7500 1.0000\n Na Na1 1.0000 1.0000 0.3382 0.7500 1.0000\n Na Na2 1.0000 0.5000 0.1618 0.2500 1.0000\n Na Na3 1.0000 0.0000 0.6618 0.2500 1.0000\n Fe Fe1 1.0000 0.4999 0.5001 0.9998 1.0000\n Fe Fe2 1.0000 1.0000 0.9999 0.4999 1.0000\n Fe Fe3 1.0000 0.0000 1.0000 0.9998 1.0000\n Fe Fe4 1.0000 0.5001 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": "ChangeAtomAction", "problem_id": "c8683384-53a7-4d29-86ac-192820add767", "mp_id": "mp-1105985", "action_prompt": "Change the atom at index 11 into Tc in the cif file. The indices of atoms are started from 0.", "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 Bi11TcBi2Mo5\n_chemical_formula_sum \"Bi13 Tc1 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 Tc Tc1 1.0000 0.6265 0.6265 0.3459 1.0000\n Bi Bi12 1.0000 0.8047 0.8048 0.5666 1.0000\n Bi Bi13 1.0000 0.1953 0.1953 0.4334 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mo Mo2 1.0000 0.4198 0.4198 0.9615 1.0000\n Mo Mo3 1.0000 0.5802 0.5802 0.0385 1.0000\n Mo Mo4 1.0000 0.8375 0.8375 0.9064 1.0000\n Mo Mo5 1.0000 0.1625 0.1625 0.0936 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b6773c48-35d6-4438-a1d5-46c70cc255cf", "mp_id": "mp-1106159", "action_prompt": "Change the atom at index 6 into Cd in the cif file. The indices of atoms are started from 0.", "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 Pr4Si2CdSi7Pt6\n_chemical_formula_sum \"Pr4 Si9 Cd1 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 Cd Cd1 1.0000 0.2291 0.9791 0.7500 1.0000\n Si Si3 1.0000 0.7709 0.5209 0.7500 1.0000\n Si Si4 1.0000 0.7709 0.0209 0.2500 1.0000\n Si Si5 1.0000 0.2291 0.4791 0.2500 1.0000\n Si Si6 1.0000 0.0348 0.8855 0.1492 1.0000\n Si Si7 1.0000 0.9652 0.1145 0.8508 1.0000\n Si Si8 1.0000 0.7363 0.3855 0.3508 1.0000\n Si Si9 1.0000 0.2637 0.6145 0.6492 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": "ChangeAtomAction", "problem_id": "d6245180-ab25-48b3-803e-61f9c22c8c0c", "mp_id": "mp-1110626", "action_prompt": "Change the atom at index 9 into Mg in the cif file. The indices of atoms are started from 0.", "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 RbNa2CoF5Mg\n_chemical_formula_sum \"Rb1 Na2 Co1 F5 Mg1\"\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 0.7895 0.2105 0.7895 1.0000\n F F4 1.0000 0.7895 0.2105 0.2105 1.0000\n F F5 1.0000 0.2105 0.7895 0.7895 1.0000\n Mg Mg1 1.0000 0.2105 0.2105 0.7895 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "091c3101-d00e-40bb-86e1-12c06303f284", "mp_id": "mp-1110754", "action_prompt": "Change the atom at index 3 into Md in the cif file. The indices of atoms are started from 0.", "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 K2RbMdBr6\n_chemical_formula_sum \"K2 Rb1 Md1 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 Md Md1 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 0.2322 0.7678 0.2322 1.0000\n Br Br5 1.0000 0.7678 0.2322 0.7678 1.0000\n Br Br6 1.0000 0.7678 0.7678 0.2322 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b457d36-7118-421d-9362-b8fd5efe301c", "mp_id": "mp-1111211", "action_prompt": "Change the atom at index 4 into Mn in the cif file. The indices of atoms are started from 0.", "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 K2RbInMnBr5\n_chemical_formula_sum \"K2 Rb1 In1 Mn1 Br5\"\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.7723 0.2277 0.2277 1.0000\n Br Br1 1.0000 0.2277 0.2277 0.7723 1.0000\n Br Br2 1.0000 0.2277 0.7723 0.7723 1.0000\n Br Br3 1.0000 0.2277 0.7723 0.2277 1.0000\n Br Br4 1.0000 0.7723 0.2277 0.7723 1.0000\n Br Br5 1.0000 0.7723 0.7723 0.2277 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0f7bc18a-2d65-4b60-91e1-cb51d46b2265", "mp_id": "mp-1111610", "action_prompt": "Change the atom at index 0 into Nd in the cif file. The indices of atoms are started from 0.", "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 NdKRbAlI6\n_chemical_formula_sum \"Nd1 K1 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 Nd Nd1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K1 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 0.2226 0.7774 0.7774 1.0000\n I I4 1.0000 0.2226 0.7774 0.2226 1.0000\n I I5 1.0000 0.7774 0.2226 0.7774 1.0000\n I I6 1.0000 0.7774 0.7774 0.2226 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "749ed8b4-c669-4a55-a21b-82ec766cb183", "mp_id": "mp-1111940", "action_prompt": "Change the atom at index 2 into Cl in the cif file. The indices of atoms are started from 0.", "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 K2ClCuF6\n_chemical_formula_sum \"K2 Cl1 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 Cl Cl1 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 0.2325 0.7675 0.2325 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": "ChangeAtomAction", "problem_id": "1103fac4-abdd-4060-9520-852e919da38e", "mp_id": "mp-1112257", "action_prompt": "Change the atom at index 1 into Db in the cif file. The indices of atoms are started from 0.", "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 KDbRuAuF6\n_chemical_formula_sum \"K1 Db1 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 Db Db1 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 0.2288 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": "ChangeAtomAction", "problem_id": "6ac91321-05dc-4d76-b752-13d4b09a09ca", "mp_id": "mp-1112416", "action_prompt": "Change the atom at index 9 into Ce in the cif file. The indices of atoms are started from 0.", "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 Rb2TbCuCl5Ce\n_chemical_formula_sum \"Rb2 Tb1 Cu1 Cl5 Ce1\"\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 0.0000 0.0000 0.0000 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 Ce Ce1 1.0000 0.7459 0.7459 0.2541 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e79c2623-131e-4953-8e88-388bea6ce5e5", "mp_id": "mp-11143", "action_prompt": "Change the atom at index 9 into No in the cif file. The indices of atoms are started from 0.", "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 Ba2Cu7NoCu10Si8\n_chemical_formula_sum \"Ba2 Cu17 No1 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 No No1 1.0000 0.6955 0.4405 0.5000 1.0000\n Cu Cu8 1.0000 0.9405 0.1955 0.5000 1.0000\n Cu Cu9 1.0000 0.4405 0.9405 0.7450 1.0000\n Cu Cu10 1.0000 0.1955 0.6955 0.2550 1.0000\n Cu Cu11 1.0000 0.5595 0.0595 0.2550 1.0000\n Cu Cu12 1.0000 0.2048 0.9358 0.1406 1.0000\n Cu Cu13 1.0000 0.0642 0.2048 0.2691 1.0000\n Cu Cu14 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu15 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu16 1.0000 0.8045 0.3045 0.7450 1.0000\n Cu Cu17 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": "ChangeAtomAction", "problem_id": "299947a1-7079-4919-8310-cffd32e28465", "mp_id": "mp-11145", "action_prompt": "Change the atom at index 6 into Pt in the cif file. The indices of atoms are started from 0.", "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 Ba2Cu4PtCu13Ge8\n_chemical_formula_sum \"Ba2 Cu17 Pt1 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 Pt Pt1 1.0000 0.2055 0.9391 0.5000 1.0000\n Cu Cu5 1.0000 0.5609 0.2945 0.5000 1.0000\n Cu Cu6 1.0000 0.7945 0.0609 0.5000 1.0000\n Cu Cu7 1.0000 0.2945 0.7945 0.7335 1.0000\n Cu Cu8 1.0000 0.4384 0.2959 0.7342 1.0000\n Cu Cu9 1.0000 0.7959 0.9384 0.7342 1.0000\n Cu Cu10 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu11 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu12 1.0000 0.5616 0.7041 0.2658 1.0000\n Cu Cu13 1.0000 0.7041 0.4384 0.1425 1.0000\n Cu Cu14 1.0000 0.2959 0.5616 0.8575 1.0000\n Cu Cu15 1.0000 0.9384 0.2041 0.1425 1.0000\n Cu Cu16 1.0000 0.0616 0.7959 0.8575 1.0000\n Cu Cu17 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": "ChangeAtomAction", "problem_id": "69b1ef57-7243-4b5f-8e5b-363e1f9a5170", "mp_id": "mp-1120749", "action_prompt": "Change the atom at index 30 into He in the cif file. The indices of atoms are started from 0.", "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 Ba2Nb8O20HeO\n_chemical_formula_sum \"Ba2 Nb8 O21 He1\"\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7500 1.0000\n Nb Nb1 1.0000 0.3333 0.6667 0.2500 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.7500 1.0000\n Nb Nb3 1.0000 0.3544 0.3544 0.5000 1.0000\n Nb Nb4 1.0000 0.6456 0.0000 0.5000 1.0000\n Nb Nb5 1.0000 0.0000 0.6456 0.5000 1.0000\n Nb Nb6 1.0000 0.6456 0.6456 0.0000 1.0000\n Nb Nb7 1.0000 0.3544 0.0000 0.0000 1.0000\n Nb Nb8 1.0000 0.0000 0.3544 0.0000 1.0000\n O O1 1.0000 0.3333 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 He He1 1.0000 0.5649 0.9290 0.3478 1.0000\n O O21 1.0000 0.3641 0.4351 0.3478 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "514c4d02-7826-4b55-960f-fd5103b5789f", "mp_id": "mp-11250", "action_prompt": "Change the atom at index 4 into As in the cif file. The indices of atoms are started from 0.", "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 Mg4AsMg3Au4\n_chemical_formula_sum \"Mg7 As1 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 0.7500 0.5412 0.1944 1.0000\n As As1 1.0000 0.7500 0.1656 0.9400 1.0000\n Mg Mg5 1.0000 0.2500 0.8344 0.0600 1.0000\n Mg Mg6 1.0000 0.7500 0.6656 0.5600 1.0000\n Mg Mg7 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": "ChangeAtomAction", "problem_id": "d6673bbe-faba-4bd7-bc1b-d55c8d5a30a4", "mp_id": "mp-1157680", "action_prompt": "Change the atom at index 12 into B in the cif file. The indices of atoms are started from 0.", "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 Ca2Ti2Si4O4BO7\n_chemical_formula_sum \"Ca2 Ti2 Si4 O11 B1\"\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 0.3696 0.3318 0.5058 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 B B1 1.0000 0.6169 0.1194 0.1746 1.0000\n O O5 1.0000 0.8806 0.3831 0.3254 1.0000\n O O6 1.0000 0.3831 0.8806 0.8254 1.0000\n O O7 1.0000 0.1194 0.6169 0.6746 1.0000\n O O8 1.0000 0.0316 0.2242 0.8479 1.0000\n O O9 1.0000 0.7758 0.9684 0.6521 1.0000\n O O10 1.0000 0.2242 0.0316 0.3479 1.0000\n O O11 1.0000 0.9684 0.7758 0.1521 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dc6a0a20-c456-4f76-8e80-a2d0cfe24f6d", "mp_id": "mp-1173361", "action_prompt": "Change the atom at index 1 into Sn in the cif file. The indices of atoms are started from 0.", "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 RbSnRb2Sb2O5\n_chemical_formula_sum \"Rb3 Sn1 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 Sn Sn1 1.0000 0.0917 0.9083 0.0000 1.0000\n Rb Rb2 1.0000 0.2376 0.7624 0.5000 1.0000\n Rb Rb3 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": "ChangeAtomAction", "problem_id": "56a0eb24-16fb-47fe-b8e3-f1ee8204fe03", "mp_id": "mp-1173548", "action_prompt": "Change the atom at index 4 into Re in the cif file. The indices of atoms are started from 0.", "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 Pr4RePrZn4As12\n_chemical_formula_sum \"Pr5 Re1 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 0.2500 0.7315 0.9144 1.0000\n Pr Pr4 1.0000 0.2500 0.7315 0.5856 1.0000\n Re Re1 1.0000 0.2500 0.7359 0.2500 1.0000\n Pr Pr5 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": "ChangeAtomAction", "problem_id": "0158a4fb-6b11-4c0f-8d50-08407901ae90", "mp_id": "mp-1173561", "action_prompt": "Change the atom at index 37 into Tc in the cif file. The indices of atoms are started from 0.", "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 Nd4Ta12O21TcO14\n_chemical_formula_sum \"Nd4 Ta12 O35 Tc1\"\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 0.3363 0.0021 0.2502 1.0000\n O O4 1.0000 0.2429 0.2702 0.9999 1.0000\n O O5 1.0000 0.0776 0.7501 1e-06 1.0000\n O O6 1.0000 0.1560 0.5074 0.7597 1.0000\n O O7 1.0000 0.2428 0.2717 0.4999 1.0000\n O O8 1.0000 0.1558 0.5076 0.2402 1.0000\n O O9 1.0000 0.0735 0.7556 0.5000 1.0000\n O O10 1.0000 0.4087 0.2758 0.2604 1.0000\n O O11 1.0000 0.4089 0.2757 0.7395 1.0000\n O O12 1.0000 0.2611 0.7288 0.7298 1.0000\n O O13 1.0000 0.2610 0.7290 0.2703 1.0000\n O O14 1.0000 0.6664 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 Tc Tc1 1.0000 0.7492 0.2429 0.7019 1.0000\n O O22 1.0000 0.7491 0.2430 0.2980 1.0000\n O O23 1.0000 0.5907 0.7324 0.2700 1.0000\n O O24 1.0000 0.5907 0.7325 0.7303 1.0000\n O O25 1.0000 0.9929 0.0008 0.2652 1.0000\n O O26 1.0000 0.7633 0.7245 0.0002 1.0000\n O O27 1.0000 0.6669 0.9981 0.7388 1.0000\n O O28 1.0000 0.9033 0.2532 1e-05 1.0000\n O O29 1.0000 0.7535 0.7363 0.5002 1.0000\n O O30 1.0000 0.8247 0.4938 0.2626 1.0000\n O O31 1.0000 0.9162 0.2441 0.5000 1.0000\n O O32 1.0000 0.8246 0.4937 0.7376 1.0000\n O O33 1.0000 0.9161 0.7490 0.7486 1.0000\n O O34 1.0000 0.9157 0.7502 0.2523 1.0000\n O O35 1.0000 0.9928 0.0007 0.7348 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8d340e78-c012-48c6-9dd6-a1b9923813c6", "mp_id": "mp-1173706", "action_prompt": "Change the atom at index 9 into In in the cif file. The indices of atoms are started from 0.", "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 Na6Tb2TiInTi2Nb4O24\n_chemical_formula_sum \"Na6 Tb2 Ti3 In1 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 In In1 1.0000 0.0089 0.5266 0.2516 1.0000\n Ti Ti2 1.0000 0.4911 0.0266 0.2516 1.0000\n Ti Ti3 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 0.0812 0.4797 0.6250 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": "ChangeAtomAction", "problem_id": "7bae0af4-1532-421b-9c36-c33d6e7df3e0", "mp_id": "mp-1173883", "action_prompt": "Change the atom at index 10 into Hf in the cif file. The indices of atoms are started from 0.", "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 Li4Co2O4HfO\n_chemical_formula_sum \"Li4 Co2 O5 Hf1\"\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 Hf Hf1 1.0000 0.5610 0.7639 0.6790 1.0000\n O O5 1.0000 0.2261 0.7831 0.9982 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "159c7a42-5fcf-4eaa-bcfe-022a42d30f9e", "mp_id": "mp-1174010", "action_prompt": "Change the atom at index 4 into Se in the cif file. The indices of atoms are started from 0.", "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 Li4SeLiMn2Co2O10\n_chemical_formula_sum \"Li5 Se1 Mn2 Co2 O10\"\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6035 0.1986 0.2026 1.0000\n Li Li2 1.0000 0.2009 0.3938 0.3995 1.0000\n Li Li3 1.0000 0.7991 0.6062 0.6005 1.0000\n Li Li4 1.0000 0.3965 0.8014 0.7974 1.0000\n Se Se1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li5 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": "ChangeAtomAction", "problem_id": "3e1cc586-9f6b-46e0-9226-1937fb5fb6ed", "mp_id": "mp-1174079", "action_prompt": "Change the atom at index 2 into Pb in the cif file. The indices of atoms are started from 0.", "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 Li2PbLi3Mn2Co2O10\n_chemical_formula_sum \"Li5 Pb1 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 Pb Pb1 1.0000 0.4078 0.5002 0.2994 1.0000\n Li Li3 1.0000 0.0058 0.5089 0.5075 1.0000\n Li Li4 1.0000 0.5959 0.4987 0.7056 1.0000\n Li Li5 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 0.1785 0.2257 0.6271 1.0000\n O O10 1.0000 0.8206 0.2296 0.8592 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5c6a5d7f-bf72-4a4a-b2af-15b80bddfdef", "mp_id": "mp-1174299", "action_prompt": "Change the atom at index 0 into Cn in the cif file. The indices of atoms are started from 0.", "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 CnLi7Mn6O14\n_chemical_formula_sum \"Cn1 Li7 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 Cn Cn1 1.0000 0.7115 0.7115 0.9306 1.0000\n Li Li1 1.0000 0.2885 0.2885 0.0694 1.0000\n Li Li2 1.0000 0.8653 0.8653 0.2090 1.0000\n Li Li3 1.0000 0.1347 0.1347 0.7910 1.0000\n Li Li4 1.0000 0.5731 0.5731 0.6430 1.0000\n Li Li5 1.0000 0.4269 0.4269 0.3570 1.0000\n Li Li6 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li7 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 0.7195 0.7195 0.6687 1.0000\n O O6 1.0000 0.5739 0.5739 0.3797 1.0000\n O O7 1.0000 0.1446 0.1446 0.5256 1.0000\n O O8 1.0000 0.5572 0.5572 0.8886 1.0000\n O O9 1.0000 0.1370 0.1370 0.0453 1.0000\n O O10 1.0000 0.7008 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": "ChangeAtomAction", "problem_id": "52ecb41d-2f4f-45f1-ad7a-665cffaa66cb", "mp_id": "mp-1174536", "action_prompt": "Change the atom at index 24 into Cd in the cif file. The indices of atoms are started from 0.", "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 Li8Mn2Co4O10CdO3\n_chemical_formula_sum \"Li8 Mn2 Co4 O13 Cd1\"\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 0.8586 0.2827 0.4404 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 Cd Cd1 1.0000 0.0009 0.9982 0.7719 1.0000\n O O11 1.0000 0.8523 0.2955 0.1921 1.0000\n O O12 1.0000 0.7078 0.5844 0.6070 1.0000\n O O13 1.0000 0.5638 0.8723 0.0341 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7393a85d-1a5b-4ed7-b432-df11c815bdf2", "mp_id": "mp-1174549", "action_prompt": "Change the atom at index 27 into F in the cif file. The indices of atoms are started from 0.", "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 Li8Mn2Co4O13F\n_chemical_formula_sum \"Li8 Mn2 Co4 O13 F1\"\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 0.5745 0.5745 0.6411 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 F F1 1.0000 0.6207 0.6207 0.0335 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0cdfc929-ffa1-4f4b-a69c-57edad213044", "mp_id": "mp-1174561", "action_prompt": "Change the atom at index 24 into Po in the cif file. The indices of atoms are started from 0.", "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 Li8Mn2Co4O10PoO3\n_chemical_formula_sum \"Li8 Mn2 Co4 O13 Po1\"\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 0.8627 0.2855 0.2183 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 Po Po1 1.0000 0.0814 0.8834 0.3905 1.0000\n O O11 1.0000 0.4797 0.0237 0.2580 1.0000\n O O12 1.0000 0.9612 0.1553 0.1134 1.0000\n O O13 1.0000 0.3812 0.2989 0.9674 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5ae9a8be-3427-44c9-9ff2-337b2db5994d", "mp_id": "mp-1174631", "action_prompt": "Change the atom at index 1 into I in the cif file. The indices of atoms are started from 0.", "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 LiILi6Mn2Co4O14\n_chemical_formula_sum \"Li7 I1 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 I I1 1.0000 0.5059 0.4856 0.4935 1.0000\n Li Li2 1.0000 0.5014 0.6453 0.2156 1.0000\n Li Li3 1.0000 0.5024 0.9274 0.6439 1.0000\n Li Li4 1.0000 0.5008 0.0752 0.3647 1.0000\n Li Li5 1.0000 0.4856 0.3542 0.7739 1.0000\n Li Li6 1.0000 0.4979 0.7893 0.9309 1.0000\n Li Li7 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 0.7892 0.6037 0.0393 1.0000\n O O14 1.0000 0.7731 0.0239 0.1656 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "460edfe5-b42b-4240-bc66-b6c2984851b1", "mp_id": "mp-1174708", "action_prompt": "Change the atom at index 2 into Li in the cif file. The indices of atoms are started from 0.", "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 0.7845 0.8745 0.7630 1.0000\n O O9 1.0000 0.7573 0.5495 0.4177 1.0000\n O O10 1.0000 0.7614 0.0533 0.4032 1.0000\n O O11 1.0000 0.7866 0.7174 0.0818 1.0000\n O O12 1.0000 0.7774 0.2107 0.0704 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "899b393d-1d27-4ef3-b65d-e45c2c5b0d5c", "mp_id": "mp-1175060", "action_prompt": "Change the atom at index 22 into Ts in the cif file. The indices of atoms are started from 0.", "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 Li7Mn2Co3O10TsO\n_chemical_formula_sum \"Li7 Mn2 Co3 O11 Ts1\"\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 0.8374 0.6889 0.9635 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 Ts Ts1 1.0000 0.1517 0.3200 0.0547 1.0000\n O O11 1.0000 0.8614 0.6528 0.2122 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ae30dce5-a411-428b-a147-6f2ad38aa0a5", "mp_id": "mp-1175670", "action_prompt": "Change the atom at index 29 into I in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O13IO2\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 I1\"\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 0.0007 0.1237 0.6237 1.0000\n Co Co4 1.0000 0.9971 0.7493 0.7578 1.0000\n Co Co5 1.0000 0.0007 0.3837 0.8801 1.0000\n O O1 1.0000 0.2281 0.1577 0.0302 1.0000\n O O2 1.0000 0.2317 0.8020 0.1522 1.0000\n O O3 1.0000 0.2192 0.0332 0.4158 1.0000\n O O4 1.0000 0.2195 0.6543 0.5361 1.0000\n O O5 1.0000 0.2412 0.9039 0.7965 1.0000\n O O6 1.0000 0.2392 0.5220 0.8966 1.0000\n O O7 1.0000 0.2234 0.4033 0.2950 1.0000\n O O8 1.0000 0.2115 0.2893 0.6454 1.0000\n O O9 1.0000 0.7751 0.7146 0.3603 1.0000\n O O10 1.0000 0.7607 0.3550 0.4644 1.0000\n O O11 1.0000 0.7705 0.5860 0.7114 1.0000\n O O12 1.0000 0.7942 0.2028 0.8419 1.0000\n O O13 1.0000 0.7574 0.4558 0.0906 1.0000\n I I1 1.0000 0.7762 0.0873 0.2078 1.0000\n O O14 1.0000 0.7777 0.9717 0.5968 1.0000\n O O15 1.0000 0.7813 0.8481 0.9598 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3e4e26ab-a321-4591-8c30-60de0b1b47c6", "mp_id": "mp-1175676", "action_prompt": "Change the atom at index 25 into Md in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O9MdO6\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 Md1\"\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 0.7368 0.7470 0.2690 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 Md Md1 1.0000 0.3782 0.5101 0.8939 1.0000\n O O10 1.0000 0.3623 0.7543 0.3800 1.0000\n O O11 1.0000 0.8980 0.4915 0.3757 1.0000\n O O12 1.0000 0.8705 0.7567 0.8954 1.0000\n O O13 1.0000 0.8635 0.9975 0.3842 1.0000\n O O14 1.0000 0.3671 0.0060 0.8955 1.0000\n O O15 1.0000 0.8546 0.2313 0.8878 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "acae03ef-478f-493d-8e29-8bb7a9662cef", "mp_id": "mp-1175716", "action_prompt": "Change the atom at index 1 into At in the cif file. The indices of atoms are started from 0.", "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 LiAtLi7Mn2Co5O16\n_chemical_formula_sum \"Li8 At1 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 At At1 1.0000 0.3785 0.1227 0.4970 1.0000\n Li Li2 1.0000 0.4967 0.7485 0.7496 1.0000\n Li Li3 1.0000 0.6225 0.3775 0.0000 1.0000\n Li Li4 1.0000 0.7517 0.0042 0.2532 1.0000\n Li Li5 1.0000 0.8773 0.6215 0.5030 1.0000\n Li Li6 1.0000 0.9958 0.2483 0.7468 1.0000\n Li Li7 1.0000 0.1211 0.8789 0.0000 1.0000\n Li Li8 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 0.4296 0.7063 0.1209 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": "ChangeAtomAction", "problem_id": "a951c103-6f4d-438e-a269-d73e31729a55", "mp_id": "mp-1176074", "action_prompt": "Change the atom at index 17 into P in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5OPO14\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 P1\"\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 0.0649 0.3175 0.8757 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 P P1 1.0000 0.9535 0.3425 0.0837 1.0000\n O O2 1.0000 0.8138 0.7277 0.3165 1.0000\n O O3 1.0000 0.3081 0.2275 0.3179 1.0000\n O O4 1.0000 0.1842 0.5996 0.5749 1.0000\n O O5 1.0000 0.7363 0.1027 0.5678 1.0000\n O O6 1.0000 0.5687 0.4806 0.8090 1.0000\n O O7 1.0000 0.0691 0.9810 0.8134 1.0000\n O O8 1.0000 0.4224 0.5187 0.1915 1.0000\n O O9 1.0000 0.9355 0.0201 0.1854 1.0000\n O O10 1.0000 0.7738 0.3977 0.4259 1.0000\n O O11 1.0000 0.3125 0.9014 0.4311 1.0000\n O O12 1.0000 0.1954 0.2736 0.6806 1.0000\n O O13 1.0000 0.6791 0.7717 0.6850 1.0000\n O O14 1.0000 0.5627 0.1529 0.9302 1.0000\n O O15 1.0000 0.0464 0.6564 0.9181 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c95d0347-3519-4d1f-8e53-6c704861d5e6", "mp_id": "mp-1176243", "action_prompt": "Change the atom at index 18 into Lr in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O2LrO13\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 Lr1\"\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 0.1051 0.6803 0.3858 1.0000\n Lr Lr1 1.0000 0.6426 0.9243 0.8847 1.0000\n O O3 1.0000 0.6449 0.4318 0.3898 1.0000\n O O4 1.0000 0.1248 0.7086 0.8978 1.0000\n O O5 1.0000 0.1222 0.2157 0.3872 1.0000\n O O6 1.0000 0.6444 0.4218 0.8884 1.0000\n O O7 1.0000 0.6371 0.9471 0.3812 1.0000\n O O8 1.0000 0.3470 0.5492 0.6137 1.0000\n O O9 1.0000 0.3557 0.0821 0.1138 1.0000\n O O10 1.0000 0.8795 0.3173 0.6144 1.0000\n O O11 1.0000 0.8680 0.8241 0.1147 1.0000\n O O12 1.0000 0.3689 0.0708 0.6127 1.0000\n O O13 1.0000 0.3592 0.5686 0.1145 1.0000\n O O14 1.0000 0.8945 0.7909 0.6133 1.0000\n O O15 1.0000 0.8694 0.2917 0.1022 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c7fec6cf-709a-427c-b2d2-feb23ddde9b8", "mp_id": "mp-1176471", "action_prompt": "Change the atom at index 19 into Am in the cif file. The indices of atoms are started from 0.", "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 MnCo9O9Am\n_chemical_formula_sum \"Mn1 Co9 O9 Am1\"\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 0.2010 0.2010 0.6502 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 Am Am1 1.0000 0.0002 0.0002 0.2559 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7c382674-85b3-4597-9e0f-bfccfa7c812f", "mp_id": "mp-1176486", "action_prompt": "Change the atom at index 4 into He in the cif file. The indices of atoms are started from 0.", "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 Mn2V2HeSnP6O24\n_chemical_formula_sum \"Mn2 V2 He1 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 He He1 1.0000 0.6433 0.6433 0.6433 1.0000\n Sn Sn1 1.0000 0.8551 0.8551 0.8551 1.0000\n P P1 1.0000 0.4533 0.7480 0.0441 1.0000\n P P2 1.0000 0.7480 0.0441 0.4533 1.0000\n P P3 1.0000 0.0441 0.4533 0.7480 1.0000\n P P4 1.0000 0.9584 0.5395 0.2528 1.0000\n P P5 1.0000 0.2528 0.9584 0.5395 1.0000\n P P6 1.0000 0.5395 0.2528 0.9584 1.0000\n O O1 1.0000 0.6935 0.8825 0.4956 1.0000\n O O2 1.0000 0.8825 0.4956 0.6935 1.0000\n O O3 1.0000 0.4956 0.6935 0.8825 1.0000\n O O4 1.0000 0.2623 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": "ChangeAtomAction", "problem_id": "424a0482-8c6f-412f-a80c-b8e78d8dcd1a", "mp_id": "mp-1176593", "action_prompt": "Change the atom at index 6 into K in the cif file. The indices of atoms are started from 0.", "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 Li2Sn2P2KP5O24\n_chemical_formula_sum \"Li2 Sn2 P7 K1 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 K K1 1.0000 0.2741 0.7423 0.5233 1.0000\n P P3 1.0000 0.6805 0.6937 0.3108 1.0000\n P P4 1.0000 0.3195 0.3063 0.6892 1.0000\n P P5 1.0000 0.7259 0.2577 0.4767 1.0000\n P P6 1.0000 0.7423 0.2741 0.0233 1.0000\n P P7 1.0000 0.3063 0.3195 0.1892 1.0000\n O O1 1.0000 0.7974 0.6576 0.6632 1.0000\n O O2 1.0000 0.2930 0.8037 0.0736 1.0000\n O O3 1.0000 0.4670 0.6805 0.8525 1.0000\n O O4 1.0000 0.1020 0.8346 0.9078 1.0000\n O O5 1.0000 0.8627 0.7106 0.3276 1.0000\n O O6 1.0000 0.2254 0.5037 0.0683 1.0000\n O O7 1.0000 0.8037 0.2930 0.5736 1.0000\n O O8 1.0000 0.1654 0.8980 0.5922 1.0000\n O O9 1.0000 0.4963 0.7746 0.4317 1.0000\n O O10 1.0000 0.6576 0.7974 0.1632 1.0000\n O O11 1.0000 0.3195 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": "ChangeAtomAction", "problem_id": "996e6280-ea99-4b5a-9cfe-270a1e707293", "mp_id": "mp-1176664", "action_prompt": "Change the atom at index 59 into Li in the cif file. The indices of atoms are started from 0.", "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 Li4Mn12P12O31LiO16\n_chemical_formula_sum \"Li5 Mn12 P12 O47\"\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 0.5231 0.5097 0.7917 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 Li Li5 1.0000 0.8099 0.3482 0.5249 1.0000\n O O32 1.0000 0.1662 0.3891 0.2082 1.0000\n O O33 1.0000 0.2700 0.8959 0.0668 1.0000\n O O34 1.0000 0.9556 0.1410 0.5495 1.0000\n O O35 1.0000 0.2689 0.6422 0.1111 1.0000\n O O36 1.0000 0.4662 0.4610 0.1921 1.0000\n O O37 1.0000 0.6752 0.3056 0.2983 1.0000\n O O38 1.0000 0.3148 0.1878 0.1998 1.0000\n O O39 1.0000 0.0030 0.6201 0.2853 1.0000\n O O40 1.0000 0.5347 0.0329 0.3062 1.0000\n O O41 1.0000 0.7237 0.6643 0.1355 1.0000\n O O42 1.0000 0.4630 0.7261 0.0019 1.0000\n O O43 1.0000 0.8262 0.0950 0.2758 1.0000\n O O44 1.0000 0.8190 0.8674 0.0332 1.0000\n O O45 1.0000 0.8374 0.3637 0.0987 1.0000\n O O46 1.0000 0.5875 0.0707 0.1183 1.0000\n O O47 1.0000 0.9573 0.6449 0.0455 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9260dbc0-140e-46fa-a2e3-98397b38b604", "mp_id": "mp-1176678", "action_prompt": "Change the atom at index 2 into Hg in the cif file. The indices of atoms are started from 0.", "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 Li2HgLiFe4Sn4O16\n_chemical_formula_sum \"Li3 Hg1 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 Hg Hg1 1.0000 0.2272 0.0000 0.2500 1.0000\n Li Li3 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 0.5196 0.2623 0.7625 1.0000\n O O10 1.0000 0.5196 0.7377 0.7375 1.0000\n O O11 1.0000 0.7377 0.5196 0.5125 1.0000\n O O12 1.0000 0.7377 0.4804 0.9875 1.0000\n O O13 1.0000 0.7389 0.0167 0.0022 1.0000\n O O14 1.0000 0.7389 0.9833 0.4978 1.0000\n O O15 1.0000 0.9833 0.2611 0.7478 1.0000\n O O16 1.0000 0.9833 0.7389 0.7522 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6944daa9-182e-484a-a259-20daae3b16ec", "mp_id": "mp-1176692", "action_prompt": "Change the atom at index 6 into Ar in the cif file. The indices of atoms are started from 0.", "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 Li2Fe2P2ArCO14\n_chemical_formula_sum \"Li2 Fe2 P2 Ar1 C1 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 0.3055 0.3710 0.3239 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 Ar Ar1 1.0000 0.3803 0.3822 0.0168 1.0000\n C C1 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": "ChangeAtomAction", "problem_id": "5af97f74-6a6c-4923-ab38-febd5d18d863", "mp_id": "mp-1176965", "action_prompt": "Change the atom at index 52 into Hg in the cif file. The indices of atoms are started from 0.", "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 Li12Mn2V6P12O20HgO27\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O47 Hg1\"\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 Hg Hg1 1.0000 0.4282 0.6010 0.1641 1.0000\n O O21 1.0000 0.4282 0.3990 0.6641 1.0000\n O O22 1.0000 0.4718 0.0937 0.4089 1.0000\n O O23 1.0000 0.4718 0.9063 0.9089 1.0000\n O O24 1.0000 0.5265 0.1085 0.0920 1.0000\n O O25 1.0000 0.5265 0.8915 0.5920 1.0000\n O O26 1.0000 0.5702 0.6054 0.3377 1.0000\n O O27 1.0000 0.5702 0.3946 0.8377 1.0000\n O O28 1.0000 0.6171 0.8072 0.1865 1.0000\n O O29 1.0000 0.6171 0.1928 0.6865 1.0000\n O O30 1.0000 0.6381 0.3168 0.4118 1.0000\n O O31 1.0000 0.6381 0.6832 0.9118 1.0000\n O O32 1.0000 0.7233 0.0955 0.2875 1.0000\n O O33 1.0000 0.7466 0.4093 0.0079 1.0000\n O O34 1.0000 0.7233 0.9045 0.7875 1.0000\n O O35 1.0000 0.7447 0.0600 0.4820 1.0000\n O O36 1.0000 0.7464 0.4017 0.2078 1.0000\n O O37 1.0000 0.7466 0.5907 0.5079 1.0000\n O O38 1.0000 0.7447 0.9400 0.9820 1.0000\n O O39 1.0000 0.7464 0.5983 0.7078 1.0000\n O O40 1.0000 0.8565 0.1791 0.0906 1.0000\n O O41 1.0000 0.8565 0.8209 0.5906 1.0000\n O O42 1.0000 0.8727 0.7175 0.3129 1.0000\n O O43 1.0000 0.8727 0.2825 0.8129 1.0000\n O O44 1.0000 0.9367 0.9123 0.1618 1.0000\n O O45 1.0000 0.9367 0.0877 0.6618 1.0000\n O O46 1.0000 0.9876 0.4067 0.3969 1.0000\n O O47 1.0000 0.9876 0.5933 0.8969 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9eb71e61-b56a-4da9-8340-8de64f62d07d", "mp_id": "mp-1177279", "action_prompt": "Change the atom at index 22 into Md in the cif file. The indices of atoms are started from 0.", "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 Li4TiCu3P4O10MdO5\n_chemical_formula_sum \"Li4 Ti1 Cu3 P4 O15 Md1\"\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 Md Md1 1.0000 0.2961 0.2798 0.1639 1.0000\n O O11 1.0000 0.0000 0.2765 0.8808 1.0000\n O O12 1.0000 0.0000 0.2438 0.4110 1.0000\n O O13 1.0000 0.7134 0.1833 0.6716 1.0000\n O O14 1.0000 0.2866 0.1833 0.6716 1.0000\n O O15 1.0000 0.5000 0.2176 0.4670 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a5f56978-560a-4717-8015-c59a7c55e301", "mp_id": "mp-1177537", "action_prompt": "Change the atom at index 20 into Ac in the cif file. The indices of atoms are started from 0.", "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 Li4Fe5NiO10AcO\n_chemical_formula_sum \"Li4 Fe5 Ni1 O11 Ac1\"\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 0.8395 0.8395 0.5963 1.0000\n O O7 1.0000 0.5213 0.1695 0.6085 1.0000\n O O8 1.0000 0.9692 0.3359 0.1082 1.0000\n O O9 1.0000 0.6481 0.6481 0.0945 1.0000\n O O10 1.0000 0.6641 0.0308 0.8918 1.0000\n Ac Ac1 1.0000 0.3519 0.3519 0.9055 1.0000\n O O11 1.0000 0.1605 0.1605 0.4037 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6afa81be-f1f7-40f6-9ea5-cee1f47e4e61", "mp_id": "mp-1177559", "action_prompt": "Change the atom at index 65 into Rn in the cif file. The indices of atoms are started from 0.", "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 Li12Mn4V4P12O33RnO14\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O47 Rn1\"\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0031 0.0082 0.0065 1.0000\n Li Li2 1.0000 0.9799 0.1077 0.2438 1.0000\n Li Li3 1.0000 0.0031 0.9918 0.5065 1.0000\n Li Li4 1.0000 0.9799 0.8923 0.7438 1.0000\n Li Li5 1.0000 0.2756 0.8046 0.0613 1.0000\n Li Li6 1.0000 0.2756 0.1954 0.5613 1.0000\n Li Li7 1.0000 0.5093 0.5061 0.9988 1.0000\n Li Li8 1.0000 0.5075 0.4066 0.2628 1.0000\n Li Li9 1.0000 0.5093 0.4939 0.4988 1.0000\n Li Li10 1.0000 0.5075 0.5934 0.7628 1.0000\n Li Li11 1.0000 0.7180 0.8005 0.4426 1.0000\n Li Li12 1.0000 0.7180 0.1995 0.9426 1.0000\n Mn Mn1 1.0000 0.7122 0.0023 0.1423 1.0000\n Mn Mn2 1.0000 0.7122 0.9977 0.6423 1.0000\n Mn Mn3 1.0000 0.7951 0.4989 0.3545 1.0000\n Mn Mn4 1.0000 0.7951 0.5011 0.8545 1.0000\n V V1 1.0000 0.2115 0.5003 0.1449 1.0000\n V V2 1.0000 0.2115 0.4997 0.6449 1.0000\n V V3 1.0000 0.2864 0.9971 0.3543 1.0000\n V V4 1.0000 0.2864 0.0029 0.8543 1.0000\n P P1 1.0000 0.0042 0.8051 0.2491 1.0000\n P P2 1.0000 0.0042 0.1949 0.7491 1.0000\n P P3 1.0000 0.1633 0.3525 0.3947 1.0000\n P P4 1.0000 0.1633 0.6475 0.8947 1.0000\n P P5 1.0000 0.3508 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 Rn Rn1 1.0000 0.7457 0.4104 0.0091 1.0000\n O O34 1.0000 0.7379 0.9062 0.7894 1.0000\n O O35 1.0000 0.7427 0.0597 0.4836 1.0000\n O O36 1.0000 0.7384 0.4005 0.2094 1.0000\n O O37 1.0000 0.7457 0.5896 0.5091 1.0000\n O O38 1.0000 0.7427 0.9403 0.9836 1.0000\n O O39 1.0000 0.7384 0.5995 0.7094 1.0000\n O O40 1.0000 0.8619 0.1824 0.0927 1.0000\n O O41 1.0000 0.8619 0.8176 0.5927 1.0000\n O O42 1.0000 0.8755 0.7209 0.3135 1.0000\n O O43 1.0000 0.8755 0.2791 0.8135 1.0000\n O O44 1.0000 0.9493 0.9135 0.1598 1.0000\n O O45 1.0000 0.9493 0.0865 0.6598 1.0000\n O O46 1.0000 0.9942 0.3949 0.3933 1.0000\n O O47 1.0000 0.9942 0.6051 0.8933 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "28283d4e-71a5-4c5a-b297-4f8d6910da8d", "mp_id": "mp-1177564", "action_prompt": "Change the atom at index 16 into Mg in the cif file. The indices of atoms are started from 0.", "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 Li12Mn4MgV3P12O48\n_chemical_formula_sum \"Li12 Mn4 Mg1 V3 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 Mg Mg1 1.0000 0.7564 0.9731 0.1044 1.0000\n V V1 1.0000 0.7549 0.5352 0.8916 1.0000\n V V2 1.0000 0.7447 0.0363 0.6092 1.0000\n V V3 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 0.9486 0.1090 0.1033 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": "ChangeAtomAction", "problem_id": "d9e567bf-962a-4648-b786-66ff1fd4195f", "mp_id": "mp-1177801", "action_prompt": "Change the atom at index 5 into Si in the cif file. The indices of atoms are started from 0.", "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 Li4VSiCr6O16\n_chemical_formula_sum \"Li4 V1 Si1 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 Si Si1 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 0.1271 0.1397 0.6061 1.0000\n O O9 1.0000 0.8487 0.3770 0.3975 1.0000\n O O10 1.0000 0.3487 0.8770 0.8975 1.0000\n O O11 1.0000 0.3770 0.3768 0.3976 1.0000\n O O12 1.0000 0.8768 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": "ChangeAtomAction", "problem_id": "128cc84f-0808-4164-b324-2d296e7ae747", "mp_id": "mp-1178026", "action_prompt": "Change the atom at index 4 into Zn in the cif file. The indices of atoms are started from 0.", "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 Li2Co2ZnTeO8\n_chemical_formula_sum \"Li2 Co2 Zn1 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 Zn Zn1 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 0.0137 0.7740 0.7798 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": "ChangeAtomAction", "problem_id": "5f83fe77-3d1b-4a27-af5f-e5bdf8c6cd64", "mp_id": "mp-1178085", "action_prompt": "Change the atom at index 22 into B in the cif file. The indices of atoms are started from 0.", "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 Li11Fe5O2F4BF17\n_chemical_formula_sum \"Li11 Fe5 O2 F21 B1\"\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 B B1 1.0000 0.3364 0.3453 0.2379 1.0000\n F F5 1.0000 0.0222 0.3434 0.0132 1.0000\n F F6 1.0000 0.9472 0.3298 0.5116 1.0000\n F F7 1.0000 0.6672 0.3366 0.7706 1.0000\n F F8 1.0000 0.4820 0.4914 0.0128 1.0000\n F F9 1.0000 0.1338 0.5001 0.7384 1.0000\n F F10 1.0000 0.8686 0.5005 0.2425 1.0000\n F F11 1.0000 0.5054 0.5075 0.5137 1.0000\n F F12 1.0000 0.3472 0.6614 0.2613 1.0000\n F F13 1.0000 0.0375 0.6653 0.0066 1.0000\n F F14 1.0000 0.9618 0.6537 0.5201 1.0000\n F F15 1.0000 0.6550 0.6525 0.7419 1.0000\n F F16 1.0000 0.1595 0.8450 0.7386 1.0000\n F F17 1.0000 0.4702 0.8379 0.5137 1.0000\n F F18 1.0000 0.5313 0.8294 0.0119 1.0000\n F F19 1.0000 0.8579 0.8300 0.2640 1.0000\n F F20 1.0000 0.0206 0.9868 0.5093 1.0000\n F F21 1.0000 0.3824 0.9987 0.2364 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5add1a33-e035-4b31-91b5-0a64326d2435", "mp_id": "mp-1178148", "action_prompt": "Change the atom at index 8 into Mn in the cif file. The indices of atoms are started from 0.", "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 K2Li2W4MnWO18\n_chemical_formula_sum \"K2 Li2 W5 Mn1 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 Mn Mn1 1.0000 0.5005 0.9991 0.9999 1.0000\n W W5 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 0.7967 0.5798 0.0058 1.0000\n O O7 1.0000 0.4240 0.2045 0.0167 1.0000\n O O8 1.0000 0.4238 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": "ChangeAtomAction", "problem_id": "9ac2b2da-a229-44f5-b1d0-b01627aba503", "mp_id": "mp-1178259", "action_prompt": "Change the atom at index 14 into Ds in the cif file. The indices of atoms are started from 0.", "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 Fe4Co10DsCoO32\n_chemical_formula_sum \"Fe4 Co11 Ds1 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 Ds Ds1 1.0000 0.8751 0.8821 0.6344 1.0000\n Co Co11 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 0.6352 0.1356 0.3636 1.0000\n O O23 1.0000 0.6440 0.8736 0.6523 1.0000\n O O24 1.0000 0.6500 0.6473 0.8732 1.0000\n O O25 1.0000 0.8579 0.3529 0.3634 1.0000\n O O26 1.0000 0.8545 0.1204 0.1493 1.0000\n O O27 1.0000 0.8642 0.8661 0.8673 1.0000\n O O28 1.0000 0.8853 0.8932 0.3985 1.0000\n O O29 1.0000 0.8765 0.6523 0.6474 1.0000\n O O30 1.0000 0.8849 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": "ChangeAtomAction", "problem_id": "76d72881-ff8f-481c-97eb-940b98708604", "mp_id": "mp-1178586", "action_prompt": "Change the atom at index 50 into Nb in the cif file. The indices of atoms are started from 0.", "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 Ca9W20O21NbO38\n_chemical_formula_sum \"Ca9 W20 O59 Nb1\"\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1661 0.1661 0.3734 1.0000\n Ca Ca2 1.0000 0.6624 0.6624 0.3157 1.0000\n Ca Ca3 1.0000 0.4868 0.4868 0.8494 1.0000\n Ca Ca4 1.0000 0.0396 0.0396 0.7906 1.0000\n Ca Ca5 1.0000 0.2499 0.2499 0.5036 1.0000\n Ca Ca6 1.0000 0.0176 0.0176 0.1451 1.0000\n Ca Ca7 1.0000 0.4725 0.4725 0.2128 1.0000\n Ca Ca8 1.0000 0.8349 0.8349 0.6792 1.0000\n Ca Ca9 1.0000 0.3261 0.3261 0.6360 1.0000\n W W1 1.0000 0.6448 0.1418 0.7981 1.0000\n W W2 1.0000 0.1418 0.6448 0.7981 1.0000\n W W3 1.0000 0.5588 0.0630 0.0834 1.0000\n W W4 1.0000 0.0630 0.5588 0.0834 1.0000\n W W5 1.0000 0.3606 0.8539 0.5735 1.0000\n W W6 1.0000 0.8539 0.3606 0.5735 1.0000\n W W7 1.0000 0.5711 0.0658 0.2890 1.0000\n W W8 1.0000 0.0658 0.5711 0.2890 1.0000\n W W9 1.0000 0.7483 0.2519 0.9993 1.0000\n W W10 1.0000 0.2519 0.7483 0.9993 1.0000\n W W11 1.0000 0.9277 0.4359 0.7115 1.0000\n W W12 1.0000 0.4359 0.9277 0.7115 1.0000\n W W13 1.0000 0.1388 0.6476 0.4256 1.0000\n W W14 1.0000 0.6476 0.1388 0.4256 1.0000\n W W15 1.0000 0.4389 0.9418 0.9171 1.0000\n W W16 1.0000 0.9418 0.4389 0.9171 1.0000\n W W17 1.0000 0.3589 0.8547 0.2035 1.0000\n W W18 1.0000 0.8547 0.3589 0.2035 1.0000\n W W19 1.0000 0.7479 0.2503 0.5012 1.0000\n W W20 1.0000 0.2503 0.7479 0.5012 1.0000\n O O1 1.0000 0.7377 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 Nb Nb1 1.0000 0.4114 0.0240 0.4259 1.0000\n O O22 1.0000 0.3319 0.3319 0.2499 1.0000\n O O23 1.0000 0.8027 0.8027 0.3256 1.0000\n O O24 1.0000 0.9552 0.3268 0.6451 1.0000\n O O25 1.0000 0.3268 0.9552 0.6451 1.0000\n O O26 1.0000 0.1195 0.7308 0.1594 1.0000\n O O27 1.0000 0.7308 0.1195 0.1594 1.0000\n O O28 1.0000 0.5008 0.5008 0.0393 1.0000\n O O29 1.0000 0.9958 0.9958 0.9665 1.0000\n O O30 1.0000 0.3723 0.7654 0.8434 1.0000\n O O31 1.0000 0.7654 0.3723 0.8434 1.0000\n O O32 1.0000 0.5478 0.1711 0.3512 1.0000\n O O33 1.0000 0.1711 0.5478 0.3512 1.0000\n O O34 1.0000 0.7003 0.7003 0.6748 1.0000\n O O35 1.0000 0.1644 0.1644 0.7512 1.0000\n O O36 1.0000 0.1035 0.4712 0.5710 1.0000\n O O37 1.0000 0.4712 0.1035 0.5710 1.0000\n O O38 1.0000 0.8849 0.2817 0.9892 1.0000\n O O39 1.0000 0.2817 0.8849 0.9892 1.0000\n O O40 1.0000 0.8750 0.8750 0.4266 1.0000\n O O41 1.0000 0.4180 0.4180 0.4131 1.0000\n O O42 1.0000 0.5143 0.9481 0.7723 1.0000\n O O43 1.0000 0.9481 0.5143 0.7723 1.0000\n O O44 1.0000 0.2196 0.7863 0.2613 1.0000\n O O45 1.0000 0.7863 0.2196 0.2613 1.0000\n O O46 1.0000 0.6694 0.6694 0.9440 1.0000\n O O47 1.0000 0.2158 0.2158 0.8793 1.0000\n O O48 1.0000 0.1101 0.7057 0.5259 1.0000\n O O49 1.0000 0.7057 0.1101 0.5259 1.0000\n O O50 1.0000 0.9449 0.3534 0.0588 1.0000\n O O51 1.0000 0.3534 0.9449 0.0588 1.0000\n O O52 1.0000 0.1122 0.1122 0.2198 1.0000\n O O53 1.0000 0.5926 0.5926 0.1864 1.0000\n O O54 1.0000 0.5868 0.0013 0.8519 1.0000\n O O55 1.0000 0.0013 0.5868 0.8519 1.0000\n O O56 1.0000 0.3704 0.7579 0.3481 1.0000\n O O57 1.0000 0.7579 0.3704 0.3481 1.0000\n O O58 1.0000 0.4623 0.4623 0.5460 1.0000\n O O59 1.0000 0.0341 0.0341 0.4612 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "06e534b2-a048-457d-b620-a6adbc129022", "mp_id": "mp-1180130", "action_prompt": "Change the atom at index 6 into I in the cif file. The indices of atoms are started from 0.", "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 Na4Zr2IZrP8O36\n_chemical_formula_sum \"Na4 Zr3 I1 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 I I1 1.0000 0.2513 0.2495 0.5197 1.0000\n Zr Zr3 1.0000 0.7513 0.7505 0.9803 1.0000\n P P1 1.0000 0.7461 0.0635 0.6046 1.0000\n P P2 1.0000 0.2461 0.9365 0.8954 1.0000\n P P3 1.0000 0.2539 0.9365 0.3954 1.0000\n P P4 1.0000 0.7539 0.0635 0.1046 1.0000\n P P5 1.0000 0.2464 0.5984 0.6035 1.0000\n P P6 1.0000 0.7464 0.4016 0.8965 1.0000\n P P7 1.0000 0.7536 0.4016 0.3965 1.0000\n P P8 1.0000 0.2536 0.5984 0.1035 1.0000\n O O1 1.0000 0.7519 0.9524 0.5378 1.0000\n O O2 1.0000 0.2519 0.0476 0.9622 1.0000\n O O3 1.0000 0.2481 0.0476 0.4622 1.0000\n O O4 1.0000 0.7481 0.9524 0.0378 1.0000\n O O5 1.0000 0.9610 0.1684 0.6032 1.0000\n O O6 1.0000 0.4610 0.8316 0.8968 1.0000\n O O7 1.0000 0.0390 0.8316 0.3968 1.0000\n O O8 1.0000 0.5390 0.1684 0.1032 1.0000\n O O9 1.0000 0.5092 0.1482 0.6088 1.0000\n O O10 1.0000 0.0092 0.8518 0.8912 1.0000\n O O11 1.0000 0.4908 0.8518 0.3912 1.0000\n O O12 1.0000 0.9908 0.1482 0.1088 1.0000\n O O13 1.0000 0.0083 0.6656 0.5635 1.0000\n O O14 1.0000 0.5083 0.3344 0.9365 1.0000\n O O15 1.0000 0.9917 0.3344 0.4365 1.0000\n O O16 1.0000 0.4917 0.6656 0.0635 1.0000\n O O17 1.0000 0.7755 0.5702 0.4081 1.0000\n O O18 1.0000 0.2755 0.4298 0.0919 1.0000\n O O19 1.0000 0.2245 0.4298 0.5919 1.0000\n O O20 1.0000 0.7245 0.5702 0.9081 1.0000\n O O21 1.0000 0.4632 0.6560 0.5463 1.0000\n O O22 1.0000 0.9632 0.3440 0.9537 1.0000\n O O23 1.0000 0.5368 0.3440 0.4537 1.0000\n O O24 1.0000 0.0368 0.6560 0.0463 1.0000\n O O25 1.0000 0.7799 0.9706 0.7015 1.0000\n O O26 1.0000 0.2799 0.0294 0.7985 1.0000\n O O27 1.0000 0.2201 0.0294 0.2985 1.0000\n O O28 1.0000 0.7201 0.9706 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": "ChangeAtomAction", "problem_id": "496ee1d2-e0fb-4c3e-8a84-b26360e48587", "mp_id": "mp-1180252", "action_prompt": "Change the atom at index 2 into Rh in the cif file. The indices of atoms are started from 0.", "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 Ni2RhC7Br6N2\n_chemical_formula_sum \"Ni2 Rh1 C7 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 Rh Rh1 1.0000 0.4058 0.7322 0.5443 1.0000\n C C1 1.0000 0.9058 0.2678 0.4557 1.0000\n C C2 1.0000 0.9633 0.6500 0.6844 1.0000\n C C3 1.0000 0.8970 0.7746 0.6986 1.0000\n C C4 1.0000 0.9742 0.5012 0.7088 1.0000\n C C5 1.0000 0.4633 0.3500 0.3156 1.0000\n C C6 1.0000 0.3970 0.2254 0.3014 1.0000\n C C7 1.0000 0.4742 0.4988 0.2912 1.0000\n Br Br1 1.0000 0.2599 0.1999 0.9233 1.0000\n Br Br2 1.0000 0.2920 0.8332 0.3519 1.0000\n Br Br3 1.0000 0.2560 0.8555 0.9434 1.0000\n Br Br4 1.0000 0.7599 0.8001 0.0767 1.0000\n Br Br5 1.0000 0.7920 0.1668 0.6481 1.0000\n Br Br6 1.0000 0.7560 0.1445 0.0566 1.0000\n N N1 1.0000 0.4777 0.6659 0.6709 1.0000\n N N2 1.0000 0.9777 0.3341 0.3291 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "345a1cf3-b8d2-49f9-899d-0302aed50e35", "mp_id": "mp-1180744", "action_prompt": "Change the atom at index 0 into Cm in the cif file. The indices of atoms are started from 0.", "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 CmMg3Cu4C2O22\n_chemical_formula_sum \"Cm1 Mg3 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 Cm Cm1 1.0000 0.1797 0.4830 0.2924 1.0000\n Mg Mg1 1.0000 0.5170 0.8203 0.2076 1.0000\n Mg Mg2 1.0000 0.8203 0.5170 0.7076 1.0000\n Mg Mg3 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 0.6848 0.3152 0.2500 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": "ChangeAtomAction", "problem_id": "af99fc9a-9ad5-4678-a9d0-44922ad93ae5", "mp_id": "mp-1180763", "action_prompt": "Change the atom at index 13 into Li in the cif file. The indices of atoms are started from 0.", "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 Nb6Cl7LiCl4O16\n_chemical_formula_sum \"Nb6 Cl11 Li1 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 Li Li1 1.0000 0.5614 0.9257 0.9335 1.0000\n Cl Cl8 1.0000 0.0810 0.4821 0.0493 1.0000\n Cl Cl9 1.0000 0.4419 0.4678 0.0478 1.0000\n Cl Cl10 1.0000 0.4317 0.0668 0.0613 1.0000\n Cl Cl11 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 0.4427 0.2449 0.2427 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": "ChangeAtomAction", "problem_id": "10029496-3376-4e2e-aa43-ef28873783a1", "mp_id": "mp-1181255", "action_prompt": "Change the atom at index 22 into Th in the cif file. The indices of atoms are started from 0.", "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 Li16P6ThP9O68\n_chemical_formula_sum \"Li16 P15 Th1 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 Th Th1 1.0000 0.1130 0.3252 0.5598 1.0000\n P P7 1.0000 0.3252 0.1130 0.9402 1.0000\n P P8 1.0000 0.6351 0.4290 0.7268 1.0000\n P P9 1.0000 0.4290 0.6351 0.7732 1.0000\n P P10 1.0000 0.3649 0.5710 0.2732 1.0000\n P P11 1.0000 0.5710 0.3649 0.2268 1.0000\n P P12 1.0000 0.6421 0.4271 0.9397 1.0000\n P P13 1.0000 0.4271 0.6421 0.5603 1.0000\n P P14 1.0000 0.3579 0.5729 0.0603 1.0000\n P P15 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 0.2885 0.6410 0.4985 1.0000\n O O59 1.0000 0.3590 0.7115 0.9985 1.0000\n O O60 1.0000 0.7115 0.3590 0.5015 1.0000\n O O61 1.0000 0.2851 0.5085 0.9860 1.0000\n O O62 1.0000 0.5085 0.2851 0.5140 1.0000\n O O63 1.0000 0.7149 0.4915 0.0140 1.0000\n O O64 1.0000 0.4915 0.7149 0.4860 1.0000\n O O65 1.0000 0.4637 0.6884 0.6620 1.0000\n O O66 1.0000 0.6884 0.4637 0.8380 1.0000\n O O67 1.0000 0.5363 0.3116 0.3380 1.0000\n O O68 1.0000 0.3116 0.5363 0.1620 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b421ee1-a07d-43e8-9dda-8baa11a38d85", "mp_id": "mp-1181584", "action_prompt": "Change the atom at index 33 into Mc in the cif file. The indices of atoms are started from 0.", "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 H16C4N13McN2O8\n_chemical_formula_sum \"H16 C4 N15 Mc1 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 Mc Mc1 1.0000 0.6416 0.9406 0.1168 1.0000\n N N14 1.0000 0.3094 0.6084 0.9490 1.0000\n N N15 1.0000 0.1332 0.9490 0.6084 1.0000\n O O1 1.0000 0.1541 0.3279 0.9929 1.0000\n O O2 1.0000 0.5252 0.9929 0.3279 1.0000\n O O3 1.0000 0.2571 0.7248 0.0959 1.0000\n O O4 1.0000 0.9221 0.0959 0.7248 1.0000\n O O5 1.0000 0.5017 0.9505 0.8589 1.0000\n O O6 1.0000 0.6890 0.8589 0.9505 1.0000\n O O7 1.0000 0.3911 0.5610 0.7483 1.0000\n O O8 1.0000 0.2995 0.7483 0.5610 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9ef20d89-0241-4523-badf-cae95398e146", "mp_id": "mp-1182011", "action_prompt": "Change the atom at index 29 into C in the cif file. The indices of atoms are started from 0.", "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 Cr2H24N3CN2O6F12\n_chemical_formula_sum \"Cr2 H24 N5 C1 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 0.2048 0.0383 0.6036 1.0000\n N N2 1.0000 0.7952 0.9617 0.3964 1.0000\n N N3 1.0000 0.9217 0.6080 0.7239 1.0000\n C C1 1.0000 0.0783 0.3920 0.2761 1.0000\n N N4 1.0000 0.4538 0.3105 0.9018 1.0000\n N N5 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": "ChangeAtomAction", "problem_id": "88ae43f6-441f-47bf-8486-f203611c0202", "mp_id": "mp-1182045", "action_prompt": "Change the atom at index 24 into Cm in the cif file. The indices of atoms are started from 0.", "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 Co2H20Se2CmSeO20\n_chemical_formula_sum \"Co2 H20 Se3 Cm1 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 Cm Cm1 1.0000 0.1020 0.2328 0.3770 1.0000\n Se Se3 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 0.7827 0.2173 0.2500 1.0000\n O O14 1.0000 0.2173 0.7827 0.7500 1.0000\n O O15 1.0000 0.3189 0.6811 0.2500 1.0000\n O O16 1.0000 0.6811 0.3189 0.7500 1.0000\n O O17 1.0000 0.3534 0.3572 0.5061 1.0000\n O O18 1.0000 0.6428 0.6466 0.9939 1.0000\n O O19 1.0000 0.6466 0.6428 0.4939 1.0000\n O O20 1.0000 0.3572 0.3534 0.0061 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1c940172-1ba6-46f0-83d3-d464fff0fef8", "mp_id": "mp-1182066", "action_prompt": "Change the atom at index 26 into Nd in the cif file. The indices of atoms are started from 0.", "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 H26NdH9Se6N8O24\n_chemical_formula_sum \"H35 Nd1 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 Nd Nd1 1.0000 0.4384 0.1072 0.5906 1.0000\n H H27 1.0000 0.5616 0.8928 0.4094 1.0000\n H H28 1.0000 0.3240 0.4217 0.0705 1.0000\n H H29 1.0000 0.6760 0.5783 0.9295 1.0000\n H H30 1.0000 0.4407 0.9158 0.8738 1.0000\n H H31 1.0000 0.5593 0.0842 0.1262 1.0000\n H H32 1.0000 0.3046 0.5840 0.6655 1.0000\n H H33 1.0000 0.6954 0.4160 0.3345 1.0000\n H H34 1.0000 0.1728 0.6018 0.7821 1.0000\n H H35 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 0.3720 0.8484 0.8889 1.0000\n O O17 1.0000 0.4860 0.4477 0.6461 1.0000\n O O18 1.0000 0.5140 0.5523 0.3539 1.0000\n O O19 1.0000 0.1763 0.0112 0.0011 1.0000\n O O20 1.0000 0.8237 0.9888 0.9989 1.0000\n O O21 1.0000 0.0542 0.2133 0.7972 1.0000\n O O22 1.0000 0.9458 0.7867 0.2028 1.0000\n O O23 1.0000 0.0367 0.2145 0.0501 1.0000\n O O24 1.0000 0.9633 0.7855 0.9499 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2f1baabd-e40d-4c50-ae7f-ccf8886ee186", "mp_id": "mp-1182302", "action_prompt": "Change the atom at index 12 into Xe in the cif file. The indices of atoms are started from 0.", "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 Mg8Si4XeSi3O24\n_chemical_formula_sum \"Mg8 Si7 Xe1 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 Xe Xe1 1.0000 0.7041 0.5934 0.6264 1.0000\n Si Si5 1.0000 0.7959 0.0934 0.3736 1.0000\n Si Si6 1.0000 0.1641 0.6382 0.8968 1.0000\n Si Si7 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 0.3162 0.3550 0.5947 1.0000\n O O18 1.0000 0.2339 0.2094 0.9200 1.0000\n O O19 1.0000 0.5449 0.0873 0.9506 1.0000\n O O20 1.0000 0.2446 0.0096 0.6184 1.0000\n O O21 1.0000 0.7339 0.2906 0.9200 1.0000\n O O22 1.0000 0.1838 0.8550 0.4053 1.0000\n O O23 1.0000 0.0449 0.4127 0.9506 1.0000\n O O24 1.0000 0.7661 0.7906 0.0800 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b3de1185-a9d2-4be6-a62d-3784442adac6", "mp_id": "mp-1182516", "action_prompt": "Change the atom at index 6 into Ar in the cif file. The indices of atoms are started from 0.", "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 Co4Mo2ArMo3\n_chemical_formula_sum \"Co4 Mo5 Ar1\"\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 0.2500 0.8760 0.0911 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 Ar Ar1 1.0000 0.2500 0.0658 0.6723 1.0000\n Mo Mo3 1.0000 0.7500 0.9342 0.3277 1.0000\n Mo Mo4 1.0000 0.7500 0.5766 0.1120 1.0000\n Mo Mo5 1.0000 0.2500 0.4234 0.8880 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a2cae682-4f21-45f7-99ea-a4d61c1c1dc5", "mp_id": "mp-1182952", "action_prompt": "Change the atom at index 7 into Se in the cif file. The indices of atoms are started from 0.", "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 Ag3Bi3TeSeTe4\n_chemical_formula_sum \"Ag3 Bi3 Te5 Se1\"\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag2 1.0000 0.6667 0.3333 0.3306 1.0000\n Ag Ag3 1.0000 0.3333 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 Se Se1 1.0000 0.0000 0.0000 0.2542 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.0756 1.0000\n Te Te3 1.0000 0.3333 0.6667 0.9244 1.0000\n Te Te4 1.0000 0.6667 0.3333 0.5903 1.0000\n Te Te5 1.0000 0.3333 0.6667 0.4097 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2a03f687-ea14-4c01-8f7d-3b80a41e13d8", "mp_id": "mp-1182993", "action_prompt": "Change the atom at index 6 into Rf in the cif file. The indices of atoms are started from 0.", "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 Al4C2RfC25I4N4\n_chemical_formula_sum \"Al4 C27 Rf1 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 Rf Rf1 1.0000 0.3104 0.5530 0.7103 1.0000\n C C3 1.0000 0.6896 0.3999 0.2426 1.0000\n C C4 1.0000 0.1849 0.2312 0.2603 1.0000\n C C5 1.0000 0.8151 0.0753 0.0463 1.0000\n C C6 1.0000 0.0291 0.5753 0.7603 1.0000\n C C7 1.0000 0.9709 0.7312 0.5463 1.0000\n C C8 1.0000 0.1893 0.0101 0.4043 1.0000\n C C9 1.0000 0.8107 0.2150 0.8209 1.0000\n C C10 1.0000 0.3942 0.7150 0.9043 1.0000\n C C11 1.0000 0.6058 0.5101 0.3209 1.0000\n C C12 1.0000 0.7868 0.0717 0.3733 1.0000\n C C13 1.0000 0.2132 0.5865 0.2849 1.0000\n C C14 1.0000 0.3016 0.0865 0.8733 1.0000\n C C15 1.0000 0.6984 0.5717 0.7849 1.0000\n C C16 1.0000 0.7953 0.1087 0.6415 1.0000\n C C17 1.0000 0.2047 0.8462 0.3134 1.0000\n C C18 1.0000 0.5328 0.3462 0.1415 1.0000\n C C19 1.0000 0.4672 0.6087 0.8134 1.0000\n C C20 1.0000 0.7645 0.0775 0.4852 1.0000\n C C21 1.0000 0.2355 0.7207 0.3130 1.0000\n C C22 1.0000 0.4076 0.2207 0.9852 1.0000\n C C23 1.0000 0.5924 0.5775 0.8130 1.0000\n C C24 1.0000 0.8741 0.0904 0.2041 1.0000\n C C25 1.0000 0.1259 0.3300 0.2163 1.0000\n C C26 1.0000 0.1137 0.8300 0.7041 1.0000\n C C27 1.0000 0.8863 0.5904 0.7163 1.0000\n I I1 1.0000 0.4094 0.2314 0.3521 1.0000\n I I2 1.0000 0.5906 0.9426 0.8219 1.0000\n I I3 1.0000 0.1207 0.4426 0.8521 1.0000\n I I4 1.0000 0.8793 0.7314 0.3219 1.0000\n N N1 1.0000 0.7935 0.0602 0.2538 1.0000\n N N2 1.0000 0.2065 0.4602 0.2666 1.0000\n N N3 1.0000 0.1936 0.9602 0.7538 1.0000\n N N4 1.0000 0.8064 0.5602 0.7666 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ffff80d6-7e70-45b1-8440-b3cc4fbe864b", "mp_id": "mp-1185691", "action_prompt": "Change the atom at index 14 into Ce in the cif file. The indices of atoms are started from 0.", "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 Mg14CeMgAl12Pt\n_chemical_formula_sum \"Mg15 Ce1 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 Ce Ce1 1.0000 0.7139 0.4079 0.5970 1.0000\n Mg Mg15 1.0000 0.5829 0.3340 0.0148 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": "ChangeAtomAction", "problem_id": "af4b4204-2073-4612-819c-4a60369f2822", "mp_id": "mp-1185729", "action_prompt": "Change the atom at index 11 into Au in the cif file. The indices of atoms are started from 0.", "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 Mg11AuMg4MnAl12\n_chemical_formula_sum \"Mg15 Au1 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 Au Au1 1.0000 0.6859 0.0000 0.3998 1.0000\n Mg Mg12 1.0000 0.0000 0.6690 0.0000 1.0000\n Mg Mg13 1.0000 0.6002 0.2861 0.6002 1.0000\n Mg Mg14 1.0000 0.3998 0.6859 0.0000 1.0000\n Mg Mg15 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 0.6381 0.8217 0.6381 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": "ChangeAtomAction", "problem_id": "abddcc9d-af43-4cf2-98e9-3e2b691ef68b", "mp_id": "mp-1185730", "action_prompt": "Change the atom at index 21 into Sr in the cif file. The indices of atoms are started from 0.", "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 Mg16TaAl4SrAl7\n_chemical_formula_sum \"Mg16 Ta1 Al11 Sr1\"\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 0.3181 0.3181 0.7167 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 Sr Sr1 1.0000 0.8147 0.6298 0.6298 1.0000\n Al Al5 1.0000 0.3676 0.0082 0.1892 1.0000\n Al Al6 1.0000 0.1814 0.8138 0.8138 1.0000\n Al Al7 1.0000 0.8138 0.1814 0.8138 1.0000\n Al Al8 1.0000 0.0082 0.3676 0.1892 1.0000\n Al Al9 1.0000 0.6298 0.8147 0.6298 1.0000\n Al Al10 1.0000 0.0082 0.1892 0.3676 1.0000\n Al Al11 1.0000 0.1892 0.3676 0.0082 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "678961d9-d551-443e-98a5-923729ecc300", "mp_id": "mp-1186069", "action_prompt": "Change the atom at index 1 into Nh in the cif file. The indices of atoms are started from 0.", "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 NaNhMo6Se6\n_chemical_formula_sum \"Na1 Nh1 Mo6 Se6\"\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3333 0.6667 0.2500 1.0000\n Nh Nh1 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": "ChangeAtomAction", "problem_id": "ce10a776-ea5e-4f3d-ab3c-ff24e0a43068", "mp_id": "mp-1188168", "action_prompt": "Change the atom at index 4 into Pb in the cif file. The indices of atoms are started from 0.", "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 C4PbN3O10\n_chemical_formula_sum \"C4 Pb1 N3 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 Pb Pb1 1.0000 0.5661 0.3785 0.9573 1.0000\n N N1 1.0000 0.5661 0.6215 0.0427 1.0000\n N N2 1.0000 0.4339 0.1215 0.4573 1.0000\n N N3 1.0000 0.4339 0.8785 0.5427 1.0000\n O O1 1.0000 0.2291 0.5535 0.7319 1.0000\n O O2 1.0000 0.2291 0.4465 0.2681 1.0000\n O O3 1.0000 0.7709 0.9465 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": "ChangeAtomAction", "problem_id": "e15cae55-887c-4203-8d4b-ef75384b278e", "mp_id": "mp-1188839", "action_prompt": "Change the atom at index 12 into Cl in the cif file. The indices of atoms are started from 0.", "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 Nb8Si2C2ClC3\n_chemical_formula_sum \"Nb8 Si2 C5 Cl1\"\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 0.0000 0.0000 0.1652 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.5000 1.0000\n C C2 1.0000 0.0000 0.0000 0.0000 1.0000\n Cl Cl1 1.0000 0.6667 0.3333 0.3865 1.0000\n C C3 1.0000 0.3333 0.6667 0.6135 1.0000\n C C4 1.0000 0.3333 0.6667 0.8865 1.0000\n C C5 1.0000 0.6667 0.3333 0.1135 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "66d442b6-e7be-4982-be61-5765fa2e214f", "mp_id": "mp-1189137", "action_prompt": "Change the atom at index 16 into Th in the cif file. The indices of atoms are started from 0.", "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 Hg5Br11Th\n_chemical_formula_sum \"Hg5 Br11 Th1\"\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 0.8558 0.8558 0.3948 1.0000\n Br Br11 1.0000 0.5000 0.5000 0.5000 1.0000\n Th Th1 1.0000 0.5000 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f02e081f-6a9b-4f0c-921e-413620bf2206", "mp_id": "mp-1189325", "action_prompt": "Change the atom at index 15 into La in the cif file. The indices of atoms are started from 0.", "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 UTlB5O8LaO2F\n_chemical_formula_sum \"U1 Tl1 B5 O10 La1 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 La La1 1.0000 0.7177 0.8825 0.1992 1.0000\n O O9 1.0000 0.3434 0.9270 0.1538 1.0000\n O O10 1.0000 0.6248 0.0060 0.9096 1.0000\n F F1 1.0000 0.9336 0.5074 0.6073 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "16ae251c-f319-4f9a-af5e-710b847a287a", "mp_id": "mp-1189617", "action_prompt": "Change the atom at index 7 into B in the cif file. The indices of atoms are started from 0.", "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 Gd6CuBCu4Sb8\n_chemical_formula_sum \"Gd6 Cu5 B1 Sb8\"\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.8750 0.2500 0.1250 1.0000\n Gd Gd2 1.0000 0.6250 0.7500 0.3750 1.0000\n Gd Gd3 1.0000 0.2500 0.1250 0.8750 1.0000\n Gd Gd4 1.0000 0.7500 0.3750 0.6250 1.0000\n Gd Gd5 1.0000 0.1250 0.8750 0.2500 1.0000\n Gd Gd6 1.0000 0.3750 0.6250 0.7500 1.0000\n Cu Cu1 1.0000 0.3750 0.2500 0.6250 1.0000\n B B1 1.0000 0.1250 0.7500 0.8750 1.0000\n Cu Cu2 1.0000 0.2500 0.6250 0.3750 1.0000\n Cu Cu3 1.0000 0.7500 0.8750 0.1250 1.0000\n Cu Cu4 1.0000 0.6250 0.3750 0.2500 1.0000\n Cu Cu5 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": "ChangeAtomAction", "problem_id": "52f2d4c6-d611-4d95-9fa9-61214ac2a4eb", "mp_id": "mp-1190360", "action_prompt": "Change the atom at index 14 into Rb in the cif file. The indices of atoms are started from 0.", "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 Ca4Se4O6RbO9\n_chemical_formula_sum \"Ca4 Se4 O15 Rb1\"\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 Rb Rb1 1.0000 0.8450 0.8832 0.1068 1.0000\n O O7 1.0000 0.6550 0.8832 0.6068 1.0000\n O O8 1.0000 0.3980 0.3423 0.9802 1.0000\n O O9 1.0000 0.1020 0.3423 0.4802 1.0000\n O O10 1.0000 0.6020 0.6577 0.0198 1.0000\n O O11 1.0000 0.8980 0.6577 0.5198 1.0000\n O O12 1.0000 0.2897 0.6001 0.6139 1.0000\n O O13 1.0000 0.2103 0.6001 0.1139 1.0000\n O O14 1.0000 0.7103 0.3999 0.3861 1.0000\n O O15 1.0000 0.7897 0.3999 0.8861 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e0474d3b-a3fd-4631-9d95-adaf9fe28ea6", "mp_id": "mp-1190450", "action_prompt": "Change the atom at index 4 into Tc in the cif file. The indices of atoms are started from 0.", "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 Na2Nb2TcSe3O14\n_chemical_formula_sum \"Na2 Nb2 Tc1 Se3 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 Tc Tc1 1.0000 0.5647 0.9658 0.6262 1.0000\n Se Se1 1.0000 0.9658 0.5647 0.6262 1.0000\n Se Se2 1.0000 0.4353 0.0342 0.1262 1.0000\n Se Se3 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 0.4563 0.2062 0.9445 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": "ChangeAtomAction", "problem_id": "24591787-1bd5-4e7c-9648-68c81ab3bb9a", "mp_id": "mp-1190471", "action_prompt": "Change the atom at index 13 into Nb in the cif file. The indices of atoms are started from 0.", "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 Ba2Sn11NbRu6\n_chemical_formula_sum \"Ba2 Sn11 Nb1 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 0.7502 0.2498 0.7500 1.0000\n Sn Sn9 1.0000 0.4863 0.1329 0.2500 1.0000\n Sn Sn10 1.0000 0.1329 0.4863 0.7500 1.0000\n Sn Sn11 1.0000 0.5137 0.8671 0.7500 1.0000\n Nb Nb1 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": "ChangeAtomAction", "problem_id": "4c4a19af-3544-4bd8-88f1-7e4c2d37dbe2", "mp_id": "mp-1190593", "action_prompt": "Change the atom at index 11 into Dy in the cif file. The indices of atoms are started from 0.", "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 Mn8Cl3DyO12\n_chemical_formula_sum \"Mn8 Cl3 Dy1 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 Dy Dy1 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 0.4482 0.4401 0.2743 1.0000\n O O7 1.0000 0.0518 0.5599 0.7743 1.0000\n O O8 1.0000 0.5518 0.9401 0.7257 1.0000\n O O9 1.0000 0.0518 0.9401 0.7743 1.0000\n O O10 1.0000 0.5518 0.5599 0.7257 1.0000\n O O11 1.0000 0.9482 0.4401 0.2257 1.0000\n O O12 1.0000 0.4482 0.0599 0.2743 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5597ef5b-f9d8-482b-aeb4-17f4547b33cc", "mp_id": "mp-1190765", "action_prompt": "Change the atom at index 14 into Am in the cif file. The indices of atoms are started from 0.", "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 Nd6Si4Ni4AmNi7\n_chemical_formula_sum \"Nd6 Si4 Ni11 Am1\"\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 Am Am1 1.0000 0.3307 0.6614 0.3307 1.0000\n Ni Ni5 1.0000 0.0000 0.3307 0.6693 1.0000\n Ni Ni6 1.0000 0.3307 0.6693 0.0000 1.0000\n Ni Ni7 1.0000 0.3307 0.0000 0.6693 1.0000\n Ni Ni8 1.0000 0.6614 0.3307 0.3307 1.0000\n Ni Ni9 1.0000 0.6693 0.6693 0.3386 1.0000\n Ni Ni10 1.0000 0.6693 0.3386 0.6693 1.0000\n Ni Ni11 1.0000 0.3386 0.6693 0.6693 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "064f5b0e-3d93-4f1a-80ac-36ac49b41b17", "mp_id": "mp-1190906", "action_prompt": "Change the atom at index 18 into Hs in the cif file. The indices of atoms are started from 0.", "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 Zn2N4O12HsO3\n_chemical_formula_sum \"Zn2 N4 O15 Hs1\"\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 0.3550 0.0239 0.7484 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 Hs Hs1 1.0000 0.2482 0.7899 0.0385 1.0000\n O O13 1.0000 0.7482 0.2101 0.4615 1.0000\n O O14 1.0000 0.7518 0.2101 0.9615 1.0000\n O O15 1.0000 0.2518 0.7899 0.5385 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "23e3a7be-0cf3-46a4-9886-6cafd02895b4", "mp_id": "mp-1191263", "action_prompt": "Change the atom at index 15 into Lr in the cif file. The indices of atoms are started from 0.", "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 Ce4In8Pd3LrPd8\n_chemical_formula_sum \"Ce4 In8 Pd11 Lr1\"\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 Lr Lr1 1.0000 0.7500 0.6466 0.8801 1.0000\n Pd Pd4 1.0000 0.2500 0.7371 0.7437 1.0000\n Pd Pd5 1.0000 0.2500 0.7629 0.2437 1.0000\n Pd Pd6 1.0000 0.7500 0.2629 0.2563 1.0000\n Pd Pd7 1.0000 0.7500 0.2371 0.7563 1.0000\n Pd Pd8 1.0000 0.2500 0.8952 0.9735 1.0000\n Pd Pd9 1.0000 0.2500 0.6048 0.4735 1.0000\n Pd Pd10 1.0000 0.7500 0.1048 0.0265 1.0000\n Pd Pd11 1.0000 0.7500 0.3952 0.5265 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "08cc4213-da74-4307-a4f6-79e0db8bfc34", "mp_id": "mp-1191575", "action_prompt": "Change the atom at index 20 into Tl in the cif file. The indices of atoms are started from 0.", "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 K4Cr4O12TlO\n_chemical_formula_sum \"K4 Cr4 O13 Tl1\"\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 0.8928 0.8928 0.7981 1.0000\n O O6 1.0000 0.1072 0.1072 0.2019 1.0000\n O O7 1.0000 0.1638 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 Tl Tl1 1.0000 0.7790 0.7790 0.5311 1.0000\n O O13 1.0000 0.2210 0.2210 0.4689 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4e6c7a63-feff-4e75-8070-e102ddcbe833", "mp_id": "mp-1191633", "action_prompt": "Change the atom at index 3 into Ne in the cif file. The indices of atoms are started from 0.", "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 V3NeO8F12\n_chemical_formula_sum \"V3 Ne1 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 Ne Ne1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.3787 0.7768 0.4457 1.0000\n O O2 1.0000 0.8787 0.2232 0.0543 1.0000\n O O3 1.0000 0.6213 0.2232 0.5543 1.0000\n O O4 1.0000 0.1213 0.7768 0.9457 1.0000\n O O5 1.0000 0.6367 0.8450 0.4048 1.0000\n O O6 1.0000 0.1367 0.1550 0.0952 1.0000\n O O7 1.0000 0.3633 0.1550 0.5952 1.0000\n O O8 1.0000 0.8633 0.8450 0.9048 1.0000\n F F1 1.0000 0.9685 0.7573 0.2654 1.0000\n F F2 1.0000 0.4685 0.2427 0.2346 1.0000\n F F3 1.0000 0.0315 0.2427 0.7346 1.0000\n F F4 1.0000 0.5315 0.7573 0.7654 1.0000\n F F5 1.0000 0.3868 0.7120 0.0748 1.0000\n F F6 1.0000 0.8868 0.2880 0.4252 1.0000\n F F7 1.0000 0.6132 0.2880 0.9252 1.0000\n F F8 1.0000 0.1132 0.7120 0.5748 1.0000\n F F9 1.0000 0.6390 0.6215 0.1066 1.0000\n F F10 1.0000 0.1390 0.3785 0.3934 1.0000\n F F11 1.0000 0.3610 0.3785 0.8934 1.0000\n F F12 1.0000 0.8610 0.6215 0.6066 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9814b6a1-faed-445f-8830-4d2b3d3b4944", "mp_id": "mp-1191681", "action_prompt": "Change the atom at index 3 into Ds in the cif file. The indices of atoms are started from 0.", "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 Eu2CoDsCo10P7\n_chemical_formula_sum \"Eu2 Co11 Ds1 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 Ds Ds1 1.0000 0.0000 0.0560 0.4318 1.0000\n Co Co2 1.0000 0.0000 0.5680 0.6241 1.0000\n Co Co3 1.0000 0.0000 0.8814 0.7294 1.0000\n Co Co4 1.0000 0.0000 0.2706 0.1520 1.0000\n Co Co5 1.0000 0.0000 0.8479 0.1186 1.0000\n Co Co6 1.0000 0.5000 0.9495 0.5678 1.0000\n Co Co7 1.0000 0.5000 0.4322 0.3822 1.0000\n Co Co8 1.0000 0.5000 0.6178 0.0502 1.0000\n Co Co9 1.0000 0.5000 0.1323 0.8959 1.0000\n Co Co10 1.0000 0.5000 0.1033 0.2348 1.0000\n Co Co11 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": "ChangeAtomAction", "problem_id": "f5a8e555-e19a-4387-be7d-f7638aec23cb", "mp_id": "mp-1192077", "action_prompt": "Change the atom at index 10 into V in the cif file. The indices of atoms are started from 0.", "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 Ba8C2VC13\n_chemical_formula_sum \"Ba8 C15 V1\"\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 V V1 1.0000 0.7500 0.6274 0.0915 1.0000\n C C3 1.0000 0.7500 0.1274 0.4085 1.0000\n C C4 1.0000 0.2500 0.2105 0.0028 1.0000\n C C5 1.0000 0.2500 0.7105 0.4972 1.0000\n C C6 1.0000 0.7500 0.7895 0.9972 1.0000\n C C7 1.0000 0.7500 0.2895 0.5028 1.0000\n C C8 1.0000 0.1087 0.2076 0.8644 1.0000\n C C9 1.0000 0.3913 0.7076 0.6356 1.0000\n C C10 1.0000 0.6087 0.7924 0.1356 1.0000\n C C11 1.0000 0.8913 0.2924 0.3644 1.0000\n C C12 1.0000 0.8913 0.7924 0.1356 1.0000\n C C13 1.0000 0.6087 0.2924 0.3644 1.0000\n C C14 1.0000 0.3913 0.2076 0.8644 1.0000\n C C15 1.0000 0.1087 0.7076 0.6356 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "033e54ef-cd64-4a9c-b780-5e4181353974", "mp_id": "mp-1192111", "action_prompt": "Change the atom at index 13 into Tl in the cif file. The indices of atoms are started from 0.", "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 Li2Er2W4O5TlO10\n_chemical_formula_sum \"Li2 Er2 W4 O15 Tl1\"\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2471 0.5000 0.7500 1.0000\n Li Li2 1.0000 0.7529 0.5000 0.2500 1.0000\n Er Er1 1.0000 0.6852 0.0000 0.7500 1.0000\n Er Er2 1.0000 0.3148 0.0000 0.2500 1.0000\n W W1 1.0000 0.1768 0.2356 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 Tl Tl1 1.0000 0.6274 0.7296 0.3640 1.0000\n O O6 1.0000 0.3726 0.7296 0.8640 1.0000\n O O7 1.0000 0.6274 0.2704 0.1360 1.0000\n O O8 1.0000 0.0848 0.8500 0.6123 1.0000\n O O9 1.0000 0.9152 0.1500 0.3877 1.0000\n O O10 1.0000 0.0848 0.1500 0.8877 1.0000\n O O11 1.0000 0.9152 0.8500 0.1123 1.0000\n O O12 1.0000 0.8900 0.3502 0.5976 1.0000\n O O13 1.0000 0.1100 0.6498 0.4024 1.0000\n O O14 1.0000 0.8900 0.6498 0.9024 1.0000\n O O15 1.0000 0.1100 0.3502 0.0976 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "de289e04-7c87-402b-b8b4-526f283b6a56", "mp_id": "mp-1192527", "action_prompt": "Change the atom at index 13 into Ra in the cif file. The indices of atoms are started from 0.", "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 Ba8Li4CdRaCd4P12\n_chemical_formula_sum \"Ba8 Li4 Cd5 Ra1 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 Ra Ra1 1.0000 0.6505 0.3495 0.6257 1.0000\n Cd Cd2 1.0000 0.3495 0.6505 0.1257 1.0000\n Cd Cd3 1.0000 0.6505 0.3495 0.8743 1.0000\n Cd Cd4 1.0000 0.7039 0.2961 0.2500 1.0000\n Cd Cd5 1.0000 0.2961 0.7039 0.7500 1.0000\n P P1 1.0000 0.7805 0.2195 0.3815 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": "ChangeAtomAction", "problem_id": "2b5e64d4-8644-4760-bac8-c470af637c68", "mp_id": "mp-1192550", "action_prompt": "Change the atom at index 15 into Sb in the cif file. The indices of atoms are started from 0.", "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 Rb4Ba4P4S3SbS12\n_chemical_formula_sum \"Rb4 Ba4 P4 S15 Sb1\"\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 Sb Sb1 1.0000 0.5055 0.6154 0.7159 1.0000\n S S4 1.0000 0.5055 0.8846 0.2159 1.0000\n S S5 1.0000 0.9945 0.6154 0.7159 1.0000\n S S6 1.0000 0.0055 0.1154 0.7841 1.0000\n S S7 1.0000 0.4945 0.3846 0.2841 1.0000\n S S8 1.0000 0.2500 0.2714 0.5815 1.0000\n S S9 1.0000 0.2500 0.2286 0.0815 1.0000\n S S10 1.0000 0.7500 0.7286 0.4185 1.0000\n S S11 1.0000 0.7500 0.7714 0.9185 1.0000\n S S12 1.0000 0.2500 0.9363 0.5902 1.0000\n S S13 1.0000 0.2500 0.5637 0.0902 1.0000\n S S14 1.0000 0.7500 0.0637 0.4098 1.0000\n S S15 1.0000 0.7500 0.4363 0.9098 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ce42ee59-fe0c-43a5-8de2-2c071334b8ac", "mp_id": "mp-1192556", "action_prompt": "Change the atom at index 1 into Rh in the cif file. The indices of atoms are started from 0.", "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 RbRhIn2Te6O16\n_chemical_formula_sum \"Rb1 Rh1 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 Rh Rh1 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 0.7600 0.0674 0.7699 1.0000\n O O5 1.0000 0.8876 0.9692 0.3961 1.0000\n O O6 1.0000 0.1124 0.0308 0.6039 1.0000\n O O7 1.0000 0.2704 0.6790 0.0171 1.0000\n O O8 1.0000 0.7296 0.3210 0.9829 1.0000\n O O9 1.0000 0.8227 0.7359 0.0770 1.0000\n O O10 1.0000 0.1773 0.2641 0.9230 1.0000\n O O11 1.0000 0.3901 0.4263 0.1742 1.0000\n O O12 1.0000 0.6099 0.5737 0.8258 1.0000\n O O13 1.0000 0.2487 0.3700 0.4073 1.0000\n O O14 1.0000 0.7513 0.6300 0.5927 1.0000\n O O15 1.0000 0.7302 0.3906 0.3452 1.0000\n O O16 1.0000 0.2698 0.6094 0.6548 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6e52f579-7cb8-45e9-893f-f1162ac9ed8a", "mp_id": "mp-1192588", "action_prompt": "Change the atom at index 1 into Cf in the cif file. The indices of atoms are started from 0.", "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 PCfP2W4O20\n_chemical_formula_sum \"P3 Cf1 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 Cf Cf1 1.0000 0.2500 0.0278 0.8442 1.0000\n P P2 1.0000 0.7500 0.5278 0.6558 1.0000\n P P3 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 0.7500 0.1720 0.4383 1.0000\n W W4 1.0000 0.2500 0.8280 0.5617 1.0000\n O O1 1.0000 0.7500 0.3291 0.5886 1.0000\n O O2 1.0000 0.2500 0.6709 0.4114 1.0000\n O O3 1.0000 0.7500 0.1709 0.0886 1.0000\n O O4 1.0000 0.2500 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": "ChangeAtomAction", "problem_id": "82b81242-c5a7-4ace-b093-194a428d26b9", "mp_id": "mp-1192755", "action_prompt": "Change the atom at index 10 into Th in the cif file. The indices of atoms are started from 0.", "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 Nd6Ga2Fe2ThSe13\n_chemical_formula_sum \"Nd6 Ga2 Fe2 Th1 Se13\"\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 0.5092 0.9976 0.9952 1.0000\n Fe Fe2 1.0000 0.0092 0.0024 0.0048 1.0000\n Th Th1 1.0000 0.5496 0.4347 0.9141 1.0000\n Se Se1 1.0000 0.5491 0.0869 0.5209 1.0000\n Se Se2 1.0000 0.5499 0.4790 0.5658 1.0000\n Se Se3 1.0000 0.0496 0.5653 0.0859 1.0000\n Se Se4 1.0000 0.0491 0.9131 0.4791 1.0000\n Se Se5 1.0000 0.0499 0.5210 0.4342 1.0000\n Se Se6 1.0000 0.5309 0.6665 0.3337 1.0000\n Se Se7 1.0000 0.0309 0.3335 0.6663 1.0000\n Se Se8 1.0000 0.7433 0.8655 0.7642 1.0000\n Se Se9 1.0000 0.7444 0.2360 0.1011 1.0000\n Se Se10 1.0000 0.7426 0.8997 0.1351 1.0000\n Se Se11 1.0000 0.2433 0.1345 0.2358 1.0000\n Se Se12 1.0000 0.2444 0.7640 0.8989 1.0000\n Se Se13 1.0000 0.2426 0.1003 0.8649 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f09a6f95-4c07-4223-a83b-8a617485604c", "mp_id": "mp-1192984", "action_prompt": "Change the atom at index 14 into Tc in the cif file. The indices of atoms are started from 0.", "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 Al5Re9TcRe14\n_chemical_formula_sum \"Al5 Re23 Tc1\"\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 0.7182 0.3196 0.3196 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 Tc Tc1 1.0000 0.6015 0.6015 0.2818 1.0000\n Re Re10 1.0000 0.2818 0.6015 0.6015 1.0000\n Re Re11 1.0000 0.6015 0.2818 0.6015 1.0000\n Re Re12 1.0000 0.3749 0.1916 0.0000 1.0000\n Re Re13 1.0000 0.1833 0.8084 0.8084 1.0000\n Re Re14 1.0000 0.3749 0.0000 0.1916 1.0000\n Re Re15 1.0000 0.1916 0.3749 0.0000 1.0000\n Re Re16 1.0000 0.0000 0.3749 0.1916 1.0000\n Re Re17 1.0000 0.8084 0.1833 0.8084 1.0000\n Re Re18 1.0000 0.8084 0.8084 0.1833 1.0000\n Re Re19 1.0000 0.0000 0.1916 0.3749 1.0000\n Re Re20 1.0000 0.1916 0.0000 0.3749 1.0000\n Re Re21 1.0000 0.6251 0.6251 0.8167 1.0000\n Re Re22 1.0000 0.8167 0.6251 0.6251 1.0000\n Re Re23 1.0000 0.6251 0.8167 0.6251 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "41135c43-6f20-4ece-bf19-8dcbf7647395", "mp_id": "mp-1193276", "action_prompt": "Change the atom at index 1 into Ti in the cif file. The indices of atoms are started from 0.", "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 0.9133 0.7352 0.5388 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": "ChangeAtomAction", "problem_id": "52680fb6-87ef-46c7-afce-94956eec098c", "mp_id": "mp-1193461", "action_prompt": "Change the atom at index 20 into Er in the cif file. The indices of atoms are started from 0.", "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 Cd2C8S4N6ErNO8\n_chemical_formula_sum \"Cd2 C8 S4 N7 Er1 O8\"\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.8831 0.5000 0.5000 1.0000\n Cd Cd2 1.0000 0.1169 0.0000 0.0000 1.0000\n C C1 1.0000 0.3479 0.3492 0.6408 1.0000\n C C2 1.0000 0.3479 0.6508 0.3592 1.0000\n C C3 1.0000 0.6521 0.8492 0.8592 1.0000\n C C4 1.0000 0.6521 0.1508 0.1408 1.0000\n C C5 1.0000 0.8884 0.8256 0.6298 1.0000\n C C6 1.0000 0.8884 0.1744 0.3702 1.0000\n C C7 1.0000 0.1116 0.3256 0.8702 1.0000\n C C8 1.0000 0.1116 0.6744 0.1298 1.0000\n S S1 1.0000 0.3944 0.3175 0.5498 1.0000\n S S2 1.0000 0.3944 0.6825 0.4502 1.0000\n S S3 1.0000 0.6056 0.8175 0.9502 1.0000\n S S4 1.0000 0.6056 0.1825 0.0498 1.0000\n N N1 1.0000 0.4093 0.4440 0.6950 1.0000\n N N2 1.0000 0.4093 0.5560 0.3050 1.0000\n N N3 1.0000 0.5907 0.9440 0.8050 1.0000\n N N4 1.0000 0.5907 0.0560 0.1950 1.0000\n N N5 1.0000 0.2119 0.2882 0.6993 1.0000\n N N6 1.0000 0.2119 0.7118 0.3007 1.0000\n Er Er1 1.0000 0.7881 0.7882 0.8007 1.0000\n N N7 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": "ChangeAtomAction", "problem_id": "7d4e5d86-40be-4ddf-a3ca-29d47360e543", "mp_id": "mp-1193658", "action_prompt": "Change the atom at index 10 into Sr in the cif file. The indices of atoms are started from 0.", "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 Y10SrYTe12N4\n_chemical_formula_sum \"Y11 Sr1 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 Sr Sr1 1.0000 0.2907 0.2340 0.6527 1.0000\n Y Y11 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 0.7666 0.4919 0.1883 1.0000\n Te Te7 1.0000 0.7334 0.4919 0.6883 1.0000\n Te Te8 1.0000 0.2334 0.5081 0.8117 1.0000\n Te Te9 1.0000 0.3064 0.9539 0.4819 1.0000\n Te Te10 1.0000 0.8064 0.0461 0.0181 1.0000\n Te Te11 1.0000 0.6936 0.0461 0.5181 1.0000\n Te Te12 1.0000 0.1936 0.9539 0.9819 1.0000\n N N1 1.0000 0.5348 0.6731 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": "ChangeAtomAction", "problem_id": "0f20c932-964d-4ddc-9acc-f2d2f9f65845", "mp_id": "mp-1193669", "action_prompt": "Change the atom at index 13 into Cd in the cif file. The indices of atoms are started from 0.", "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 Hf13CdHf4Re8As2\n_chemical_formula_sum \"Hf17 Cd1 Re8 As2\"\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.8085 0.6170 0.5498 1.0000\n Hf Hf2 1.0000 0.8085 0.1915 0.5498 1.0000\n Hf Hf3 1.0000 0.3830 0.1915 0.5498 1.0000\n Hf Hf4 1.0000 0.1915 0.3830 0.4502 1.0000\n Hf Hf5 1.0000 0.1915 0.8085 0.4502 1.0000\n Hf Hf6 1.0000 0.6170 0.8085 0.4502 1.0000\n Hf Hf7 1.0000 0.1915 0.3830 0.0498 1.0000\n Hf Hf8 1.0000 0.1915 0.8085 0.0498 1.0000\n Hf Hf9 1.0000 0.6170 0.8085 0.0498 1.0000\n Hf Hf10 1.0000 0.8085 0.6170 0.9502 1.0000\n Hf Hf11 1.0000 0.8085 0.1915 0.9502 1.0000\n Hf Hf12 1.0000 0.3830 0.1915 0.9502 1.0000\n Hf Hf13 1.0000 0.4557 0.9115 0.7500 1.0000\n Cd Cd1 1.0000 0.4557 0.5443 0.7500 1.0000\n Hf Hf14 1.0000 0.0885 0.5443 0.7500 1.0000\n Hf Hf15 1.0000 0.5443 0.0885 0.2500 1.0000\n Hf Hf16 1.0000 0.5443 0.4557 0.2500 1.0000\n Hf Hf17 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": "ChangeAtomAction", "problem_id": "15c81e60-1121-4c6e-b200-6297ce926042", "mp_id": "mp-1193753", "action_prompt": "Change the atom at index 0 into Hg in the cif file. The indices of atoms are started from 0.", "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 HgHf3N4F20\n_chemical_formula_sum \"Hg1 Hf3 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 Hg Hg1 1.0000 0.7556 0.7556 0.2468 1.0000\n Hf Hf1 1.0000 0.7444 0.7444 0.7468 1.0000\n Hf Hf2 1.0000 0.2444 0.2444 0.7532 1.0000\n Hf Hf3 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 0.7275 0.2725 0.5000 1.0000\n N N4 1.0000 0.7725 0.2275 0.0000 1.0000\n F F1 1.0000 0.5030 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": "ChangeAtomAction", "problem_id": "fbc616a6-d0b6-4bc6-bffb-a4c5b5ac4ebf", "mp_id": "mp-1194315", "action_prompt": "Change the atom at index 10 into Tb in the cif file. The indices of atoms are started from 0.", "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 Ni10TbNi3P14\n_chemical_formula_sum \"Ni13 Tb1 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 Tb Tb1 1.0000 0.6482 0.2354 0.8792 1.0000\n Ni Ni11 1.0000 0.2354 0.6482 0.8792 1.0000\n Ni Ni12 1.0000 0.9505 0.9505 0.8975 1.0000\n Ni Ni13 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 0.4526 0.1614 0.5679 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": "ChangeAtomAction", "problem_id": "1a9868f6-fcd8-4572-be98-bb5a08c18502", "mp_id": "mp-1194467", "action_prompt": "Change the atom at index 26 into Cl in the cif file. The indices of atoms are started from 0.", "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 Hf20Si2Mo4ClMo\n_chemical_formula_sum \"Hf20 Si2 Mo5 Cl1\"\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 0.4003 0.2002 0.9553 1.0000\n Hf Hf10 1.0000 0.2002 0.7998 0.0447 1.0000\n Hf Hf11 1.0000 0.2002 0.4003 0.0447 1.0000\n Hf Hf12 1.0000 0.5997 0.7998 0.0447 1.0000\n Hf Hf13 1.0000 0.5381 0.4619 0.2500 1.0000\n Hf Hf14 1.0000 0.5381 0.0762 0.2500 1.0000\n Hf Hf15 1.0000 0.9238 0.4619 0.2500 1.0000\n Hf Hf16 1.0000 0.4619 0.5381 0.7500 1.0000\n Hf Hf17 1.0000 0.4619 0.9238 0.7500 1.0000\n Hf Hf18 1.0000 0.0762 0.5381 0.7500 1.0000\n Hf Hf19 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf20 1.0000 0.0000 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 Cl Cl1 1.0000 0.1157 0.2313 0.7500 1.0000\n Mo Mo5 1.0000 0.7687 0.8843 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5064f5ad-6ee0-4a93-8d2d-0c922e31ac4d", "mp_id": "mp-1194648", "action_prompt": "Change the atom at index 15 into Rn in the cif file. The indices of atoms are started from 0.", "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 Si2H13RnH10C12N8O16\n_chemical_formula_sum \"Si2 H23 Rn1 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 Rn Rn1 1.0000 0.6634 0.0971 0.0388 1.0000\n H H14 1.0000 0.2182 0.4430 0.8628 1.0000\n H H15 1.0000 0.7818 0.5570 0.1372 1.0000\n H H16 1.0000 0.2838 0.5226 0.9749 1.0000\n H H17 1.0000 0.7162 0.4774 0.0251 1.0000\n H H18 1.0000 0.4323 0.4938 0.8637 1.0000\n H H19 1.0000 0.5677 0.5062 0.1363 1.0000\n H H20 1.0000 0.7070 0.2549 0.6637 1.0000\n H H21 1.0000 0.2930 0.7451 0.3363 1.0000\n H H22 1.0000 0.6904 0.8105 0.5825 1.0000\n H H23 1.0000 0.3096 0.1895 0.4175 1.0000\n C C1 1.0000 0.4502 0.7456 0.5458 1.0000\n C C2 1.0000 0.5498 0.2544 0.4542 1.0000\n C C3 1.0000 0.8217 0.0429 0.7593 1.0000\n C C4 1.0000 0.1783 0.9571 0.2407 1.0000\n C C5 1.0000 0.2274 0.7678 0.6834 1.0000\n C C6 1.0000 0.7726 0.2322 0.3166 1.0000\n C C7 1.0000 0.9759 0.8205 0.8744 1.0000\n C C8 1.0000 0.0241 0.1795 0.1256 1.0000\n C C9 1.0000 0.2945 0.5325 0.8890 1.0000\n C C10 1.0000 0.7055 0.4675 0.1110 1.0000\n C C11 1.0000 0.3461 0.9109 0.8753 1.0000\n C C12 1.0000 0.6539 0.0891 0.1247 1.0000\n N N1 1.0000 0.7656 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": "ChangeAtomAction", "problem_id": "f058cd6a-087f-4405-8859-57d9f838f10e", "mp_id": "mp-1194808", "action_prompt": "Change the atom at index 4 into P in the cif file. The indices of atoms are started from 0.", "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 K2Gd2PB7H32\n_chemical_formula_sum \"K2 Gd2 P1 B7 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 P P1 1.0000 0.8862 0.7272 0.8110 1.0000\n B B1 1.0000 0.1138 0.2272 0.6890 1.0000\n B B2 1.0000 0.1138 0.2728 0.1890 1.0000\n B B3 1.0000 0.8862 0.7728 0.3110 1.0000\n B B4 1.0000 0.6722 0.3793 0.4016 1.0000\n B B5 1.0000 0.3278 0.8793 0.0984 1.0000\n B B6 1.0000 0.3278 0.6207 0.5984 1.0000\n B B7 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 0.9933 0.6751 0.2721 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": "ChangeAtomAction", "problem_id": "7a8d5ff8-fddf-441c-b1b4-cd3e0681ae8b", "mp_id": "mp-1194897", "action_prompt": "Change the atom at index 17 into Be in the cif file. The indices of atoms are started from 0.", "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 Na8Lu4C5BeC2O24F4\n_chemical_formula_sum \"Na8 Lu4 C7 Be1 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 Be Be1 1.0000 0.2908 0.1239 0.9184 1.0000\n C C6 1.0000 0.1239 0.2908 0.4184 1.0000\n C C7 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 0.6088 0.0069 0.1770 1.0000\n O O17 1.0000 0.9285 0.7668 0.4959 1.0000\n O O18 1.0000 0.2332 0.0715 0.0041 1.0000\n O O19 1.0000 0.0715 0.2332 0.5041 1.0000\n O O20 1.0000 0.7668 0.9285 0.9959 1.0000\n O O21 1.0000 0.7031 0.7581 0.5717 1.0000\n O O22 1.0000 0.2419 0.2969 0.9283 1.0000\n O O23 1.0000 0.2969 0.2419 0.4283 1.0000\n O O24 1.0000 0.7581 0.7031 0.0717 1.0000\n F F1 1.0000 0.1846 0.6990 0.8183 1.0000\n F F2 1.0000 0.3010 0.8154 0.6817 1.0000\n F F3 1.0000 0.8154 0.3010 0.1817 1.0000\n F F4 1.0000 0.6990 0.1846 0.3183 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "39f1ff0e-d0ce-4f11-9f48-3e69978a9774", "mp_id": "mp-1194954", "action_prompt": "Change the atom at index 41 into F in the cif file. The indices of atoms are started from 0.", "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 Na4Nb8H28OFO34\n_chemical_formula_sum \"Na4 Nb8 H28 O35 F1\"\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2509 0.4680 0.3408 1.0000\n Na Na2 1.0000 0.7509 0.5320 0.1592 1.0000\n Na Na3 1.0000 0.7491 0.5320 0.6592 1.0000\n Na Na4 1.0000 0.2491 0.4680 0.8408 1.0000\n Nb Nb1 1.0000 0.2800 0.8327 0.4052 1.0000\n Nb Nb2 1.0000 0.7800 0.1673 0.0947 1.0000\n Nb Nb3 1.0000 0.7200 0.1673 0.5948 1.0000\n Nb Nb4 1.0000 0.2200 0.8327 0.9052 1.0000\n Nb Nb5 1.0000 0.1819 0.9998 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 F F1 1.0000 0.7531 0.1755 0.9397 1.0000\n O O2 1.0000 0.7469 0.1755 0.4397 1.0000\n O O3 1.0000 0.2469 0.8245 0.0603 1.0000\n O O4 1.0000 0.0257 0.1712 0.6180 1.0000\n O O5 1.0000 0.5257 0.8288 0.8820 1.0000\n O O6 1.0000 0.9743 0.8288 0.3820 1.0000\n O O7 1.0000 0.4743 0.1712 0.1180 1.0000\n O O8 1.0000 0.1916 0.9267 0.7498 1.0000\n O O9 1.0000 0.6916 0.0733 0.7502 1.0000\n O O10 1.0000 0.8084 0.0733 0.2502 1.0000\n O O11 1.0000 0.3084 0.9267 0.2498 1.0000\n O O12 1.0000 0.4387 0.0829 0.5853 1.0000\n O O13 1.0000 0.9387 0.9171 0.9147 1.0000\n O O14 1.0000 0.5613 0.9171 0.4147 1.0000\n O O15 1.0000 0.0613 0.0829 0.0853 1.0000\n O O16 1.0000 0.3584 0.6652 0.3967 1.0000\n O O17 1.0000 0.8584 0.3348 0.1033 1.0000\n O O18 1.0000 0.6416 0.3348 0.6033 1.0000\n O O19 1.0000 0.1416 0.6652 0.8967 1.0000\n O O20 1.0000 0.8627 0.9501 0.5707 1.0000\n O O21 1.0000 0.3627 0.0499 0.9293 1.0000\n O O22 1.0000 0.1373 0.0499 0.4293 1.0000\n O O23 1.0000 0.6373 0.9501 0.0707 1.0000\n O O24 1.0000 0.3821 0.2492 0.3205 1.0000\n O O25 1.0000 0.8821 0.7508 0.1795 1.0000\n O O26 1.0000 0.6179 0.7508 0.6795 1.0000\n O O27 1.0000 0.1179 0.2492 0.8205 1.0000\n O O28 1.0000 0.2398 0.3994 0.5334 1.0000\n O O29 1.0000 0.7398 0.6006 0.9666 1.0000\n O O30 1.0000 0.7602 0.6006 0.4666 1.0000\n O O31 1.0000 0.2602 0.3994 0.0334 1.0000\n O O32 1.0000 0.3819 0.5610 0.1676 1.0000\n O O33 1.0000 0.8819 0.4390 0.3324 1.0000\n O O34 1.0000 0.6181 0.4390 0.8324 1.0000\n O O35 1.0000 0.1181 0.5610 0.6676 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "858df63c-4389-4a61-aa22-da7865e8fbaa", "mp_id": "mp-1195087", "action_prompt": "Change the atom at index 16 into Db in the cif file. The indices of atoms are started from 0.", "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 Tl16DbPb3Se12\n_chemical_formula_sum \"Tl16 Db1 Pb3 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 Db Db1 1.0000 0.0000 0.5000 0.2113 1.0000\n Pb Pb1 1.0000 0.0000 0.5000 0.7113 1.0000\n Pb Pb2 1.0000 0.5000 0.0000 0.7887 1.0000\n Pb Pb3 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": "ChangeAtomAction", "problem_id": "b978bea5-8f14-4529-86db-995785ad79dd", "mp_id": "mp-1195106", "action_prompt": "Change the atom at index 21 into Rh in the cif file. The indices of atoms are started from 0.", "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 H21RhH10C20\n_chemical_formula_sum \"H31 Rh1 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 Rh Rh1 1.0000 0.7192 0.7667 0.0670 1.0000\n H H22 1.0000 0.2192 0.7333 0.4330 1.0000\n H H23 1.0000 0.2808 0.2334 0.0670 1.0000\n H H24 1.0000 0.8431 0.6310 0.4350 1.0000\n H H25 1.0000 0.3431 0.8690 0.0650 1.0000\n H H26 1.0000 0.1569 0.3690 0.4350 1.0000\n H H27 1.0000 0.6569 0.1310 0.0650 1.0000\n H H28 1.0000 0.6310 0.1569 0.5650 1.0000\n H H29 1.0000 0.8690 0.6569 0.9350 1.0000\n H H30 1.0000 0.3690 0.8431 0.5650 1.0000\n H H31 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 0.7896 0.1503 0.9996 1.0000\n C C13 1.0000 0.6503 0.2896 0.4996 1.0000\n C C14 1.0000 0.8497 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": "ChangeAtomAction", "problem_id": "5624447c-9c97-4d5b-bfdd-3befe47a03b0", "mp_id": "mp-1195319", "action_prompt": "Change the atom at index 33 into No in the cif file. The indices of atoms are started from 0.", "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 H24C9NoC2S4N8O8\n_chemical_formula_sum \"H24 C11 No1 S4 N8 O8\"\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3853 0.6257 0.0685 1.0000\n H H2 1.0000 0.3853 0.8743 0.5685 1.0000\n H H3 1.0000 0.6147 0.3743 0.9315 1.0000\n H H4 1.0000 0.6147 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 No No1 1.0000 0.2486 0.6930 0.6389 1.0000\n C C10 1.0000 0.7514 0.1930 0.8611 1.0000\n C C11 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": "ChangeAtomAction", "problem_id": "251a1225-d1d1-43ac-90c7-d0e30f71c75f", "mp_id": "mp-1195337", "action_prompt": "Change the atom at index 5 into N in the cif file. The indices of atoms are started from 0.", "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 Ir4SeNSe10Br36\n_chemical_formula_sum \"Ir4 Se11 N1 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 N N1 1.0000 0.2409 0.3729 0.1231 1.0000\n Se Se2 1.0000 0.7409 0.1271 0.3769 1.0000\n Se Se3 1.0000 0.7591 0.6271 0.8769 1.0000\n Se Se4 1.0000 0.1957 0.5917 0.5864 1.0000\n Se Se5 1.0000 0.3043 0.0917 0.0864 1.0000\n Se Se6 1.0000 0.8043 0.4083 0.4136 1.0000\n Se Se7 1.0000 0.6957 0.9083 0.9136 1.0000\n Se Se8 1.0000 0.0113 0.7864 0.4569 1.0000\n Se Se9 1.0000 0.4887 0.2864 0.9569 1.0000\n Se Se10 1.0000 0.9887 0.2136 0.5431 1.0000\n Se Se11 1.0000 0.5113 0.7136 0.0431 1.0000\n Br Br1 1.0000 0.4990 0.7561 0.5294 1.0000\n Br Br2 1.0000 0.0010 0.2561 0.0294 1.0000\n Br Br3 1.0000 0.5010 0.2439 0.4706 1.0000\n Br Br4 1.0000 0.9990 0.7439 0.9706 1.0000\n Br Br5 1.0000 0.2733 0.5933 0.3764 1.0000\n Br Br6 1.0000 0.2267 0.0933 0.8764 1.0000\n Br Br7 1.0000 0.7267 0.4067 0.6236 1.0000\n Br Br8 1.0000 0.7733 0.9067 0.1236 1.0000\n Br Br9 1.0000 0.2634 0.8867 0.3662 1.0000\n Br Br10 1.0000 0.2366 0.3867 0.8662 1.0000\n Br Br11 1.0000 0.7366 0.1133 0.6338 1.0000\n Br Br12 1.0000 0.7634 0.6133 0.1338 1.0000\n Br Br13 1.0000 0.0327 0.9374 0.6555 1.0000\n Br Br14 1.0000 0.4673 0.4374 0.1555 1.0000\n Br Br15 1.0000 0.9673 0.0626 0.3445 1.0000\n Br Br16 1.0000 0.5327 0.5626 0.8445 1.0000\n Br Br17 1.0000 0.3534 0.0403 0.5753 1.0000\n Br Br18 1.0000 0.1466 0.5403 0.0753 1.0000\n Br Br19 1.0000 0.6466 0.9597 0.4247 1.0000\n Br Br20 1.0000 0.8534 0.4597 0.9247 1.0000\n Br Br21 1.0000 0.1496 0.6505 0.7448 1.0000\n Br Br22 1.0000 0.3504 0.1505 0.2448 1.0000\n Br Br23 1.0000 0.8504 0.3495 0.2552 1.0000\n Br Br24 1.0000 0.6496 0.8495 0.7552 1.0000\n Br Br25 1.0000 0.3987 0.4930 0.6126 1.0000\n Br Br26 1.0000 0.1013 0.9930 0.1126 1.0000\n Br Br27 1.0000 0.6013 0.5070 0.3874 1.0000\n Br Br28 1.0000 0.8987 0.0070 0.8874 1.0000\n Br Br29 1.0000 0.8699 0.6726 0.5518 1.0000\n Br Br30 1.0000 0.6301 0.1726 0.0518 1.0000\n Br Br31 1.0000 0.1301 0.3274 0.4482 1.0000\n Br Br32 1.0000 0.3699 0.8274 0.9482 1.0000\n Br Br33 1.0000 0.9393 0.7125 0.3104 1.0000\n Br Br34 1.0000 0.5607 0.2125 0.8104 1.0000\n Br Br35 1.0000 0.0607 0.2875 0.6896 1.0000\n Br Br36 1.0000 0.4393 0.7875 0.1896 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0c8e0710-ecc1-45ee-be13-297858fc1cdf", "mp_id": "mp-1195540", "action_prompt": "Change the atom at index 9 into Bh in the cif file. The indices of atoms are started from 0.", "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 Dy6Al3BhAl20Ru8\n_chemical_formula_sum \"Dy6 Al23 Bh1 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 Bh Bh1 1.0000 0.4389 0.5611 0.7500 1.0000\n Al Al4 1.0000 0.4389 0.8779 0.7500 1.0000\n Al Al5 1.0000 0.1221 0.5611 0.7500 1.0000\n Al Al6 1.0000 0.3247 0.1624 0.4232 1.0000\n Al Al7 1.0000 0.8376 0.1624 0.4232 1.0000\n Al Al8 1.0000 0.8376 0.6753 0.4232 1.0000\n Al Al9 1.0000 0.6753 0.8376 0.5768 1.0000\n Al Al10 1.0000 0.1624 0.8376 0.5768 1.0000\n Al Al11 1.0000 0.1624 0.3247 0.5769 1.0000\n Al Al12 1.0000 0.6753 0.8376 0.9232 1.0000\n Al Al13 1.0000 0.1624 0.8376 0.9232 1.0000\n Al Al14 1.0000 0.1624 0.3247 0.9232 1.0000\n Al Al15 1.0000 0.3247 0.1624 0.0768 1.0000\n Al Al16 1.0000 0.8376 0.1624 0.0768 1.0000\n Al Al17 1.0000 0.8376 0.6753 0.0768 1.0000\n Al Al18 1.0000 0.6667 0.3333 0.5091 1.0000\n Al Al19 1.0000 0.3333 0.6667 0.4909 1.0000\n Al Al20 1.0000 0.3333 0.6667 0.0091 1.0000\n Al Al21 1.0000 0.6667 0.3333 0.9909 1.0000\n Al Al22 1.0000 1.0000 1.0000 0.2500 1.0000\n Al Al23 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": "ChangeAtomAction", "problem_id": "53a9be11-b9e4-42a2-a40a-bbdbf4a84d19", "mp_id": "mp-1195827", "action_prompt": "Change the atom at index 30 into Rf in the cif file. The indices of atoms are started from 0.", "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 Sr4Li4Al4F18RfF5\n_chemical_formula_sum \"Sr4 Li4 Al4 F23 Rf1\"\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 0.0543 0.0786 0.1508 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 Rf Rf1 1.0000 0.0629 0.0533 0.6480 1.0000\n F F19 1.0000 0.9371 0.5533 0.8520 1.0000\n F F20 1.0000 0.6031 0.9381 0.1501 1.0000\n F F21 1.0000 0.3969 0.4381 0.3499 1.0000\n F F22 1.0000 0.3969 0.0619 0.8499 1.0000\n F F23 1.0000 0.6031 0.5619 0.6501 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4703f907-2f03-4b8b-abbe-446c302886c4", "mp_id": "mp-1195929", "action_prompt": "Change the atom at index 12 into Ac in the cif file. The indices of atoms are started from 0.", "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 P6Pb6AcPb3I2O24\n_chemical_formula_sum \"P6 Pb9 Ac1 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 0.3333 0.6667 0.9954 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 Ac Ac1 1.0000 0.2749 0.0179 0.7500 1.0000\n Pb Pb7 1.0000 0.2570 0.2749 0.2500 1.0000\n Pb Pb8 1.0000 0.0179 0.7430 0.2500 1.0000\n Pb Pb9 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": "ChangeAtomAction", "problem_id": "c433aaec-6485-4c30-a559-1811130be594", "mp_id": "mp-1195965", "action_prompt": "Change the atom at index 0 into Fl in the cif file. The indices of atoms are started from 0.", "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 FlAu3Cl16O12\n_chemical_formula_sum \"Fl1 Au3 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 Fl Fl1 1.0000 0.5160 0.2556 0.9918 1.0000\n Au Au1 1.0000 0.0160 0.7444 0.5082 1.0000\n Au Au2 1.0000 0.4840 0.7444 0.0082 1.0000\n Au Au3 1.0000 0.9840 0.2556 0.4918 1.0000\n Cl Cl1 1.0000 0.6166 0.2306 0.1784 1.0000\n Cl Cl2 1.0000 0.1166 0.7694 0.3216 1.0000\n Cl Cl3 1.0000 0.3834 0.7694 0.8216 1.0000\n Cl Cl4 1.0000 0.8834 0.2306 0.6784 1.0000\n Cl Cl5 1.0000 0.3550 0.1260 0.1351 1.0000\n Cl Cl6 1.0000 0.8550 0.8740 0.3649 1.0000\n Cl Cl7 1.0000 0.6450 0.8740 0.8649 1.0000\n Cl Cl8 1.0000 0.1450 0.1260 0.6351 1.0000\n Cl Cl9 1.0000 0.6917 0.3751 0.8766 1.0000\n Cl Cl10 1.0000 0.1917 0.6249 0.6234 1.0000\n Cl Cl11 1.0000 0.3083 0.6249 0.1234 1.0000\n Cl Cl12 1.0000 0.8083 0.3751 0.3766 1.0000\n Cl Cl13 1.0000 0.4222 0.2858 0.8017 1.0000\n Cl Cl14 1.0000 0.9222 0.7142 0.6983 1.0000\n Cl Cl15 1.0000 0.5778 0.7142 0.1983 1.0000\n Cl Cl16 1.0000 0.0778 0.2858 0.3017 1.0000\n O O1 1.0000 0.3912 0.5185 0.3875 1.0000\n O O2 1.0000 0.8912 0.4815 0.1125 1.0000\n O O3 1.0000 0.6088 0.4815 0.6125 1.0000\n O O4 1.0000 0.1088 0.5185 0.8875 1.0000\n O O5 1.0000 0.0935 0.3278 0.9684 1.0000\n O O6 1.0000 0.5935 0.6722 0.5316 1.0000\n O O7 1.0000 0.9065 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": "ChangeAtomAction", "problem_id": "b5cfe2fa-40a8-4c5f-833c-455110ebdadf", "mp_id": "mp-1195967", "action_prompt": "Change the atom at index 17 into Hs in the cif file. The indices of atoms are started from 0.", "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 Sr2U2P4H4O5HsO14\n_chemical_formula_sum \"Sr2 U2 P4 H4 O19 Hs1\"\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 0.6181 0.5509 0.4512 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 Hs Hs1 1.0000 0.5606 0.4814 0.1658 1.0000\n O O6 1.0000 0.2548 0.6561 0.6416 1.0000\n O O7 1.0000 0.7452 0.3439 0.3584 1.0000\n O O8 1.0000 0.0632 0.9123 0.2404 1.0000\n O O9 1.0000 0.9368 0.0877 0.7596 1.0000\n O O10 1.0000 0.2384 0.9976 0.6357 1.0000\n O O11 1.0000 0.7616 0.0024 0.3643 1.0000\n O O12 1.0000 0.2360 0.6477 0.3150 1.0000\n O O13 1.0000 0.7640 0.3523 0.6850 1.0000\n O O14 1.0000 0.8968 0.6744 0.3924 1.0000\n O O15 1.0000 0.1032 0.3256 0.6076 1.0000\n O O16 1.0000 0.9452 0.5885 0.9775 1.0000\n O O17 1.0000 0.0548 0.4115 0.0225 1.0000\n O O18 1.0000 0.7012 0.2277 0.0109 1.0000\n O O19 1.0000 0.2988 0.7723 0.9891 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f06616f3-6733-4c15-94ef-19d3dcdb9176", "mp_id": "mp-1196244", "action_prompt": "Change the atom at index 28 into Ca in the cif file. The indices of atoms are started from 0.", "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 Mn14Zn8Si4As2CaAsO48\n_chemical_formula_sum \"Mn14 Zn8 Si4 As3 Ca1 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 0.3331 0.6662 0.5000 1.0000\n Mn Mn6 1.0000 0.8331 0.6662 0.0000 1.0000\n Mn Mn7 1.0000 0.8467 0.1827 0.3681 1.0000\n Mn Mn8 1.0000 0.3360 0.1827 0.6319 1.0000\n Mn Mn9 1.0000 0.8360 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 Ca Ca1 1.0000 0.3789 0.0000 0.8643 1.0000\n As As3 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": "ChangeAtomAction", "problem_id": "4bc74092-2e51-44bc-9de6-92d6d4b1f1ba", "mp_id": "mp-1196468", "action_prompt": "Change the atom at index 44 into Sn in the cif file. The indices of atoms are started from 0.", "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 Pr4S6O34SnO5\n_chemical_formula_sum \"Pr4 S6 O39 Sn1\"\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 0.5859 0.9273 0.0920 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 Sn Sn1 1.0000 0.7532 0.3603 0.5372 1.0000\n O O35 1.0000 0.6397 0.2468 0.9628 1.0000\n O O36 1.0000 0.6682 0.5265 0.4949 1.0000\n O O37 1.0000 0.4735 0.3318 0.0051 1.0000\n O O38 1.0000 0.3318 0.4735 0.5051 1.0000\n O O39 1.0000 0.5265 0.6682 0.9949 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "14e6193d-896d-4aec-9f5f-b53b2967b64e", "mp_id": "mp-1196513", "action_prompt": "Change the atom at index 36 into Pr in the cif file. The indices of atoms are started from 0.", "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 Sc12Ge24PrRu11\n_chemical_formula_sum \"Sc12 Ge24 Pr1 Ru11\"\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 0.5000 0.1303 0.0955 1.0000\n Ge Ge20 1.0000 0.5000 0.8697 0.9045 1.0000\n Ge Ge21 1.0000 0.0000 0.6327 0.3983 1.0000\n Ge Ge22 1.0000 0.0000 0.3673 0.6017 1.0000\n Ge Ge23 1.0000 0.0000 0.1327 0.1017 1.0000\n Ge Ge24 1.0000 0.0000 0.8673 0.8983 1.0000\n Pr Pr1 1.0000 0.2492 0.5889 0.2382 1.0000\n Ru Ru1 1.0000 0.2492 0.4111 0.7618 1.0000\n Ru Ru2 1.0000 0.7508 0.0889 0.2618 1.0000\n Ru Ru3 1.0000 0.7508 0.9111 0.7382 1.0000\n Ru Ru4 1.0000 0.7508 0.4111 0.7618 1.0000\n Ru Ru5 1.0000 0.7508 0.5889 0.2382 1.0000\n Ru Ru6 1.0000 0.2492 0.9111 0.7382 1.0000\n Ru Ru7 1.0000 0.2492 0.0889 0.2618 1.0000\n Ru Ru8 1.0000 0.2463 0.5000 0.5000 1.0000\n Ru Ru9 1.0000 0.7537 0.0000 0.0000 1.0000\n Ru Ru10 1.0000 0.7537 0.5000 0.5000 1.0000\n Ru Ru11 1.0000 0.2463 0.0000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a97b910e-8ab1-44a9-85a4-bdafe4ec4c55", "mp_id": "mp-1196514", "action_prompt": "Change the atom at index 24 into La in the cif file. The indices of atoms are started from 0.", "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 K8S16LaS7\n_chemical_formula_sum \"K8 S23 La1\"\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8020 0.6382 0.0195 1.0000\n K K2 1.0000 0.3020 0.8618 0.5195 1.0000\n K K3 1.0000 0.1980 0.3618 0.9805 1.0000\n K K4 1.0000 0.6980 0.1382 0.4805 1.0000\n K K5 1.0000 0.7146 0.6149 0.4172 1.0000\n K K6 1.0000 0.2146 0.8851 0.9172 1.0000\n K K7 1.0000 0.2854 0.3851 0.5828 1.0000\n K K8 1.0000 0.7854 0.1149 0.0828 1.0000\n S S1 1.0000 0.7037 0.3742 0.9947 1.0000\n S S2 1.0000 0.2037 0.1258 0.4947 1.0000\n S S3 1.0000 0.2963 0.6258 0.0053 1.0000\n S S4 1.0000 0.7963 0.8742 0.5053 1.0000\n S S5 1.0000 0.6898 0.4174 0.1572 1.0000\n S S6 1.0000 0.1898 0.0826 0.6572 1.0000\n S S7 1.0000 0.3102 0.5826 0.8428 1.0000\n S S8 1.0000 0.8102 0.9174 0.3428 1.0000\n S S9 1.0000 0.8976 0.3259 0.2770 1.0000\n S S10 1.0000 0.3976 0.1741 0.7770 1.0000\n S S11 1.0000 0.1024 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 La La1 1.0000 0.2023 0.5551 0.2764 1.0000\n S S17 1.0000 0.7023 0.9449 0.7764 1.0000\n S S18 1.0000 0.7977 0.4449 0.7236 1.0000\n S S19 1.0000 0.2977 0.0551 0.2236 1.0000\n S S20 1.0000 0.2194 0.6109 0.4388 1.0000\n S S21 1.0000 0.7194 0.8891 0.9388 1.0000\n S S22 1.0000 0.7806 0.3891 0.5612 1.0000\n S S23 1.0000 0.2806 0.1109 0.0612 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fea06711-7477-452b-b685-a74d0f61659b", "mp_id": "mp-1197108", "action_prompt": "Change the atom at index 64 into Co in the cif file. The indices of atoms are started from 0.", "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 K8Cd4B16H36CoH27\n_chemical_formula_sum \"K8 Cd4 B16 H63 Co1\"\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 0.8735 0.5244 0.6706 1.0000\n H H3 1.0000 0.6265 0.0244 0.8294 1.0000\n H H4 1.0000 0.1265 0.4756 0.3294 1.0000\n H H5 1.0000 0.4659 0.8107 0.2204 1.0000\n H H6 1.0000 0.9659 0.6893 0.7204 1.0000\n H H7 1.0000 0.5341 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 Co Co1 1.0000 0.0159 0.1515 0.6397 1.0000\n H H37 1.0000 0.5159 0.3485 0.1397 1.0000\n H H38 1.0000 0.9841 0.8485 0.3603 1.0000\n H H39 1.0000 0.4841 0.6515 0.8603 1.0000\n H H40 1.0000 0.9226 0.1169 0.7656 1.0000\n H H41 1.0000 0.4226 0.3831 0.2656 1.0000\n H H42 1.0000 0.0774 0.8831 0.2344 1.0000\n H H43 1.0000 0.5774 0.6169 0.7344 1.0000\n H H44 1.0000 0.8966 0.2909 0.6995 1.0000\n H H45 1.0000 0.3966 0.2091 0.1995 1.0000\n H H46 1.0000 0.1034 0.7091 0.3005 1.0000\n H H47 1.0000 0.6034 0.7909 0.8005 1.0000\n H H48 1.0000 0.9878 0.9311 0.8727 1.0000\n H H49 1.0000 0.4878 0.5689 0.3727 1.0000\n H H50 1.0000 0.0122 0.0689 0.1273 1.0000\n H H51 1.0000 0.5122 0.4311 0.6273 1.0000\n H H52 1.0000 0.1209 0.8570 0.9979 1.0000\n H H53 1.0000 0.6209 0.6430 0.4979 1.0000\n H H54 1.0000 0.8791 0.1430 0.0021 1.0000\n H H55 1.0000 0.3791 0.3570 0.5021 1.0000\n H H56 1.0000 0.9856 0.7431 0.9002 1.0000\n H H57 1.0000 0.4856 0.7569 0.4002 1.0000\n H H58 1.0000 0.0144 0.2569 0.0998 1.0000\n H H59 1.0000 0.5144 0.2431 0.5998 1.0000\n H H60 1.0000 0.2062 0.8400 0.8703 1.0000\n H H61 1.0000 0.7062 0.6600 0.3703 1.0000\n H H62 1.0000 0.7938 0.1600 0.1297 1.0000\n H H63 1.0000 0.2938 0.3400 0.6297 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0984ff14-3b41-4ce7-904b-e724689f3b6f", "mp_id": "mp-1197227", "action_prompt": "Change the atom at index 3 into Au in the cif file. The indices of atoms are started from 0.", "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 Dy3AuNi18B10\n_chemical_formula_sum \"Dy3 Au1 Ni18 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 Au Au1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni1 1.0000 0.6221 0.6221 0.1270 1.0000\n Ni Ni2 1.0000 0.3779 0.3779 0.8730 1.0000\n Ni Ni3 1.0000 0.1629 0.1629 0.2968 1.0000\n Ni Ni4 1.0000 0.8371 0.8371 0.7032 1.0000\n Ni Ni5 1.0000 0.1821 0.1821 0.7288 1.0000\n Ni Ni6 1.0000 0.8179 0.8179 0.2712 1.0000\n Ni Ni7 1.0000 0.4826 0.9549 0.3021 1.0000\n Ni Ni8 1.0000 0.9549 0.4826 0.3021 1.0000\n Ni Ni9 1.0000 0.5174 0.0451 0.6979 1.0000\n Ni Ni10 1.0000 0.0451 0.5174 0.6979 1.0000\n Ni Ni11 1.0000 0.1221 0.6228 0.0738 1.0000\n Ni Ni12 1.0000 0.6228 0.1221 0.0738 1.0000\n Ni Ni13 1.0000 0.8779 0.3772 0.9262 1.0000\n Ni Ni14 1.0000 0.3772 0.8779 0.9262 1.0000\n Ni Ni15 1.0000 0.7707 0.2889 0.3012 1.0000\n Ni Ni16 1.0000 0.2889 0.7707 0.3012 1.0000\n Ni Ni17 1.0000 0.2293 0.7111 0.6988 1.0000\n Ni Ni18 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": "ChangeAtomAction", "problem_id": "539245bb-a9e5-4cb1-a13c-9b4b156ba07f", "mp_id": "mp-1197238", "action_prompt": "Change the atom at index 12 into Pa in the cif file. The indices of atoms are started from 0.", "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 Pr4C8PaCl3O28\n_chemical_formula_sum \"Pr4 C8 Pa1 Cl3 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 0.5842 0.7946 0.5567 1.0000\n C C6 1.0000 0.9158 0.7946 0.0567 1.0000\n C C7 1.0000 0.4158 0.2054 0.4433 1.0000\n C C8 1.0000 0.0842 0.2054 0.9433 1.0000\n Pa Pa1 1.0000 0.8019 0.1784 0.1569 1.0000\n Cl Cl1 1.0000 0.6981 0.1784 0.6569 1.0000\n Cl Cl2 1.0000 0.1981 0.8216 0.8431 1.0000\n Cl Cl3 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": "ChangeAtomAction", "problem_id": "da353ee9-faac-4588-9667-1c838c6cbec4", "mp_id": "mp-1197636", "action_prompt": "Change the atom at index 3 into Cn in the cif file. The indices of atoms are started from 0.", "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 B3CnB2P2H14N2O19\n_chemical_formula_sum \"B5 Cn1 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 Cn Cn1 1.0000 0.1923 0.2989 0.5245 1.0000\n B B4 1.0000 0.7932 0.9352 0.3556 1.0000\n B B5 1.0000 0.2068 0.0648 0.6444 1.0000\n P P1 1.0000 0.6462 0.6819 0.1250 1.0000\n P P2 1.0000 0.3538 0.3181 0.8750 1.0000\n H H1 1.0000 0.2025 0.2513 0.1255 1.0000\n H H2 1.0000 0.7975 0.7487 0.8745 1.0000\n H H3 1.0000 0.1912 0.4787 0.4062 1.0000\n H H4 1.0000 0.8088 0.5213 0.5938 1.0000\n H H5 1.0000 0.9127 0.3674 0.1820 1.0000\n H H6 1.0000 0.0873 0.6326 0.8180 1.0000\n H H7 1.0000 0.4341 0.8914 0.5792 1.0000\n H H8 1.0000 0.5659 0.1086 0.4208 1.0000\n H H9 1.0000 0.9474 0.1985 0.2502 1.0000\n H H10 1.0000 0.0526 0.8015 0.7498 1.0000\n H H11 1.0000 0.1914 0.3106 0.2680 1.0000\n H H12 1.0000 0.8086 0.6894 0.7320 1.0000\n H H13 1.0000 0.6893 0.4984 0.0224 1.0000\n H H14 1.0000 0.3107 0.5016 0.9776 1.0000\n N N1 1.0000 0.0662 0.2813 0.2063 1.0000\n N N2 1.0000 0.9338 0.7187 0.7937 1.0000\n O O1 1.0000 0.4185 0.7081 0.2393 1.0000\n O O2 1.0000 0.5815 0.2919 0.7607 1.0000\n O O3 1.0000 0.6307 0.5136 0.1086 1.0000\n O O4 1.0000 0.3693 0.4864 0.8914 1.0000\n O O5 1.0000 0.9638 0.6733 0.1648 1.0000\n O O6 1.0000 0.0362 0.3267 0.8352 1.0000\n O O7 1.0000 0.5982 0.7714 0.0058 1.0000\n O O8 1.0000 0.4018 0.2286 0.9942 1.0000\n O O9 1.0000 0.9857 0.8819 0.2645 1.0000\n O O10 1.0000 0.0143 0.1181 0.7355 1.0000\n O O11 1.0000 0.0054 0.6464 0.3844 1.0000\n O O12 1.0000 0.9946 0.3536 0.6156 1.0000\n O O13 1.0000 0.2802 0.3765 0.4142 1.0000\n O O14 1.0000 0.7198 0.6235 0.5858 1.0000\n O O15 1.0000 0.2956 0.9210 0.6516 1.0000\n O O16 1.0000 0.7044 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": "ChangeAtomAction", "problem_id": "7355064d-234f-4258-899e-d0c378a81389", "mp_id": "mp-1197877", "action_prompt": "Change the atom at index 11 into Er in the cif file. The indices of atoms are started from 0.", "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 La11ErLa8Rh16\n_chemical_formula_sum \"La19 Er1 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 Er Er1 1.0000 0.0039 0.8180 0.0905 1.0000\n La La12 1.0000 0.5039 0.6820 0.0905 1.0000\n La La13 1.0000 0.0039 0.8180 0.4095 1.0000\n La La14 1.0000 0.4961 0.3180 0.5905 1.0000\n La La15 1.0000 0.9961 0.1820 0.9095 1.0000\n La La16 1.0000 0.1856 0.4756 0.7500 1.0000\n La La17 1.0000 0.6856 0.0244 0.7500 1.0000\n La La18 1.0000 0.8144 0.5244 0.2500 1.0000\n La La19 1.0000 0.3144 0.9756 0.2500 1.0000\n Rh Rh1 1.0000 0.3125 0.0292 0.0412 1.0000\n Rh Rh2 1.0000 0.8125 0.4708 0.4588 1.0000\n Rh Rh3 1.0000 0.6875 0.9708 0.5412 1.0000\n Rh Rh4 1.0000 0.1875 0.5292 0.9588 1.0000\n Rh Rh5 1.0000 0.6875 0.9708 0.9588 1.0000\n Rh Rh6 1.0000 0.1875 0.5292 0.5412 1.0000\n Rh Rh7 1.0000 0.3125 0.0292 0.4588 1.0000\n Rh Rh8 1.0000 0.8125 0.4708 0.0412 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": "ChangeAtomAction", "problem_id": "cb0a1a5d-6c39-4548-92fc-a7cc1e5de723", "mp_id": "mp-1198057", "action_prompt": "Change the atom at index 11 into Bk in the cif file. The indices of atoms are started from 0.", "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 Nb4Bi7BkO20F4\n_chemical_formula_sum \"Nb4 Bi7 Bk1 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 Bk Bk1 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 0.2373 0.2086 0.7529 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": "ChangeAtomAction", "problem_id": "4334289f-4b0a-4a18-99c7-b8ef52d9c374", "mp_id": "mp-1198140", "action_prompt": "Change the atom at index 43 into Be in the cif file. The indices of atoms are started from 0.", "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 V8Cd2Se6O27BeO8\n_chemical_formula_sum \"V8 Cd2 Se6 O35 Be1\"\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 0.5391 0.4540 0.2904 1.0000\n V V5 1.0000 0.5653 0.6446 0.9391 1.0000\n V V6 1.0000 0.4347 0.3554 0.0609 1.0000\n V V7 1.0000 0.3282 0.2285 0.8348 1.0000\n V V8 1.0000 0.6718 0.7715 0.1652 1.0000\n Cd Cd1 1.0000 0.6782 0.2070 0.5749 1.0000\n Cd Cd2 1.0000 0.3218 0.7930 0.4251 1.0000\n Se Se1 1.0000 0.8149 0.2768 0.9423 1.0000\n Se Se2 1.0000 0.1851 0.7232 0.0577 1.0000\n Se Se3 1.0000 0.2067 0.0373 0.6292 1.0000\n Se Se4 1.0000 0.7933 0.9627 0.3708 1.0000\n Se Se5 1.0000 0.9968 0.5313 0.7717 1.0000\n Se Se6 1.0000 0.0032 0.4687 0.2283 1.0000\n O O1 1.0000 0.4138 0.4155 0.5935 1.0000\n O O2 1.0000 0.5862 0.5845 0.4065 1.0000\n O O3 1.0000 0.8542 0.3928 0.5038 1.0000\n O O4 1.0000 0.1458 0.6072 0.4962 1.0000\n O O5 1.0000 0.6109 0.0059 0.4367 1.0000\n O O6 1.0000 0.3891 0.9941 0.5633 1.0000\n O O7 1.0000 0.0517 0.1797 0.5775 1.0000\n O O8 1.0000 0.9483 0.8203 0.4225 1.0000\n O O9 1.0000 0.7494 0.4532 0.7079 1.0000\n O O10 1.0000 0.2506 0.5468 0.2920 1.0000\n O O11 1.0000 0.7026 0.2725 0.0346 1.0000\n O O12 1.0000 0.2974 0.7275 0.9654 1.0000\n O O13 1.0000 0.6224 0.1746 0.8555 1.0000\n O O14 1.0000 0.3776 0.8254 0.1445 1.0000\n O O15 1.0000 0.8085 0.5012 0.9318 1.0000\n O O16 1.0000 0.1915 0.4988 0.0682 1.0000\n O O17 1.0000 0.3667 0.1946 0.7134 1.0000\n O O18 1.0000 0.6333 0.8054 0.2866 1.0000\n O O19 1.0000 0.1447 0.5392 0.6898 1.0000\n O O20 1.0000 0.8553 0.4608 0.3102 1.0000\n O O21 1.0000 0.0541 0.3286 0.8001 1.0000\n O O22 1.0000 0.9459 0.6714 0.1999 1.0000\n O O23 1.0000 0.4559 0.5300 0.8217 1.0000\n O O24 1.0000 0.5441 0.4700 0.1783 1.0000\n O O25 1.0000 0.6242 0.6329 0.0572 1.0000\n O O26 1.0000 0.3758 0.3671 0.9428 1.0000\n O O27 1.0000 0.2113 0.0383 0.8400 1.0000\n Be Be1 1.0000 0.7887 0.9617 0.1600 1.0000\n O O28 1.0000 0.2105 0.2555 0.4322 1.0000\n O O29 1.0000 0.7895 0.7445 0.5678 1.0000\n O O30 1.0000 0.5168 0.7550 0.7101 1.0000\n O O31 1.0000 0.4832 0.2450 0.2899 1.0000\n O O32 1.0000 0.6894 0.8301 0.9313 1.0000\n O O33 1.0000 0.3106 0.1699 0.0687 1.0000\n O O34 1.0000 0.7989 0.0561 0.6900 1.0000\n O O35 1.0000 0.2011 0.9439 0.3100 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b22a91c2-4b9c-48ef-89b5-e3263b3f1e14", "mp_id": "mp-1198411", "action_prompt": "Change the atom at index 67 into Db in the cif file. The indices of atoms are started from 0.", "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 U22Pb6O39DbO32\n_chemical_formula_sum \"U22 Pb6 O71 Db1\"\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 0.7769 0.5000 0.0729 1.0000\n U U19 1.0000 0.2275 0.0000 0.7194 1.0000\n U U20 1.0000 0.2275 0.0000 0.2806 1.0000\n U U21 1.0000 0.7725 0.5000 0.7806 1.0000\n U U22 1.0000 0.7725 0.5000 0.2194 1.0000\n Pb Pb1 1.0000 0.7631 0.0000 0.5000 1.0000\n Pb Pb2 1.0000 0.2369 0.5000 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 Db Db1 1.0000 0.7162 0.5000 0.1500 1.0000\n O O40 1.0000 0.1518 0.0000 0.5000 1.0000\n O O41 1.0000 0.8482 0.5000 0.0000 1.0000\n O O42 1.0000 0.6901 0.0000 0.0000 1.0000\n O O43 1.0000 0.3099 0.5000 0.5000 1.0000\n O O44 1.0000 0.9071 0.0000 0.8591 1.0000\n O O45 1.0000 0.9071 0.0000 0.1409 1.0000\n O O46 1.0000 0.0929 0.5000 0.6409 1.0000\n O O47 1.0000 0.0929 0.5000 0.3591 1.0000\n O O48 1.0000 0.9375 0.0000 0.7112 1.0000\n O O49 1.0000 0.9375 0.0000 0.2888 1.0000\n O O50 1.0000 0.0625 0.5000 0.7888 1.0000\n O O51 1.0000 0.0625 0.5000 0.2112 1.0000\n O O52 1.0000 0.9494 0.0000 0.5845 1.0000\n O O53 1.0000 0.9494 0.0000 0.4155 1.0000\n O O54 1.0000 0.0506 0.5000 0.9155 1.0000\n O O55 1.0000 0.0506 0.5000 0.0845 1.0000\n O O56 1.0000 0.4652 0.0000 0.9261 1.0000\n O O57 1.0000 0.4652 0.0000 0.0739 1.0000\n O O58 1.0000 0.5348 0.5000 0.5739 1.0000\n O O59 1.0000 0.5348 0.5000 0.4261 1.0000\n O O60 1.0000 0.5307 0.0000 0.8283 1.0000\n O O61 1.0000 0.5307 0.0000 0.1717 1.0000\n O O62 1.0000 0.4693 0.5000 0.6717 1.0000\n O O63 1.0000 0.4693 0.5000 0.3283 1.0000\n O O64 1.0000 0.5161 0.0000 0.7306 1.0000\n O O65 1.0000 0.5161 0.0000 0.2694 1.0000\n O O66 1.0000 0.4839 0.5000 0.7694 1.0000\n O O67 1.0000 0.4839 0.5000 0.2306 1.0000\n O O68 1.0000 0.4987 0.0000 0.5637 1.0000\n O O69 1.0000 0.4987 0.0000 0.4363 1.0000\n O O70 1.0000 0.5013 0.5000 0.9363 1.0000\n O O71 1.0000 0.5013 0.5000 0.0637 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fa182dc0-84c6-4de1-96e6-5fb616bba4d1", "mp_id": "mp-1198574", "action_prompt": "Change the atom at index 43 into Cl in the cif file. The indices of atoms are started from 0.", "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 Mg4H32C7ClC4N8O24\n_chemical_formula_sum \"Mg4 H32 C11 Cl1 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 Cl Cl1 1.0000 0.4389 0.7151 0.0049 1.0000\n C C8 1.0000 0.6949 0.4979 0.5033 1.0000\n C C9 1.0000 0.8051 0.5021 0.0033 1.0000\n C C10 1.0000 0.3051 0.9979 0.9967 1.0000\n C C11 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 0.5024 0.6430 0.9243 1.0000\n O O17 1.0000 0.6145 0.5460 0.6223 1.0000\n O O18 1.0000 0.8855 0.4540 0.1223 1.0000\n O O19 1.0000 0.3855 0.0460 0.8777 1.0000\n O O20 1.0000 0.1145 0.9540 0.3777 1.0000\n O O21 1.0000 0.6335 0.4272 0.4177 1.0000\n O O22 1.0000 0.8665 0.5728 0.9177 1.0000\n O O23 1.0000 0.3665 0.9272 0.0823 1.0000\n O O24 1.0000 0.1335 0.0728 0.5823 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "409d9688-2ab9-4ad5-b5de-ba1959afffac", "mp_id": "mp-1198593", "action_prompt": "Change the atom at index 49 into Y in the cif file. The indices of atoms are started from 0.", "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 Pu2U2P8H8C4O25YO6\n_chemical_formula_sum \"Pu2 U2 P8 H8 C4 O31 Y1\"\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0000 0.2500 0.6840 0.8471 1.0000\n Pu Pu2 1.0000 0.7500 0.3160 0.1529 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n U U2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3784 0.9048 0.1809 1.0000\n P P2 1.0000 0.8784 0.0952 0.8191 1.0000\n P P3 1.0000 0.6216 0.0952 0.8191 1.0000\n P P4 1.0000 0.1216 0.9048 0.1809 1.0000\n P P5 1.0000 0.3649 0.1967 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 Y Y1 1.0000 0.9084 0.7094 0.3852 1.0000\n O O26 1.0000 0.5916 0.7094 0.3852 1.0000\n O O27 1.0000 0.0916 0.2906 0.6148 1.0000\n O O28 1.0000 0.3250 0.4048 0.8480 1.0000\n O O29 1.0000 0.8250 0.5952 0.1520 1.0000\n O O30 1.0000 0.6750 0.5952 0.1520 1.0000\n O O31 1.0000 0.1750 0.4048 0.8480 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f10aa650-e4b0-4963-a9a9-1b2f1df2780b", "mp_id": "mp-1198603", "action_prompt": "Change the atom at index 33 into Fl in the cif file. The indices of atoms are started from 0.", "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 Ba8B20O5FlO38\n_chemical_formula_sum \"Ba8 B20 O43 Fl1\"\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 Fl Fl1 1.0000 0.0502 0.2193 0.8406 1.0000\n O O6 1.0000 0.4498 0.2193 0.3406 1.0000\n O O7 1.0000 0.9498 0.7807 0.1594 1.0000\n O O8 1.0000 0.3616 0.1971 0.1092 1.0000\n O O9 1.0000 0.8616 0.8029 0.3908 1.0000\n O O10 1.0000 0.6384 0.8029 0.8908 1.0000\n O O11 1.0000 0.1384 0.1971 0.6092 1.0000\n O O12 1.0000 0.3103 0.9626 0.9598 1.0000\n O O13 1.0000 0.8103 0.0374 0.5402 1.0000\n O O14 1.0000 0.6897 0.0374 0.0402 1.0000\n O O15 1.0000 0.1897 0.9626 0.4598 1.0000\n O O16 1.0000 0.3572 0.4992 0.2060 1.0000\n O O17 1.0000 0.8572 0.5008 0.2940 1.0000\n O O18 1.0000 0.6428 0.5008 0.7940 1.0000\n O O19 1.0000 0.1428 0.4992 0.7060 1.0000\n O O20 1.0000 0.1925 0.1791 0.8833 1.0000\n O O21 1.0000 0.6925 0.8209 0.6167 1.0000\n O O22 1.0000 0.8075 0.8209 0.1167 1.0000\n O O23 1.0000 0.3075 0.1791 0.3833 1.0000\n O O24 1.0000 0.2294 0.9243 0.7452 1.0000\n O O25 1.0000 0.7294 0.0757 0.7548 1.0000\n O O26 1.0000 0.7706 0.0757 0.2548 1.0000\n O O27 1.0000 0.2706 0.9243 0.2452 1.0000\n O O28 1.0000 0.5049 0.4270 0.7454 1.0000\n O O29 1.0000 0.0049 0.5730 0.7546 1.0000\n O O30 1.0000 0.4951 0.5730 0.2546 1.0000\n O O31 1.0000 0.9951 0.4270 0.2454 1.0000\n O O32 1.0000 0.4147 0.7056 0.5939 1.0000\n O O33 1.0000 0.9147 0.2944 0.9061 1.0000\n O O34 1.0000 0.5853 0.2944 0.4061 1.0000\n O O35 1.0000 0.0853 0.7056 0.0939 1.0000\n O O36 1.0000 0.4377 0.6886 0.8476 1.0000\n O O37 1.0000 0.9377 0.3114 0.6524 1.0000\n O O38 1.0000 0.5623 0.3114 0.1524 1.0000\n O O39 1.0000 0.0623 0.6886 0.3476 1.0000\n O O40 1.0000 0.3341 0.4342 0.6337 1.0000\n O O41 1.0000 0.8341 0.5658 0.8663 1.0000\n O O42 1.0000 0.6659 0.5658 0.3663 1.0000\n O O43 1.0000 0.1659 0.4342 0.1337 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1ee113fc-ea01-4c3d-932f-601b07ea4582", "mp_id": "mp-1198841", "action_prompt": "Change the atom at index 11 into Kr in the cif file. The indices of atoms are started from 0.", "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 Nb4Bi7KrBi8Br4O32\n_chemical_formula_sum \"Nb4 Bi15 Kr1 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 Kr Kr1 1.0000 0.9978 0.2584 0.5726 1.0000\n Bi Bi8 1.0000 0.0274 0.6972 0.1584 1.0000\n Bi Bi9 1.0000 0.5274 0.3028 0.8416 1.0000\n Bi Bi10 1.0000 0.5274 0.1972 0.3416 1.0000\n Bi Bi11 1.0000 0.0274 0.8028 0.6584 1.0000\n Bi Bi12 1.0000 0.0163 0.2425 0.4274 1.0000\n Bi Bi13 1.0000 0.5163 0.7575 0.5726 1.0000\n Bi Bi14 1.0000 0.5163 0.7425 0.0726 1.0000\n Bi Bi15 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 0.2546 0.0024 0.1084 1.0000\n O O6 1.0000 0.7546 0.9976 0.8916 1.0000\n O O7 1.0000 0.7546 0.5024 0.3916 1.0000\n O O8 1.0000 0.2546 0.4976 0.6084 1.0000\n O O9 1.0000 0.7621 0.4954 0.1093 1.0000\n O O10 1.0000 0.2621 0.5046 0.8907 1.0000\n O O11 1.0000 0.2621 0.9954 0.3907 1.0000\n O O12 1.0000 0.7621 0.0046 0.6093 1.0000\n O O13 1.0000 0.2556 0.5050 0.1079 1.0000\n O O14 1.0000 0.7556 0.4950 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": "ChangeAtomAction", "problem_id": "1d0dd881-acb8-47a4-83b5-aa3da661ba67", "mp_id": "mp-1199018", "action_prompt": "Change the atom at index 47 into W in the cif file. The indices of atoms are started from 0.", "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 Ba16Cr4Ga8S19WS4F16\n_chemical_formula_sum \"Ba16 Cr4 Ga8 S23 W1 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 0.2165 0.5281 0.1518 1.0000\n S S3 1.0000 0.7165 0.9719 0.8482 1.0000\n S S4 1.0000 0.7835 0.4719 0.6518 1.0000\n S S5 1.0000 0.7165 0.9719 0.6518 1.0000\n S S6 1.0000 0.7835 0.4719 0.8482 1.0000\n S S7 1.0000 0.2835 0.0281 0.1518 1.0000\n S S8 1.0000 0.2165 0.5281 0.3482 1.0000\n S S9 1.0000 0.7887 0.7217 0.1517 1.0000\n S S10 1.0000 0.7113 0.2217 0.3483 1.0000\n S S11 1.0000 0.2113 0.2783 0.6517 1.0000\n S S12 1.0000 0.2887 0.7783 0.8483 1.0000\n S S13 1.0000 0.2113 0.2783 0.8483 1.0000\n S S14 1.0000 0.2887 0.7783 0.6517 1.0000\n S S15 1.0000 0.7887 0.7217 0.3483 1.0000\n S S16 1.0000 0.7113 0.2217 0.1517 1.0000\n S S17 1.0000 0.2841 0.7869 0.2500 1.0000\n S S18 1.0000 0.2159 0.2869 0.2500 1.0000\n S S19 1.0000 0.7159 0.2131 0.7500 1.0000\n W W1 1.0000 0.7841 0.7131 0.7500 1.0000\n S S20 1.0000 0.7814 0.9627 0.2500 1.0000\n S S21 1.0000 0.7186 0.4627 0.2500 1.0000\n S S22 1.0000 0.2186 0.0373 0.7500 1.0000\n S S23 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": "ChangeAtomAction", "problem_id": "c74239b5-9528-4f85-a4ff-450ca8d83e71", "mp_id": "mp-1199088", "action_prompt": "Change the atom at index 2 into Th in the cif file. The indices of atoms are started from 0.", "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 Rb2ThRb5Mo10P4O44\n_chemical_formula_sum \"Rb7 Th1 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 Th Th1 1.0000 0.7047 0.2297 0.5987 1.0000\n Rb Rb3 1.0000 0.2297 0.7047 0.4013 1.0000\n Rb Rb4 1.0000 0.2953 0.7703 0.0987 1.0000\n Rb Rb5 1.0000 0.7703 0.2953 0.9013 1.0000\n Rb Rb6 1.0000 0.0829 0.9171 0.7500 1.0000\n Rb Rb7 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": "ChangeAtomAction", "problem_id": "f78b823a-13b8-43b0-9e4e-19a3c720aaa7", "mp_id": "mp-1199566", "action_prompt": "Change the atom at index 48 into S in the cif file. The indices of atoms are started from 0.", "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 Al4H40C4SC7N4\n_chemical_formula_sum \"Al4 H40 C11 S1 N4\"\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.2230 0.5514 0.5232 1.0000\n Al Al2 1.0000 0.7230 0.9486 0.0232 1.0000\n Al Al3 1.0000 0.7770 0.4486 0.4768 1.0000\n Al Al4 1.0000 0.2770 0.0514 0.9768 1.0000\n H H1 1.0000 0.4296 0.4689 0.6037 1.0000\n H H2 1.0000 0.9296 0.0311 0.1037 1.0000\n H H3 1.0000 0.5704 0.5311 0.3963 1.0000\n H H4 1.0000 0.0704 0.9689 0.8963 1.0000\n H H5 1.0000 0.2551 0.6949 0.4877 1.0000\n H H6 1.0000 0.7551 0.8051 0.9877 1.0000\n H H7 1.0000 0.7449 0.3051 0.5123 1.0000\n H H8 1.0000 0.2449 0.1949 0.0123 1.0000\n H H9 1.0000 0.1975 0.2853 0.4439 1.0000\n H H10 1.0000 0.6975 0.2147 0.9439 1.0000\n H H11 1.0000 0.8025 0.7147 0.5561 1.0000\n H H12 1.0000 0.3025 0.7853 0.0561 1.0000\n H H13 1.0000 0.2641 0.3451 0.2953 1.0000\n H H14 1.0000 0.7641 0.1549 0.7953 1.0000\n H H15 1.0000 0.7359 0.6549 0.7047 1.0000\n H H16 1.0000 0.2359 0.8451 0.2047 1.0000\n H H17 1.0000 0.9957 0.2727 0.2948 1.0000\n H H18 1.0000 0.4957 0.2273 0.7948 1.0000\n H H19 1.0000 0.0043 0.7273 0.7052 1.0000\n H H20 1.0000 0.5043 0.7727 0.2052 1.0000\n H H21 1.0000 0.1389 0.5473 0.2195 1.0000\n H H22 1.0000 0.6389 0.9527 0.7195 1.0000\n H H23 1.0000 0.8611 0.4527 0.7805 1.0000\n H H24 1.0000 0.3611 0.0473 0.2805 1.0000\n H H25 1.0000 0.9132 0.6212 0.2787 1.0000\n H H26 1.0000 0.4132 0.8788 0.7787 1.0000\n H H27 1.0000 0.0868 0.3788 0.7213 1.0000\n H H28 1.0000 0.5868 0.1212 0.2213 1.0000\n H H29 1.0000 0.7683 0.5383 0.0626 1.0000\n H H30 1.0000 0.2683 0.9617 0.5626 1.0000\n H H31 1.0000 0.2317 0.4617 0.9374 1.0000\n H H32 1.0000 0.7317 0.0383 0.4374 1.0000\n H H33 1.0000 0.6442 0.4479 0.1748 1.0000\n H H34 1.0000 0.1442 0.0521 0.6748 1.0000\n H H35 1.0000 0.3558 0.5521 0.8252 1.0000\n H H36 1.0000 0.8558 0.9479 0.3252 1.0000\n H H37 1.0000 0.8722 0.3861 0.1055 1.0000\n H H38 1.0000 0.3722 0.1139 0.6055 1.0000\n H H39 1.0000 0.1278 0.6139 0.8945 1.0000\n H H40 1.0000 0.6278 0.8861 0.3945 1.0000\n C C1 1.0000 0.1270 0.3333 0.3521 1.0000\n C C2 1.0000 0.6270 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 S S1 1.0000 0.9783 0.5301 0.2546 1.0000\n C C5 1.0000 0.4783 0.9699 0.7546 1.0000\n C C6 1.0000 0.0217 0.4699 0.7454 1.0000\n C C7 1.0000 0.5217 0.0301 0.2454 1.0000\n C C8 1.0000 0.8059 0.4708 0.1440 1.0000\n C C9 1.0000 0.3059 0.0292 0.6440 1.0000\n C C10 1.0000 0.1941 0.5292 0.8560 1.0000\n C C11 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": "ChangeAtomAction", "problem_id": "566500ab-64f2-4d4c-a669-9ec256d3576d", "mp_id": "mp-1199672", "action_prompt": "Change the atom at index 0 into Rh in the cif file. The indices of atoms are started from 0.", "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 RhNaGa2B2P4H6O20\n_chemical_formula_sum \"Rh1 Na1 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 Rh Rh1 1.0000 0.1303 0.8697 0.2500 1.0000\n Na Na1 1.0000 0.8697 0.1303 0.7500 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.4670 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": "ChangeAtomAction", "problem_id": "61cab4a2-14bd-4a40-9ce8-ba3629ba3491", "mp_id": "mp-1200359", "action_prompt": "Change the atom at index 0 into Es in the cif file. The indices of atoms are started from 0.", "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 EsNa11Cu7O14\n_chemical_formula_sum \"Es1 Na11 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 Es Es1 1.0000 0.1623 0.6179 0.3834 1.0000\n Na Na1 1.0000 0.6178 0.1622 0.3835 1.0000\n Na Na2 1.0000 0.7673 0.4645 0.6117 1.0000\n Na Na3 1.0000 0.4645 0.7673 0.6117 1.0000\n Na Na4 1.0000 0.6243 0.6243 0.6185 1.0000\n Na Na5 1.0000 0.3043 0.4542 0.3890 1.0000\n Na Na6 1.0000 0.4542 0.3043 0.3890 1.0000\n Na Na7 1.0000 0.2486 0.8881 0.6408 1.0000\n Na Na8 1.0000 0.8882 0.2488 0.6408 1.0000\n Na Na9 1.0000 0.0274 0.8604 0.3350 1.0000\n Na Na10 1.0000 0.8604 0.0275 0.3351 1.0000\n Na Na11 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 0.4654 0.9069 0.2519 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": "ChangeAtomAction", "problem_id": "6b3c278e-1264-4b82-8767-d33a03bdeb79", "mp_id": "mp-1200542", "action_prompt": "Change the atom at index 26 into Cm in the cif file. The indices of atoms are started from 0.", "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 Th2U2P8H8C4O2CmO29\n_chemical_formula_sum \"Th2 U2 P8 H8 C4 O31 Cm1\"\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 Cm Cm1 1.0000 0.6751 0.5949 0.6754 1.0000\n O O3 1.0000 0.1751 0.4051 0.3246 1.0000\n O O4 1.0000 0.4102 0.2825 0.1125 1.0000\n O O5 1.0000 0.9102 0.7175 0.8875 1.0000\n O O6 1.0000 0.5898 0.7175 0.8875 1.0000\n O O7 1.0000 0.0898 0.2825 0.1125 1.0000\n O O8 1.0000 0.3197 0.9915 0.2515 1.0000\n O O9 1.0000 0.8197 0.0085 0.7485 1.0000\n O O10 1.0000 0.6803 0.0085 0.7485 1.0000\n O O11 1.0000 0.1803 0.9915 0.2515 1.0000\n O O12 1.0000 0.4300 0.7794 0.8178 1.0000\n O O13 1.0000 0.9301 0.2206 0.1822 1.0000\n O O14 1.0000 0.5699 0.2206 0.1822 1.0000\n O O15 1.0000 0.0699 0.7794 0.8178 1.0000\n O O16 1.0000 0.3351 0.0683 0.7883 1.0000\n O O17 1.0000 0.8351 0.9317 0.2117 1.0000\n O O18 1.0000 0.6649 0.9317 0.2117 1.0000\n O O19 1.0000 0.1649 0.0683 0.7883 1.0000\n O O20 1.0000 0.3269 0.7281 0.6298 1.0000\n O O21 1.0000 0.8269 0.2719 0.3702 1.0000\n O O22 1.0000 0.6731 0.2719 0.3702 1.0000\n O O23 1.0000 0.1731 0.7281 0.6298 1.0000\n O O24 1.0000 0.4942 0.6453 0.1931 1.0000\n O O25 1.0000 0.9942 0.3547 0.8069 1.0000\n O O26 1.0000 0.5058 0.3547 0.8069 1.0000\n O O27 1.0000 0.0058 0.6453 0.1931 1.0000\n O O28 1.0000 0.2500 0.2645 0.6369 1.0000\n O O29 1.0000 0.7500 0.7355 0.3631 1.0000\n O O30 1.0000 0.2500 0.5866 0.0864 1.0000\n O O31 1.0000 0.7500 0.4134 0.9136 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "36ae6a4a-5a29-4c17-aef7-cd927e8e5ffe", "mp_id": "mp-1200692", "action_prompt": "Change the atom at index 23 into Tc in the cif file. The indices of atoms are started from 0.", "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 Si17C6TcC10\n_chemical_formula_sum \"Si17 C16 Tc1\"\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 0.7108 0.7108 0.8677 1.0000\n Tc Tc1 1.0000 0.6323 0.6323 0.1030 1.0000\n C C7 1.0000 0.5735 0.5735 0.2795 1.0000\n C C8 1.0000 0.5147 0.5147 0.4560 1.0000\n C C9 1.0000 0.4558 0.4558 0.6325 1.0000\n C C10 1.0000 0.3970 0.3970 0.8089 1.0000\n C C11 1.0000 0.3382 0.3382 0.9854 1.0000\n C C12 1.0000 0.2598 0.2598 0.2205 1.0000\n C C13 1.0000 0.2206 0.2206 0.3382 1.0000\n C C14 1.0000 0.1422 0.1422 0.5735 1.0000\n C C15 1.0000 0.1029 0.1029 0.6912 1.0000\n C C16 1.0000 0.0245 0.0245 0.9264 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "eff15523-282c-476b-b9a4-1d770b305acc", "mp_id": "mp-1200758", "action_prompt": "Change the atom at index 61 into Hf in the cif file. The indices of atoms are started from 0.", "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 Ba12V8Se16O25HfO38\n_chemical_formula_sum \"Ba12 V8 Se16 O63 Hf1\"\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 Hf Hf1 1.0000 0.7102 0.8080 0.8784 1.0000\n O O26 1.0000 0.2102 0.1920 0.6216 1.0000\n O O27 1.0000 0.2898 0.1920 0.1216 1.0000\n O O28 1.0000 0.7240 0.4657 0.4854 1.0000\n O O29 1.0000 0.7760 0.4657 0.9854 1.0000\n O O30 1.0000 0.2760 0.5343 0.5146 1.0000\n O O31 1.0000 0.2240 0.5343 0.0146 1.0000\n O O32 1.0000 0.3959 0.9029 0.3721 1.0000\n O O33 1.0000 0.1041 0.9029 0.8721 1.0000\n O O34 1.0000 0.6041 0.0971 0.6279 1.0000\n O O35 1.0000 0.8959 0.0971 0.1279 1.0000\n O O36 1.0000 0.5417 0.7708 0.4256 1.0000\n O O37 1.0000 0.9583 0.7708 0.9256 1.0000\n O O38 1.0000 0.4583 0.2292 0.5744 1.0000\n O O39 1.0000 0.0417 0.2292 0.0744 1.0000\n O O40 1.0000 0.4316 0.6372 0.3471 1.0000\n O O41 1.0000 0.0684 0.6372 0.8471 1.0000\n O O42 1.0000 0.5684 0.3628 0.6529 1.0000\n O O43 1.0000 0.9316 0.3628 0.1529 1.0000\n O O44 1.0000 0.6302 0.0363 0.3678 1.0000\n O O45 1.0000 0.8698 0.0363 0.8678 1.0000\n O O46 1.0000 0.3698 0.9637 0.6322 1.0000\n O O47 1.0000 0.1302 0.9637 0.1322 1.0000\n O O48 1.0000 0.7549 0.0545 0.4844 1.0000\n O O49 1.0000 0.7451 0.0545 0.9844 1.0000\n O O50 1.0000 0.2451 0.9455 0.5156 1.0000\n O O51 1.0000 0.2549 0.9455 0.0156 1.0000\n O O52 1.0000 0.7602 0.2588 0.2579 1.0000\n O O53 1.0000 0.7398 0.2588 0.7579 1.0000\n O O54 1.0000 0.2398 0.7412 0.7421 1.0000\n O O55 1.0000 0.2602 0.7412 0.2421 1.0000\n O O56 1.0000 0.5073 0.1540 0.2022 1.0000\n O O57 1.0000 0.9927 0.1540 0.7022 1.0000\n O O58 1.0000 0.4927 0.8460 0.7978 1.0000\n O O59 1.0000 0.0073 0.8460 0.2978 1.0000\n O O60 1.0000 0.4741 0.1717 0.3797 1.0000\n O O61 1.0000 0.0259 0.1717 0.8797 1.0000\n O O62 1.0000 0.5259 0.8283 0.6203 1.0000\n O O63 1.0000 0.9741 0.8283 0.1203 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6dc671c7-2438-429a-9f66-4d9207e104da", "mp_id": "mp-1201497", "action_prompt": "Change the atom at index 17 into Hf in the cif file. The indices of atoms are started from 0.", "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 Bi4Pd2Se8O3HfO20\n_chemical_formula_sum \"Bi4 Pd2 Se8 O23 Hf1\"\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 Hf Hf1 1.0000 0.0967 0.8057 0.6570 1.0000\n O O4 1.0000 0.6177 0.4305 0.8229 1.0000\n O O5 1.0000 0.1177 0.0695 0.1771 1.0000\n O O6 1.0000 0.3823 0.5695 0.1771 1.0000\n O O7 1.0000 0.8823 0.9305 0.8229 1.0000\n O O8 1.0000 0.8550 0.5813 0.9279 1.0000\n O O9 1.0000 0.3550 0.9187 0.0721 1.0000\n O O10 1.0000 0.1450 0.4187 0.0721 1.0000\n O O11 1.0000 0.6450 0.0813 0.9279 1.0000\n O O12 1.0000 0.1211 0.1817 0.5617 1.0000\n O O13 1.0000 0.6211 0.3183 0.4383 1.0000\n O O14 1.0000 0.8789 0.8183 0.4383 1.0000\n O O15 1.0000 0.3789 0.6817 0.5617 1.0000\n O O16 1.0000 0.5114 0.6960 0.9067 1.0000\n O O17 1.0000 0.0114 0.8040 0.0933 1.0000\n O O18 1.0000 0.4886 0.3040 0.0933 1.0000\n O O19 1.0000 0.9886 0.1960 0.9067 1.0000\n O O20 1.0000 0.2846 0.0185 0.7974 1.0000\n O O21 1.0000 0.7846 0.4815 0.2026 1.0000\n O O22 1.0000 0.7154 0.9815 0.2026 1.0000\n O O23 1.0000 0.2154 0.5185 0.7974 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "19a3dd21-c475-43b6-aff3-0eca212b83bc", "mp_id": "mp-1201607", "action_prompt": "Change the atom at index 12 into Rb in the cif file. The indices of atoms are started from 0.", "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 Li12RbLi15Cu4Si8\n_chemical_formula_sum \"Li27 Rb1 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 0.4465 0.7500 0.4669 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 Rb Rb1 1.0000 0.3552 0.2500 0.8106 1.0000\n Li Li13 1.0000 0.8552 0.2500 0.6894 1.0000\n Li Li14 1.0000 0.6448 0.7500 0.1894 1.0000\n Li Li15 1.0000 0.1448 0.7500 0.3106 1.0000\n Li Li16 1.0000 0.3894 0.2500 0.9568 1.0000\n Li Li17 1.0000 0.8894 0.2500 0.5432 1.0000\n Li Li18 1.0000 0.6106 0.7500 0.0432 1.0000\n Li Li19 1.0000 0.1106 0.7500 0.4568 1.0000\n Li Li20 1.0000 0.4762 0.2500 0.1213 1.0000\n Li Li21 1.0000 0.9762 0.2500 0.3787 1.0000\n Li Li22 1.0000 0.5238 0.7500 0.8787 1.0000\n Li Li23 1.0000 0.0238 0.7500 0.6213 1.0000\n Li Li24 1.0000 0.6380 0.2500 0.3796 1.0000\n Li Li25 1.0000 0.1380 0.2500 0.1204 1.0000\n Li Li26 1.0000 0.3620 0.7500 0.6204 1.0000\n Li Li27 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": "ChangeAtomAction", "problem_id": "85b16013-20e9-4b29-9dac-ce1b8fa490b8", "mp_id": "mp-1201876", "action_prompt": "Change the atom at index 34 into Pm in the cif file. The indices of atoms are started from 0.", "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 La16Fe8Se10PmSe5O16\n_chemical_formula_sum \"La16 Fe8 Se15 Pm1 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 Pm Pm1 1.0000 0.0066 0.3274 0.4391 1.0000\n Se Se11 1.0000 0.5066 0.6726 0.5609 1.0000\n Se Se12 1.0000 0.0045 0.7543 0.7478 1.0000\n Se Se13 1.0000 0.5045 0.2457 0.2522 1.0000\n Se Se14 1.0000 0.5045 0.2543 0.7522 1.0000\n Se Se15 1.0000 0.0045 0.7457 0.2478 1.0000\n O O1 1.0000 0.0003 0.1173 0.1403 1.0000\n O O2 1.0000 0.5003 0.8827 0.8597 1.0000\n O O3 1.0000 0.5003 0.6173 0.3597 1.0000\n O O4 1.0000 0.0003 0.3827 0.6403 1.0000\n O O5 1.0000 0.5070 0.6221 0.1362 1.0000\n O O6 1.0000 0.0070 0.3779 0.8638 1.0000\n O O7 1.0000 0.0070 0.1221 0.3638 1.0000\n O O8 1.0000 0.5070 0.8779 0.6362 1.0000\n O O9 1.0000 0.0011 0.5380 0.4534 1.0000\n O O10 1.0000 0.5011 0.4620 0.5466 1.0000\n O O11 1.0000 0.5011 0.0380 0.0466 1.0000\n O O12 1.0000 0.0011 0.9620 0.9534 1.0000\n O O13 1.0000 0.5087 0.0420 0.4560 1.0000\n O O14 1.0000 0.0087 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": "ChangeAtomAction", "problem_id": "a8fd90c6-c46a-47a2-ae45-70a7d11f38ba", "mp_id": "mp-1201895", "action_prompt": "Change the atom at index 25 into As in the cif file. The indices of atoms are started from 0.", "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 Er3Ni19B3AsB6\n_chemical_formula_sum \"Er3 Ni19 B9 As1\"\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 0.3846 0.6154 0.0000 1.0000\n B B2 1.0000 0.6154 0.3846 0.0000 1.0000\n B B3 1.0000 0.6502 0.8576 0.9747 1.0000\n As As1 1.0000 0.8576 0.6502 0.9747 1.0000\n B B4 1.0000 0.3498 0.1424 0.0253 1.0000\n B B5 1.0000 0.1424 0.3498 0.0253 1.0000\n B B6 1.0000 0.9349 0.3009 0.5696 1.0000\n B B7 1.0000 0.3009 0.9349 0.5696 1.0000\n B B8 1.0000 0.0651 0.6991 0.4304 1.0000\n B B9 1.0000 0.6991 0.0651 0.4304 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c8077e9d-9084-4058-b643-3789dab7dbb6", "mp_id": "mp-1202389", "action_prompt": "Change the atom at index 42 into Fl in the cif file. The indices of atoms are started from 0.", "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 La4V4I20O14FlO49\n_chemical_formula_sum \"La4 V4 I20 O63 Fl1\"\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 Fl Fl1 1.0000 0.5707 0.3602 0.8877 1.0000\n O O15 1.0000 0.9293 0.3602 0.3877 1.0000\n O O16 1.0000 0.3035 0.8005 0.9757 1.0000\n O O17 1.0000 0.1965 0.8005 0.4757 1.0000\n O O18 1.0000 0.6965 0.1995 0.0243 1.0000\n O O19 1.0000 0.8035 0.1995 0.5243 1.0000\n O O20 1.0000 0.3167 0.7835 0.1938 1.0000\n O O21 1.0000 0.1833 0.7835 0.6938 1.0000\n O O22 1.0000 0.6833 0.2165 0.8062 1.0000\n O O23 1.0000 0.8167 0.2165 0.3062 1.0000\n O O24 1.0000 0.0649 0.6840 0.0838 1.0000\n O O25 1.0000 0.4351 0.6840 0.5838 1.0000\n O O26 1.0000 0.9351 0.3160 0.9162 1.0000\n O O27 1.0000 0.5649 0.3160 0.4162 1.0000\n O O28 1.0000 0.1679 0.3949 0.0867 1.0000\n O O29 1.0000 0.3321 0.3949 0.5867 1.0000\n O O30 1.0000 0.8321 0.6051 0.9133 1.0000\n O O31 1.0000 0.6679 0.6051 0.4133 1.0000\n O O32 1.0000 0.1613 0.8260 0.8939 1.0000\n O O33 1.0000 0.3387 0.8260 0.3939 1.0000\n O O34 1.0000 0.8387 0.1740 0.1061 1.0000\n O O35 1.0000 0.6613 0.1740 0.6061 1.0000\n O O36 1.0000 0.7787 0.7397 0.2078 1.0000\n O O37 1.0000 0.7213 0.7397 0.7078 1.0000\n O O38 1.0000 0.2213 0.2603 0.7922 1.0000\n O O39 1.0000 0.2787 0.2603 0.2922 1.0000\n O O40 1.0000 0.9218 0.7188 0.1325 1.0000\n O O41 1.0000 0.5782 0.7188 0.6325 1.0000\n O O42 1.0000 0.0782 0.2812 0.8675 1.0000\n O O43 1.0000 0.4218 0.2812 0.3675 1.0000\n O O44 1.0000 0.8237 0.9506 0.9512 1.0000\n O O45 1.0000 0.6763 0.9506 0.4512 1.0000\n O O46 1.0000 0.1763 0.0494 0.0488 1.0000\n O O47 1.0000 0.3237 0.0494 0.5488 1.0000\n O O48 1.0000 0.9486 0.9018 0.3778 1.0000\n O O49 1.0000 0.5514 0.9018 0.8778 1.0000\n O O50 1.0000 0.0514 0.0982 0.6222 1.0000\n O O51 1.0000 0.4486 0.0982 0.1222 1.0000\n O O52 1.0000 0.0946 0.0050 0.2914 1.0000\n O O53 1.0000 0.4054 0.0050 0.7914 1.0000\n O O54 1.0000 0.9054 0.9950 0.7086 1.0000\n O O55 1.0000 0.5946 0.9950 0.2086 1.0000\n O O56 1.0000 0.0230 0.6905 0.2986 1.0000\n O O57 1.0000 0.4770 0.6905 0.7986 1.0000\n O O58 1.0000 0.9770 0.3095 0.7014 1.0000\n O O59 1.0000 0.5230 0.3095 0.2014 1.0000\n O O60 1.0000 0.9828 0.3174 0.1977 1.0000\n O O61 1.0000 0.5172 0.3174 0.6977 1.0000\n O O62 1.0000 0.0172 0.6826 0.8023 1.0000\n O O63 1.0000 0.4828 0.6826 0.3023 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3ab084a1-9519-42c6-9c1a-26e325279522", "mp_id": "mp-1202709", "action_prompt": "Change the atom at index 7 into Pd in the cif file. The indices of atoms are started from 0.", "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 K7PdSn4H8Cl16O4\n_chemical_formula_sum \"K7 Pd1 Sn4 H8 Cl16 O4\"\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6301 0.9824 0.8157 1.0000\n K K2 1.0000 0.8699 0.5176 0.3157 1.0000\n K K3 1.0000 0.3699 0.4824 0.1843 1.0000\n K K4 1.0000 0.1301 0.0176 0.6843 1.0000\n K K5 1.0000 0.3699 0.0176 0.1843 1.0000\n K K6 1.0000 0.1301 0.4824 0.6843 1.0000\n K K7 1.0000 0.6301 0.5176 0.8157 1.0000\n Pd Pd1 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": "ChangeAtomAction", "problem_id": "0d6f626f-6bed-499b-86a8-69becb3c1f10", "mp_id": "mp-1202898", "action_prompt": "Change the atom at index 29 into Kr in the cif file. The indices of atoms are started from 0.", "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 In4As8N4O13KrO14\n_chemical_formula_sum \"In4 As8 N4 O27 Kr1\"\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 0.7747 0.5185 0.3391 1.0000\n O O2 1.0000 0.2253 0.4815 0.6609 1.0000\n O O3 1.0000 0.1134 0.3554 0.4001 1.0000\n O O4 1.0000 0.8866 0.6446 0.5999 1.0000\n O O5 1.0000 0.9651 0.2501 0.2038 1.0000\n O O6 1.0000 0.0349 0.7499 0.7962 1.0000\n O O7 1.0000 0.8493 0.2071 0.4498 1.0000\n O O8 1.0000 0.1507 0.7929 0.5502 1.0000\n O O9 1.0000 0.7004 0.9631 0.4935 1.0000\n O O10 1.0000 0.2996 0.0369 0.5065 1.0000\n O O11 1.0000 0.4967 0.2773 0.5221 1.0000\n O O12 1.0000 0.5033 0.7227 0.4779 1.0000\n O O13 1.0000 0.6089 0.1690 0.2800 1.0000\n Kr Kr1 1.0000 0.3911 0.8310 0.7200 1.0000\n O O14 1.0000 0.4072 0.5240 0.8925 1.0000\n O O15 1.0000 0.5928 0.4760 0.1075 1.0000\n O O16 1.0000 0.4885 0.2190 0.0349 1.0000\n O O17 1.0000 0.5115 0.7810 0.9651 1.0000\n O O18 1.0000 0.5175 0.1273 0.7639 1.0000\n O O19 1.0000 0.4825 0.8727 0.2361 1.0000\n O O20 1.0000 0.1532 0.3528 0.9307 1.0000\n O O21 1.0000 0.8468 0.6472 0.0693 1.0000\n O O22 1.0000 0.1780 0.0294 0.9342 1.0000\n O O23 1.0000 0.8220 0.9706 0.0658 1.0000\n O O24 1.0000 0.8479 0.2729 0.9326 1.0000\n O O25 1.0000 0.1521 0.7271 0.0674 1.0000\n O O26 1.0000 0.0707 0.2148 0.7174 1.0000\n O O27 1.0000 0.9293 0.7852 0.2826 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1cb76ed2-ca7f-4a9b-ae2f-90d677823793", "mp_id": "mp-1202901", "action_prompt": "Change the atom at index 15 into Ds in the cif file. The indices of atoms are started from 0.", "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 Na8Y4H3DsC8O28\n_chemical_formula_sum \"Na8 Y4 H3 Ds1 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 Ds Ds1 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 0.5915 0.5687 0.4168 1.0000\n O O16 1.0000 0.4313 0.4085 0.0832 1.0000\n O O17 1.0000 0.2408 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": "ChangeAtomAction", "problem_id": "5bb6ccab-2a9b-4964-92ec-5dc43919838d", "mp_id": "mp-1203035", "action_prompt": "Change the atom at index 14 into Au in the cif file. The indices of atoms are started from 0.", "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 Lu4Zn10AuZn23\n_chemical_formula_sum \"Lu4 Zn33 Au1\"\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.2500 0.9994 0.0011 1.0000\n Lu Lu2 1.0000 0.7500 0.0006 0.9989 1.0000\n Lu Lu3 1.0000 0.7500 0.6662 0.6676 1.0000\n Lu Lu4 1.0000 0.2500 0.3338 0.3324 1.0000\n Zn Zn1 1.0000 0.4026 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 Au Au1 1.0000 0.2500 0.9713 0.3594 1.0000\n Zn Zn11 1.0000 0.2500 0.6698 0.9711 1.0000\n Zn Zn12 1.0000 0.2500 0.3586 0.6696 1.0000\n Zn Zn13 1.0000 0.2500 0.9718 0.6696 1.0000\n Zn Zn14 1.0000 0.2500 0.6694 0.3594 1.0000\n Zn Zn15 1.0000 0.2500 0.3591 0.9711 1.0000\n Zn Zn16 1.0000 0.7500 0.0287 0.6406 1.0000\n Zn Zn17 1.0000 0.7500 0.3302 0.0289 1.0000\n Zn Zn18 1.0000 0.7500 0.6414 0.3304 1.0000\n Zn Zn19 1.0000 0.7500 0.0282 0.3304 1.0000\n Zn Zn20 1.0000 0.7500 0.3306 0.6406 1.0000\n Zn Zn21 1.0000 0.7500 0.6409 0.0289 1.0000\n Zn Zn22 1.0000 0.5156 0.3237 0.8381 1.0000\n Zn Zn23 1.0000 0.5157 0.8380 0.3240 1.0000\n Zn Zn24 1.0000 0.5156 0.8382 0.8381 1.0000\n Zn Zn25 1.0000 0.4844 0.6763 0.1619 1.0000\n Zn Zn26 1.0000 0.4843 0.1620 0.6760 1.0000\n Zn Zn27 1.0000 0.4844 0.1618 0.1619 1.0000\n Zn Zn28 1.0000 0.0156 0.6763 0.1619 1.0000\n Zn Zn29 1.0000 0.0157 0.1620 0.6760 1.0000\n Zn Zn30 1.0000 0.0156 0.1618 0.1619 1.0000\n Zn Zn31 1.0000 0.9844 0.3237 0.8381 1.0000\n Zn Zn32 1.0000 0.9843 0.8380 0.3240 1.0000\n Zn Zn33 1.0000 0.9844 0.8382 0.8381 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "acaca310-813e-4181-8f17-72313472d16a", "mp_id": "mp-1203146", "action_prompt": "Change the atom at index 41 into Es in the cif file. The indices of atoms are started from 0.", "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 Ti2Si6H33EsH26C20N8Cl4\n_chemical_formula_sum \"Ti2 Si6 H59 Es1 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 Es Es1 1.0000 0.5477 0.6774 0.3514 1.0000\n H H34 1.0000 0.5119 0.5005 0.6696 1.0000\n H H35 1.0000 0.4881 0.4995 0.3304 1.0000\n H H36 1.0000 0.8770 0.8481 0.9182 1.0000\n H H37 1.0000 0.1230 0.1519 0.0818 1.0000\n H H38 1.0000 0.7639 0.9470 0.8807 1.0000\n H H39 1.0000 0.2361 0.0530 0.1193 1.0000\n H H40 1.0000 0.6894 0.7813 0.9282 1.0000\n H H41 1.0000 0.3106 0.2187 0.0718 1.0000\n H H42 1.0000 0.5997 0.7453 0.6439 1.0000\n H H43 1.0000 0.4003 0.2547 0.3561 1.0000\n H H44 1.0000 0.5268 0.7211 0.7673 1.0000\n H H45 1.0000 0.4732 0.2789 0.2327 1.0000\n H H46 1.0000 0.6043 0.8879 0.7229 1.0000\n H H47 1.0000 0.3957 0.1121 0.2771 1.0000\n H H48 1.0000 0.8131 0.8970 0.5876 1.0000\n H H49 1.0000 0.1869 0.1030 0.4124 1.0000\n H H50 1.0000 0.9404 0.8735 0.5053 1.0000\n H H51 1.0000 0.0596 0.1265 0.4947 1.0000\n H H52 1.0000 0.7550 0.7931 0.4717 1.0000\n H H53 1.0000 0.2450 0.2069 0.5283 1.0000\n H H54 1.0000 0.8815 0.5192 0.5725 1.0000\n H H55 1.0000 0.1185 0.4808 0.4275 1.0000\n H H56 1.0000 0.7949 0.5751 0.4625 1.0000\n H H57 1.0000 0.2051 0.4249 0.5375 1.0000\n H H58 1.0000 0.9807 0.6532 0.4965 1.0000\n H H59 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 0.6761 0.0851 0.1154 1.0000\n C C7 1.0000 0.7245 0.2348 0.7261 1.0000\n C C8 1.0000 0.2755 0.7652 0.2739 1.0000\n C C9 1.0000 0.5846 0.3630 0.8848 1.0000\n C C10 1.0000 0.4154 0.6370 0.1152 1.0000\n C C11 1.0000 0.5475 0.4132 0.6539 1.0000\n C C12 1.0000 0.4525 0.5868 0.3461 1.0000\n C C13 1.0000 0.7725 0.8438 0.8806 1.0000\n C C14 1.0000 0.2275 0.1562 0.1194 1.0000\n C C15 1.0000 0.6144 0.7853 0.7241 1.0000\n C C16 1.0000 0.3856 0.2147 0.2759 1.0000\n C C17 1.0000 0.8376 0.8233 0.5382 1.0000\n C C18 1.0000 0.1624 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": "ChangeAtomAction", "problem_id": "6b9e0a75-2951-4405-b0f9-4de4524c3f38", "mp_id": "mp-1203196", "action_prompt": "Change the atom at index 3 into Os in the cif file. The indices of atoms are started from 0.", "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 H3Os7C16S4O16\n_chemical_formula_sum \"H3 Os7 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 Os Os1 1.0000 0.7046 0.0550 0.7059 1.0000\n Os Os2 1.0000 0.1667 0.8333 0.2500 1.0000\n Os Os3 1.0000 0.8333 0.1667 0.7500 1.0000\n Os Os4 1.0000 0.2074 0.5413 0.1986 1.0000\n Os Os5 1.0000 0.4587 0.7926 0.3014 1.0000\n Os Os6 1.0000 0.7926 0.4587 0.8014 1.0000\n Os Os7 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 0.5564 0.1812 0.4384 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1ef85b5c-efd1-44a5-9d13-b0257344b66a", "mp_id": "mp-1203220", "action_prompt": "Change the atom at index 3 into Bi in the cif file. The indices of atoms are started from 0.", "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 In3BiIn4Rh8O24\n_chemical_formula_sum \"In7 Bi1 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 Bi Bi1 1.0000 0.2448 0.4504 0.7693 1.0000\n In In4 1.0000 0.7342 0.0465 0.2240 1.0000\n In In5 1.0000 0.7658 0.0465 0.7240 1.0000\n In In6 1.0000 0.2658 0.9535 0.7760 1.0000\n In In7 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 0.4604 0.1463 0.2513 1.0000\n O O7 1.0000 0.9604 0.8537 0.2487 1.0000\n O O8 1.0000 0.5396 0.8537 0.7487 1.0000\n O O9 1.0000 0.7525 0.9278 0.4726 1.0000\n O O10 1.0000 0.7475 0.9278 0.9726 1.0000\n O O11 1.0000 0.2475 0.0722 0.5274 1.0000\n O O12 1.0000 0.2525 0.0722 0.0274 1.0000\n O O13 1.0000 0.0961 0.2227 0.2483 1.0000\n O O14 1.0000 0.4039 0.2227 0.7483 1.0000\n O O15 1.0000 0.9039 0.7773 0.7517 1.0000\n O O16 1.0000 0.5961 0.7773 0.2517 1.0000\n O O17 1.0000 0.7493 0.4252 0.6017 1.0000\n O O18 1.0000 0.7507 0.4252 0.1017 1.0000\n O O19 1.0000 0.2507 0.5748 0.3983 1.0000\n O O20 1.0000 0.2493 0.5748 0.8983 1.0000\n O O21 1.0000 0.9023 0.2819 0.4657 1.0000\n O O22 1.0000 0.5977 0.2819 0.9657 1.0000\n O O23 1.0000 0.0977 0.7181 0.5343 1.0000\n O O24 1.0000 0.4023 0.7181 0.0343 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3882a395-9b56-4b70-a4f7-1edf78518f66", "mp_id": "mp-1203746", "action_prompt": "Change the atom at index 44 into Hf in the cif file. The indices of atoms are started from 0.", "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 As4S4Xe4N4F28HfF11\n_chemical_formula_sum \"As4 S4 Xe4 N4 F39 Hf1\"\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 Hf Hf1 1.0000 0.9737 0.1236 0.1371 1.0000\n F F29 1.0000 0.8764 0.0263 0.3629 1.0000\n F F30 1.0000 0.0263 0.8764 0.8629 1.0000\n F F31 1.0000 0.1236 0.9737 0.6371 1.0000\n F F32 1.0000 0.3715 0.8807 0.0928 1.0000\n F F33 1.0000 0.1193 0.6285 0.4072 1.0000\n F F34 1.0000 0.6285 0.1193 0.9072 1.0000\n F F35 1.0000 0.8807 0.3715 0.5928 1.0000\n F F36 1.0000 0.9981 0.1379 0.9595 1.0000\n F F37 1.0000 0.8621 0.0019 0.5405 1.0000\n F F38 1.0000 0.0019 0.8621 0.0405 1.0000\n F F39 1.0000 0.1379 0.9981 0.4595 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "318ef362-2b6b-4f53-8146-91ad8543a56b", "mp_id": "mp-1203808", "action_prompt": "Change the atom at index 94 into Sm in the cif file. The indices of atoms are started from 0.", "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 Mg17Si20O57SmO2\n_chemical_formula_sum \"Mg17 Si20 O59 Sm1\"\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 0.1442 0.8456 0.6008 1.0000\n O O14 1.0000 0.2549 0.1544 0.6008 1.0000\n O O15 1.0000 0.8558 0.1544 0.3992 1.0000\n O O16 1.0000 0.7451 0.8456 0.3992 1.0000\n O O17 1.0000 0.2506 0.6150 0.6716 1.0000\n O O18 1.0000 0.0777 0.3850 0.6716 1.0000\n O O19 1.0000 0.7494 0.3850 0.3284 1.0000\n O O20 1.0000 0.9223 0.6150 0.3284 1.0000\n O O21 1.0000 0.8326 0.8486 0.6994 1.0000\n O O22 1.0000 0.4680 0.1514 0.6994 1.0000\n O O23 1.0000 0.1674 0.1514 0.3006 1.0000\n O O24 1.0000 0.5320 0.8486 0.3006 1.0000\n O O25 1.0000 0.3187 0.8520 0.7043 1.0000\n O O26 1.0000 0.9770 0.1480 0.7043 1.0000\n O O27 1.0000 0.6813 0.1480 0.2957 1.0000\n O O28 1.0000 0.0230 0.8520 0.2957 1.0000\n O O29 1.0000 0.7163 0.6228 0.7410 1.0000\n O O30 1.0000 0.5426 0.3772 0.7410 1.0000\n O O31 1.0000 0.2837 0.3772 0.2590 1.0000\n O O32 1.0000 0.4574 0.6228 0.2590 1.0000\n O O33 1.0000 0.4931 0.8817 0.7970 1.0000\n O O34 1.0000 0.7099 0.1183 0.7970 1.0000\n O O35 1.0000 0.5069 0.1183 0.2030 1.0000\n O O36 1.0000 0.2901 0.8817 0.2030 1.0000\n O O37 1.0000 0.9598 0.9344 0.0000 1.0000\n O O38 1.0000 0.0402 0.0656 0.0000 1.0000\n O O39 1.0000 0.4522 0.8878 0.9296 1.0000\n O O40 1.0000 0.6182 0.1122 0.9296 1.0000\n O O41 1.0000 0.5478 0.1122 0.0704 1.0000\n O O42 1.0000 0.3818 0.8878 0.0704 1.0000\n O O43 1.0000 0.9816 0.8764 0.8581 1.0000\n O O44 1.0000 0.1603 0.1236 0.8581 1.0000\n O O45 1.0000 0.0184 0.1236 0.1419 1.0000\n O O46 1.0000 0.8397 0.8764 0.1419 1.0000\n O O47 1.0000 0.2104 0.6165 0.8037 1.0000\n O O48 1.0000 0.9859 0.3835 0.8037 1.0000\n O O49 1.0000 0.7896 0.3835 0.1963 1.0000\n O O50 1.0000 0.0141 0.6165 0.1963 1.0000\n O O51 1.0000 0.3548 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 Sm Sm1 1.0000 0.7488 0.6510 0.1028 1.0000\n O O58 1.0000 0.5662 0.6610 0.0000 1.0000\n O O59 1.0000 0.4338 0.3390 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9731827a-9104-4450-8406-0da244d074e1", "mp_id": "mp-1203996", "action_prompt": "Change the atom at index 67 into Zr in the cif file. The indices of atoms are started from 0.", "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 Sn4H20C16N4O23ZrO2\n_chemical_formula_sum \"Sn4 H20 C16 N4 O25 Zr1\"\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 0.5167 0.1214 0.8591 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 Zr Zr1 1.0000 0.9066 0.2430 0.6264 1.0000\n O O24 1.0000 0.0000 0.2338 0.2500 1.0000\n O O25 1.0000 0.0000 0.7662 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "09e0a863-5736-42a0-ae62-eb390ff58476", "mp_id": "mp-1204064", "action_prompt": "Change the atom at index 34 into Db in the cif file. The indices of atoms are started from 0.", "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 Cu6Ag10P8O10DbO21\n_chemical_formula_sum \"Cu6 Ag10 P8 O31 Db1\"\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 0.5164 0.0492 0.8791 1.0000\n P P2 1.0000 0.9508 0.4836 0.6209 1.0000\n P P3 1.0000 0.4836 0.9508 0.1209 1.0000\n P P4 1.0000 0.0492 0.5164 0.3791 1.0000\n P P5 1.0000 0.1963 0.8195 0.8977 1.0000\n P P6 1.0000 0.1805 0.8037 0.6023 1.0000\n P P7 1.0000 0.8037 0.1805 0.1023 1.0000\n P P8 1.0000 0.8195 0.1963 0.3977 1.0000\n O O1 1.0000 0.6386 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 Db Db1 1.0000 0.8005 0.6977 0.0981 1.0000\n O O11 1.0000 0.3023 0.1995 0.4019 1.0000\n O O12 1.0000 0.5869 0.9883 0.7883 1.0000\n O O13 1.0000 0.0117 0.4131 0.7117 1.0000\n O O14 1.0000 0.4131 0.0117 0.2117 1.0000\n O O15 1.0000 0.9883 0.5869 0.2883 1.0000\n O O16 1.0000 0.8857 0.1230 0.9050 1.0000\n O O17 1.0000 0.8770 0.1143 0.5950 1.0000\n O O18 1.0000 0.1143 0.8770 0.0950 1.0000\n O O19 1.0000 0.1230 0.8857 0.4050 1.0000\n O O20 1.0000 0.3595 0.8008 0.9228 1.0000\n O O21 1.0000 0.1992 0.6405 0.5772 1.0000\n O O22 1.0000 0.6405 0.1992 0.0772 1.0000\n O O23 1.0000 0.8008 0.3595 0.4228 1.0000\n O O24 1.0000 0.2193 0.6266 0.9560 1.0000\n O O25 1.0000 0.3734 0.7807 0.5440 1.0000\n O O26 1.0000 0.7807 0.3734 0.0440 1.0000\n O O27 1.0000 0.6266 0.2193 0.4560 1.0000\n O O28 1.0000 0.3068 0.7718 0.8017 1.0000\n O O29 1.0000 0.2282 0.6932 0.6983 1.0000\n O O30 1.0000 0.6932 0.2282 0.1983 1.0000\n O O31 1.0000 0.7718 0.3068 0.3017 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b2047320-78e0-4f59-90bc-4821abad16a1", "mp_id": "mp-1204087", "action_prompt": "Change the atom at index 31 into W in the cif file. The indices of atoms are started from 0.", "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 K6Mg25WMg10Sn22\n_chemical_formula_sum \"K6 Mg35 W1 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 0.8782 0.1471 0.0836 1.0000\n Mg Mg10 1.0000 0.1471 0.2689 0.5836 1.0000\n Mg Mg11 1.0000 0.7311 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 W W1 1.0000 0.3770 0.4340 0.0837 1.0000\n Mg Mg26 1.0000 0.5660 0.9430 0.0837 1.0000\n Mg Mg27 1.0000 0.9430 0.3770 0.5837 1.0000\n Mg Mg28 1.0000 0.6230 0.5660 0.5837 1.0000\n Mg Mg29 1.0000 0.4340 0.0570 0.5837 1.0000\n Mg Mg30 1.0000 0.9430 0.3770 0.9163 1.0000\n Mg Mg31 1.0000 0.6230 0.5660 0.9163 1.0000\n Mg Mg32 1.0000 0.4340 0.0570 0.9163 1.0000\n Mg Mg33 1.0000 0.0570 0.6230 0.4163 1.0000\n Mg Mg34 1.0000 0.3770 0.4340 0.4163 1.0000\n Mg Mg35 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": "ChangeAtomAction", "problem_id": "9ed4318c-6671-4c67-b638-f5055453b98f", "mp_id": "mp-1204178", "action_prompt": "Change the atom at index 39 into Rf in the cif file. The indices of atoms are started from 0.", "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 Cs8As4H20O7RfO16\n_chemical_formula_sum \"Cs8 As4 H20 O23 Rf1\"\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 Rf Rf1 1.0000 0.5709 0.7454 0.0772 1.0000\n O O8 1.0000 0.6516 0.0618 0.2804 1.0000\n O O9 1.0000 0.3484 0.4382 0.7804 1.0000\n O O10 1.0000 0.3484 0.9382 0.7196 1.0000\n O O11 1.0000 0.6516 0.5618 0.2196 1.0000\n O O12 1.0000 0.9258 0.2417 0.4238 1.0000\n O O13 1.0000 0.0742 0.2583 0.9238 1.0000\n O O14 1.0000 0.0742 0.7583 0.5762 1.0000\n O O15 1.0000 0.9258 0.7417 0.0762 1.0000\n O O16 1.0000 0.2101 0.9496 0.4103 1.0000\n O O17 1.0000 0.7899 0.5504 0.9103 1.0000\n O O18 1.0000 0.7899 0.0504 0.5897 1.0000\n O O19 1.0000 0.2101 0.4496 0.0897 1.0000\n O O20 1.0000 0.2869 0.0474 0.0865 1.0000\n O O21 1.0000 0.7131 0.4526 0.5865 1.0000\n O O22 1.0000 0.7131 0.9526 0.9135 1.0000\n O O23 1.0000 0.2869 0.5474 0.4135 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "258fed36-5a8f-4df7-b0e9-050feec12d2f", "mp_id": "mp-1204195", "action_prompt": "Change the atom at index 4 into Sr in the cif file. The indices of atoms are started from 0.", "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 U4SrUFe30P19\n_chemical_formula_sum \"U5 Sr1 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 Sr Sr1 1.0000 0.9011 0.5000 0.2957 1.0000\n U U5 1.0000 0.7042 0.5000 0.6053 1.0000\n Fe Fe1 1.0000 0.5355 0.0000 0.0760 1.0000\n Fe Fe2 1.0000 0.9240 0.0000 0.4595 1.0000\n Fe Fe3 1.0000 0.5405 0.0000 0.4645 1.0000\n Fe Fe4 1.0000 0.0290 0.0000 0.8911 1.0000\n Fe Fe5 1.0000 0.1089 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": "ChangeAtomAction", "problem_id": "71f3decb-455f-468e-977e-b492484e9db0", "mp_id": "mp-1204482", "action_prompt": "Change the atom at index 14 into Ar in the cif file. The indices of atoms are started from 0.", "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 Cs4Cr2H8ArF19\n_chemical_formula_sum \"Cs4 Cr2 H8 Ar1 F19\"\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 Ar Ar1 1.0000 0.2606 0.4243 0.4447 1.0000\n F F1 1.0000 0.2394 0.9243 0.9447 1.0000\n F F2 1.0000 0.7394 0.5757 0.5553 1.0000\n F F3 1.0000 0.7606 0.0757 0.0553 1.0000\n F F4 1.0000 0.5355 0.3026 0.5618 1.0000\n F F5 1.0000 0.9645 0.8026 0.0618 1.0000\n F F6 1.0000 0.4645 0.6974 0.4382 1.0000\n F F7 1.0000 0.0355 0.1974 0.9382 1.0000\n F F8 1.0000 0.4108 0.6290 0.6808 1.0000\n F F9 1.0000 0.0892 0.1290 0.1808 1.0000\n F F10 1.0000 0.5892 0.3710 0.3192 1.0000\n F F11 1.0000 0.9108 0.8710 0.8192 1.0000\n F F12 1.0000 0.2257 0.4835 0.8230 1.0000\n F F13 1.0000 0.2743 0.9835 0.3230 1.0000\n F F14 1.0000 0.7743 0.5165 0.1770 1.0000\n F F15 1.0000 0.7257 0.0165 0.6770 1.0000\n F F16 1.0000 0.5050 0.2344 0.9709 1.0000\n F F17 1.0000 0.9950 0.7344 0.4709 1.0000\n F F18 1.0000 0.4950 0.7656 0.0291 1.0000\n F F19 1.0000 0.0050 0.2656 0.5291 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "88c15880-1f91-424f-8c24-bc482dd8762f", "mp_id": "mp-1204573", "action_prompt": "Change the atom at index 61 into Y in the cif file. The indices of atoms are started from 0.", "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 Cu12P32Se17YSe6I12\n_chemical_formula_sum \"Cu12 P32 Se23 Y1 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 0.9831 0.7790 0.1744 1.0000\n Se Se12 1.0000 0.4831 0.7210 0.3256 1.0000\n Se Se13 1.0000 0.9831 0.7790 0.3256 1.0000\n Se Se14 1.0000 0.4831 0.7210 0.1744 1.0000\n Se Se15 1.0000 0.0169 0.2210 0.8256 1.0000\n Se Se16 1.0000 0.5169 0.2790 0.6744 1.0000\n Se Se17 1.0000 0.2344 0.9426 0.6293 1.0000\n Y Y1 1.0000 0.7344 0.5574 0.8707 1.0000\n Se Se18 1.0000 0.7656 0.0574 0.1293 1.0000\n Se Se19 1.0000 0.2656 0.4426 0.3707 1.0000\n Se Se20 1.0000 0.7656 0.0574 0.3707 1.0000\n Se Se21 1.0000 0.2656 0.4426 0.1293 1.0000\n Se Se22 1.0000 0.2344 0.9426 0.8707 1.0000\n Se Se23 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": "ChangeAtomAction", "problem_id": "760eea50-c1f6-47c4-9d97-5ee8d6bb8c57", "mp_id": "mp-1204620", "action_prompt": "Change the atom at index 23 into N in the cif file. The indices of atoms are started from 0.", "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 Zn4H19NH16C16N12O24\n_chemical_formula_sum \"Zn4 H35 N13 C16 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 N N1 1.0000 0.3324 0.9190 0.9269 1.0000\n H H20 1.0000 0.9261 0.8780 0.2446 1.0000\n H H21 1.0000 0.9261 0.6220 0.2554 1.0000\n H H22 1.0000 0.5739 0.3780 0.2554 1.0000\n H H23 1.0000 0.5739 0.1220 0.2446 1.0000\n H H24 1.0000 0.0739 0.1220 0.7554 1.0000\n H H25 1.0000 0.0739 0.3780 0.7446 1.0000\n H H26 1.0000 0.4261 0.6220 0.7446 1.0000\n H H27 1.0000 0.4261 0.8780 0.7554 1.0000\n H H28 1.0000 0.8145 0.9392 0.4661 1.0000\n H H29 1.0000 0.8145 0.5608 0.0339 1.0000\n H H30 1.0000 0.6855 0.4392 0.0339 1.0000\n H H31 1.0000 0.6855 0.0608 0.4661 1.0000\n H H32 1.0000 0.1855 0.0608 0.5339 1.0000\n H H33 1.0000 0.1855 0.4392 0.9661 1.0000\n H H34 1.0000 0.3145 0.5608 0.9661 1.0000\n H H35 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 N2 1.0000 0.8452 0.9267 0.1859 1.0000\n N N3 1.0000 0.8452 0.5733 0.3141 1.0000\n N N4 1.0000 0.6548 0.4267 0.3141 1.0000\n N N5 1.0000 0.6548 0.0733 0.1859 1.0000\n N N6 1.0000 0.1548 0.0733 0.8141 1.0000\n N N7 1.0000 0.1548 0.4267 0.6859 1.0000\n N N8 1.0000 0.3452 0.5733 0.6859 1.0000\n N N9 1.0000 0.3452 0.9267 0.8141 1.0000\n N N10 1.0000 0.2500 0.0000 0.5911 1.0000\n N N11 1.0000 0.2500 0.5000 0.9089 1.0000\n N N12 1.0000 0.7500 0.0000 0.4089 1.0000\n N N13 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": "ChangeAtomAction", "problem_id": "84ae1d26-56f0-464f-8f57-48fc9ec4dcc1", "mp_id": "mp-1204800", "action_prompt": "Change the atom at index 31 into Be in the cif file. The indices of atoms are started from 0.", "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 Dy6Ge25BeOs8\n_chemical_formula_sum \"Dy6 Ge25 Be1 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 0.5000 0.7950 0.3563 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 Be Be1 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": "ChangeAtomAction", "problem_id": "c1c033b8-9f6c-457e-b649-f927d69d57e6", "mp_id": "mp-1205388", "action_prompt": "Change the atom at index 4 into Db in the cif file. The indices of atoms are started from 0.", "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 Rb4DbPd5S8\n_chemical_formula_sum \"Rb4 Db1 Pd5 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 0.7040 0.2500 0.5920 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 Db Db1 1.0000 0.1250 0.2500 0.7500 1.0000\n Pd Pd1 1.0000 0.8750 0.7500 0.2500 1.0000\n Pd Pd2 1.0000 0.8754 0.2500 0.2491 1.0000\n Pd Pd3 1.0000 0.3746 0.2500 0.2509 1.0000\n Pd Pd4 1.0000 0.1246 0.7500 0.7509 1.0000\n Pd Pd5 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": "ChangeAtomAction", "problem_id": "4a6e77f6-2160-4af7-8463-89689316c662", "mp_id": "mp-1205391", "action_prompt": "Change the atom at index 4 into Bi in the cif file. The indices of atoms are started from 0.", "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 Ta4BiSb3O16\n_chemical_formula_sum \"Ta4 Bi1 Sb3 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 Bi Bi1 1.0000 0.1974 0.2500 0.0000 1.0000\n Sb Sb1 1.0000 0.3026 0.2500 0.5000 1.0000\n Sb Sb2 1.0000 0.6974 0.7500 0.5000 1.0000\n Sb Sb3 1.0000 0.8026 0.7500 0.0000 1.0000\n O O1 1.0000 0.0822 0.5793 0.0948 1.0000\n O O2 1.0000 0.4178 0.9207 0.5948 1.0000\n O O3 1.0000 0.5822 0.4207 0.5948 1.0000\n O O4 1.0000 0.9178 0.0793 0.0948 1.0000\n O O5 1.0000 0.4923 0.3494 0.1982 1.0000\n O O6 1.0000 0.0077 0.1506 0.6982 1.0000\n O O7 1.0000 0.9923 0.6506 0.6982 1.0000\n O O8 1.0000 0.5077 0.8494 0.1982 1.0000\n O O9 1.0000 0.0077 0.3494 0.3018 1.0000\n O O10 1.0000 0.4923 0.1506 0.8018 1.0000\n O O11 1.0000 0.5077 0.6506 0.8018 1.0000\n O O12 1.0000 0.9923 0.8494 0.3018 1.0000\n O O13 1.0000 0.4178 0.5793 0.4052 1.0000\n O O14 1.0000 0.0822 0.9207 0.9052 1.0000\n O O15 1.0000 0.9178 0.4207 0.9052 1.0000\n O O16 1.0000 0.5822 0.0793 0.4052 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "51a4db94-6040-4ca2-8770-b459c47564cf", "mp_id": "mp-1205393", "action_prompt": "Change the atom at index 13 into Ba in the cif file. The indices of atoms are started from 0.", "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 Al4O9BaO2\n_chemical_formula_sum \"Al4 O11 Ba1\"\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 0.6682 0.6672 0.9999 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 Ba Ba1 1.0000 0.9912 0.5993 0.0985 1.0000\n O O10 1.0000 0.4007 0.0088 0.4015 1.0000\n O O11 1.0000 0.0088 0.4007 0.9015 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "991c92f7-8b57-462d-83fa-d39cb505da2d", "mp_id": "mp-1205503", "action_prompt": "Change the atom at index 4 into Ce in the cif file. The indices of atoms are started from 0.", "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 Ta2Sn2CeSnS4\n_chemical_formula_sum \"Ta2 Sn3 Ce1 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 Ce Ce1 1.0000 0.3333 0.6667 0.4397 1.0000\n Sn Sn3 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 0.3333 0.6667 0.8149 1.0000\n S S4 1.0000 0.6667 0.3333 0.1851 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bb9f25f0-62db-47d1-a059-18e78d1da4d7", "mp_id": "mp-1205523", "action_prompt": "Change the atom at index 2 into Ru in the cif file. The indices of atoms are started from 0.", "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 Sc2RuScCo2Ge4\n_chemical_formula_sum \"Sc3 Ru1 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 Ru Ru1 1.0000 0.8195 0.8195 0.1065 1.0000\n Sc Sc3 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 0.6482 0.6482 0.4255 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": "ChangeAtomAction", "problem_id": "35d9f390-58ac-4442-96b2-d9bc5fafa849", "mp_id": "mp-1205660", "action_prompt": "Change the atom at index 9 into Br in the cif file. The indices of atoms are started from 0.", "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 NaInN2F5Br\n_chemical_formula_sum \"Na1 In1 N2 F5 Br1\"\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2500 0.2500 0.2500 1.0000\n N N2 1.0000 0.7500 0.7500 0.7500 1.0000\n F F1 1.0000 0.7587 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 Br Br1 1.0000 0.7587 0.7587 0.2413 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "078f8b05-78a9-40b2-8ccf-35033a7af0a0", "mp_id": "mp-1205745", "action_prompt": "Change the atom at index 8 into Fm in the cif file. The indices of atoms are started from 0.", "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 Er4Mg2Cu2FmCu\n_chemical_formula_sum \"Er4 Mg2 Cu3 Fm1\"\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.5000 0.1702 0.6702 1.0000\n Er Er2 1.0000 0.5000 0.8298 0.3298 1.0000\n Er Er3 1.0000 0.5000 0.3298 0.1702 1.0000\n Er Er4 1.0000 0.5000 0.6702 0.8298 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.0000 0.6223 0.1223 1.0000\n Cu Cu2 1.0000 0.0000 0.3777 0.8777 1.0000\n Fm Fm1 1.0000 0.0000 0.8777 0.6223 1.0000\n Cu Cu3 1.0000 0.0000 0.1223 0.3777 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4a77b103-2d21-4638-b007-b924504196ee", "mp_id": "mp-1205771", "action_prompt": "Change the atom at index 1 into Ru in the cif file. The indices of atoms are started from 0.", "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 URuFe4Si2C2\n_chemical_formula_sum \"U1 Ru1 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 Ru Ru1 1.0000 0.4395 0.5605 0.7500 1.0000\n Fe Fe1 1.0000 0.8363 0.1637 0.0543 1.0000\n Fe Fe2 1.0000 0.1637 0.8363 0.9457 1.0000\n Fe Fe3 1.0000 0.1637 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": "ChangeAtomAction", "problem_id": "0e16dc58-2c86-42e4-ab5f-62ea408fd358", "mp_id": "mp-1206201", "action_prompt": "Change the atom at index 3 into Am in the cif file. The indices of atoms are started from 0.", "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 Gd3AmCo4I2\n_chemical_formula_sum \"Gd3 Am1 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 Am Am1 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 0.6667 0.3333 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4113de7a-2eaa-4fec-b978-69c5a64e32e1", "mp_id": "mp-1206250", "action_prompt": "Change the atom at index 7 into Rh in the cif file. The indices of atoms are started from 0.", "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 La4Cd2PdRhPd2\n_chemical_formula_sum \"La4 Cd2 Pd3 Rh1\"\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 Rh Rh1 1.0000 0.8732 0.3732 0.0000 1.0000\n Pd Pd2 1.0000 0.6268 0.8732 0.0000 1.0000\n Pd Pd3 1.0000 0.3732 0.1268 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f94a1a9a-5455-4186-aa11-6911d8b2e18c", "mp_id": "mp-1206569", "action_prompt": "Change the atom at index 5 into Ts in the cif file. The indices of atoms are started from 0.", "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 Tm4MgTsSi4\n_chemical_formula_sum \"Tm4 Mg1 Ts1 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 0.8219 0.3219 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 Ts Ts1 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": "ChangeAtomAction", "problem_id": "0f368374-00e3-4b81-bee4-93d3942258d9", "mp_id": "mp-1206737", "action_prompt": "Change the atom at index 4 into Pb in the cif file. The indices of atoms are started from 0.", "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 NaSr2RePbO5\n_chemical_formula_sum \"Na1 Sr2 Re1 Pb1 O5\"\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 Pb Pb1 1.0000 0.7694 0.2306 0.2306 1.0000\n O O1 1.0000 0.2306 0.7694 0.7694 1.0000\n O O2 1.0000 0.2306 0.7694 0.2306 1.0000\n O O3 1.0000 0.7694 0.2306 0.7694 1.0000\n O O4 1.0000 0.2306 0.2306 0.7694 1.0000\n O O5 1.0000 0.7694 0.7694 0.2306 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d30dc10d-dc87-4802-a3c2-a3eabbf8ecca", "mp_id": "mp-1207144", "action_prompt": "Change the atom at index 4 into Xe in the cif file. The indices of atoms are started from 0.", "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 Sm4XeMgPd4\n_chemical_formula_sum \"Sm4 Xe1 Mg1 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 Xe Xe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 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 0.3701 0.1299 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3ce6011d-aa6d-473b-9d69-1ee0dcbbdbbd", "mp_id": "mp-1207398", "action_prompt": "Change the atom at index 5 into Pm in the cif file. The indices of atoms are started from 0.", "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 Zr5PmBe15Pd8\n_chemical_formula_sum \"Zr5 Pm1 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 Pm Pm1 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 0.0256 0.3248 0.3248 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": "ChangeAtomAction", "problem_id": "8a0b75bc-7743-4f5a-a045-acb16ec8774b", "mp_id": "mp-1207522", "action_prompt": "Change the atom at index 13 into Yb in the cif file. The indices of atoms are started from 0.", "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 Yb4P4O5YbO2\n_chemical_formula_sum \"Yb5 P4 O7\"\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 0.8249 0.5802 0.1604 1.0000\n O O5 1.0000 0.4198 0.6645 0.8396 1.0000\n Yb Yb5 1.0000 0.3355 0.5802 0.1604 1.0000\n O O6 1.0000 0.8302 0.5749 0.6604 1.0000\n O O7 1.0000 0.8302 0.0855 0.6604 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6563a890-294b-44c7-a9a6-04bb4cf9d80b", "mp_id": "mp-1207549", "action_prompt": "Change the atom at index 2 into Zn in the cif file. The indices of atoms are started from 0.", "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 Zn3Ru3Br14N12\n_chemical_formula_sum \"Zn3 Ru3 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 Zn Zn3 1.0000 0.7149 0.1731 0.7500 1.0000\n Ru Ru1 1.0000 0.2851 0.8269 0.2500 1.0000\n Ru Ru2 1.0000 0.8564 0.8463 0.7500 1.0000\n Ru Ru3 1.0000 0.1436 0.1537 0.2500 1.0000\n Br Br1 1.0000 0.0336 0.1036 0.7500 1.0000\n Br Br2 1.0000 0.9664 0.8964 0.2500 1.0000\n Br Br3 1.0000 0.6385 0.5789 0.4381 1.0000\n Br Br4 1.0000 0.3615 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": "ChangeAtomAction", "problem_id": "77d0a7e8-68d4-4657-b5d2-786adb36b9b1", "mp_id": "mp-1207596", "action_prompt": "Change the atom at index 5 into N in the cif file. The indices of atoms are started from 0.", "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 Yb2Al3NAl2C6\n_chemical_formula_sum \"Yb2 Al5 N1 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 N N1 1.0000 0.6667 0.3333 0.8673 1.0000\n Al Al4 1.0000 0.6667 0.3333 0.6327 1.0000\n Al Al5 1.0000 0.3333 0.6667 0.3673 1.0000\n C C1 1.0000 0.3333 0.6667 0.5910 1.0000\n C C2 1.0000 0.6667 0.3333 0.4090 1.0000\n C C3 1.0000 0.6667 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": "ChangeAtomAction", "problem_id": "b164a1a9-f285-4448-8f4a-7eea941d4706", "mp_id": "mp-1207733", "action_prompt": "Change the atom at index 9 into V in the cif file. The indices of atoms are started from 0.", "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 Y4Cr4GeVGe2O20\n_chemical_formula_sum \"Y4 Cr4 Ge3 V1 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 0.5000 0.1434 0.8265 1.0000\n Y Y4 1.0000 0.5000 0.8566 0.1735 1.0000\n Cr Cr1 1.0000 0.2495 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.7505 0.0000 0.5000 1.0000\n Cr Cr3 1.0000 0.7505 0.5000 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 V V1 1.0000 0.0000 0.8827 0.8556 1.0000\n Ge Ge2 1.0000 0.0000 0.3826 0.6444 1.0000\n Ge Ge3 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": "ChangeAtomAction", "problem_id": "1fca8740-10b4-432b-b40d-26bbea7305ae", "mp_id": "mp-1207797", "action_prompt": "Change the atom at index 12 into Ar in the cif file. The indices of atoms are started from 0.", "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 Y3Ga9ArCu\n_chemical_formula_sum \"Y3 Ga9 Ar1 Cu1\"\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3193 0.3193 0.0000 1.0000\n Y Y2 1.0000 0.6807 0.6807 0.0000 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.7098 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 Ar Ar1 1.0000 0.7196 0.5000 0.2196 1.0000\n Cu Cu1 1.0000 0.2804 0.5000 0.7804 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c2602c71-1cba-42fb-bebe-229cfd504645", "mp_id": "mp-1207993", "action_prompt": "Change the atom at index 3 into Fr in the cif file. The indices of atoms are started from 0.", "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 Tm3FrTm6Ga6\n_chemical_formula_sum \"Tm9 Fr1 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 Fr Fr1 1.0000 0.1855 0.8145 0.0000 1.0000\n Tm Tm4 1.0000 0.5053 0.7460 0.2650 1.0000\n Tm Tm5 1.0000 0.4947 0.2540 0.7350 1.0000\n Tm Tm6 1.0000 0.2540 0.4947 0.7350 1.0000\n Tm Tm7 1.0000 0.7460 0.5053 0.2650 1.0000\n Tm Tm8 1.0000 0.2686 0.2686 0.2254 1.0000\n Tm Tm9 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 0.0974 0.5019 0.2895 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4fdd5de7-7ef2-40b9-8ac3-7d4b60366969", "mp_id": "mp-1208058", "action_prompt": "Change the atom at index 14 into Si in the cif file. The indices of atoms are started from 0.", "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 Tl2Bi6F6SiF13\n_chemical_formula_sum \"Tl2 Bi6 F19 Si1\"\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tl Tl2 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7593 0.2407 0.2407 1.0000\n Bi Bi2 1.0000 0.2407 0.7593 0.7593 1.0000\n Bi Bi3 1.0000 0.2407 0.7593 0.2407 1.0000\n Bi Bi4 1.0000 0.7593 0.2407 0.7593 1.0000\n Bi Bi5 1.0000 0.2407 0.2407 0.7593 1.0000\n Bi Bi6 1.0000 0.7593 0.7593 0.2407 1.0000\n F F1 1.0000 0.8289 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 Si Si1 1.0000 0.5000 0.1711 0.5000 1.0000\n F F7 1.0000 0.8289 0.5000 0.1711 1.0000\n F F8 1.0000 0.5000 0.5000 0.8289 1.0000\n F F9 1.0000 0.5000 0.5000 0.1711 1.0000\n F F10 1.0000 0.1711 0.8289 0.5000 1.0000\n F F11 1.0000 0.8289 0.1711 0.5000 1.0000\n F F12 1.0000 0.1133 0.1133 0.1133 1.0000\n F F13 1.0000 0.8867 0.8867 0.8867 1.0000\n F F14 1.0000 0.1133 0.1133 0.6601 1.0000\n F F15 1.0000 0.1133 0.6601 0.1133 1.0000\n F F16 1.0000 0.8867 0.8867 0.3399 1.0000\n F F17 1.0000 0.8867 0.3399 0.8867 1.0000\n F F18 1.0000 0.6601 0.1133 0.1133 1.0000\n F F19 1.0000 0.3399 0.8867 0.8867 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "96dc54fc-f447-4848-8d56-7315fde5ec3f", "mp_id": "mp-1208219", "action_prompt": "Change the atom at index 4 into Ir in the cif file. The indices of atoms are started from 0.", "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 Tl4IrTl7Sn4I20\n_chemical_formula_sum \"Tl11 Ir1 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 Ir Ir1 1.0000 0.7250 0.2929 0.0528 1.0000\n Tl Tl5 1.0000 0.7750 0.7071 0.5528 1.0000\n Tl Tl6 1.0000 0.2749 0.7929 0.4472 1.0000\n Tl Tl7 1.0000 0.2250 0.2071 0.9472 1.0000\n Tl Tl8 1.0000 0.0849 0.6688 0.0248 1.0000\n Tl Tl9 1.0000 0.4151 0.3312 0.5248 1.0000\n Tl Tl10 1.0000 0.9151 0.1688 0.4752 1.0000\n Tl Tl11 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 0.4244 0.5044 0.9772 1.0000\n I I7 1.0000 0.9244 0.9956 0.0228 1.0000\n I I8 1.0000 0.5756 0.0044 0.5228 1.0000\n I I9 1.0000 0.2624 0.1507 0.3497 1.0000\n I I10 1.0000 0.2376 0.8493 0.8497 1.0000\n I I11 1.0000 0.7376 0.6507 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": "ChangeAtomAction", "problem_id": "cb7516f3-62c2-4bf2-9f88-0cdd74fbd341", "mp_id": "mp-1208275", "action_prompt": "Change the atom at index 36 into Lr in the cif file. The indices of atoms are started from 0.", "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 Tl8As8O20LrO27\n_chemical_formula_sum \"Tl8 As8 O47 Lr1\"\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 Lr Lr1 1.0000 0.9220 0.5736 0.7804 1.0000\n O O21 1.0000 0.4220 0.4264 0.7196 1.0000\n O O22 1.0000 0.9220 0.0736 0.7196 1.0000\n O O23 1.0000 0.0780 0.9264 0.2804 1.0000\n O O24 1.0000 0.1869 0.5590 0.5260 1.0000\n O O25 1.0000 0.8131 0.4410 0.4740 1.0000\n O O26 1.0000 0.3131 0.0590 0.4740 1.0000\n O O27 1.0000 0.8131 0.9410 0.0260 1.0000\n O O28 1.0000 0.6869 0.9410 0.5260 1.0000\n O O29 1.0000 0.1869 0.0590 0.9740 1.0000\n O O30 1.0000 0.6869 0.4410 0.9740 1.0000\n O O31 1.0000 0.3131 0.5590 0.0260 1.0000\n O O32 1.0000 0.2398 0.8158 0.6777 1.0000\n O O33 1.0000 0.7602 0.1842 0.3223 1.0000\n O O34 1.0000 0.2602 0.3158 0.3223 1.0000\n O O35 1.0000 0.7602 0.6842 0.1777 1.0000\n O O36 1.0000 0.7398 0.6842 0.6777 1.0000\n O O37 1.0000 0.2398 0.3158 0.8223 1.0000\n O O38 1.0000 0.7398 0.1842 0.8223 1.0000\n O O39 1.0000 0.2602 0.8158 0.1777 1.0000\n O O40 1.0000 0.0464 0.8104 0.8012 1.0000\n O O41 1.0000 0.9536 0.1896 0.1988 1.0000\n O O42 1.0000 0.4536 0.3104 0.1988 1.0000\n O O43 1.0000 0.9536 0.6896 0.3012 1.0000\n O O44 1.0000 0.5464 0.6896 0.8012 1.0000\n O O45 1.0000 0.0464 0.3104 0.6988 1.0000\n O O46 1.0000 0.5464 0.1896 0.6988 1.0000\n O O47 1.0000 0.4536 0.8104 0.3012 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "72b2d490-a0d4-4f7b-a495-8c8f872f3dca", "mp_id": "mp-1208331", "action_prompt": "Change the atom at index 3 into Ru in the cif file. The indices of atoms are started from 0.", "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 Tb3RuSb4Ir4\n_chemical_formula_sum \"Tb3 Ru1 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 Ru Ru1 1.0000 0.2500 0.0125 0.3059 1.0000\n Sb Sb1 1.0000 0.2500 0.6788 0.5878 1.0000\n Sb Sb2 1.0000 0.7500 0.3212 0.4122 1.0000\n Sb Sb3 1.0000 0.7500 0.8212 0.0878 1.0000\n Sb Sb4 1.0000 0.2500 0.1788 0.9122 1.0000\n Ir Ir1 1.0000 0.2500 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": "ChangeAtomAction", "problem_id": "b3d9ef58-4ed2-464a-ad33-4b2253701e63", "mp_id": "mp-1208361", "action_prompt": "Change the atom at index 1 into V in the cif file. The indices of atoms are started from 0.", "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 TbVAl20Ru4\n_chemical_formula_sum \"Tb1 V1 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 V V1 1.0000 0.1266 0.8734 0.2500 1.0000\n Al Al1 1.0000 0.6233 0.3767 0.5501 1.0000\n Al Al2 1.0000 0.3767 0.6233 0.4499 1.0000\n Al Al3 1.0000 0.3767 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": "ChangeAtomAction", "problem_id": "06d0024e-abc4-44d0-b0f6-f6d7abd311fb", "mp_id": "mp-1208425", "action_prompt": "Change the atom at index 3 into Sb in the cif file. The indices of atoms are started from 0.", "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 Tl3SbBr16N4\n_chemical_formula_sum \"Tl3 Sb1 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 Sb Sb1 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 0.9286 0.8062 0.4355 1.0000\n Br Br3 1.0000 0.4286 0.8062 0.5645 1.0000\n Br Br4 1.0000 0.4286 0.6938 0.9355 1.0000\n Br Br5 1.0000 0.5714 0.1938 0.4355 1.0000\n Br Br6 1.0000 0.5714 0.3062 0.0645 1.0000\n Br Br7 1.0000 0.0714 0.3062 0.9355 1.0000\n Br Br8 1.0000 0.9286 0.6938 0.0645 1.0000\n Br Br9 1.0000 0.0000 0.1130 0.1996 1.0000\n Br Br10 1.0000 1.0000 0.8870 0.8004 1.0000\n Br Br11 1.0000 0.5000 0.8870 0.1996 1.0000\n Br Br12 1.0000 0.5000 0.6130 0.3004 1.0000\n Br Br13 1.0000 0.5000 0.1130 0.8004 1.0000\n Br Br14 1.0000 0.5000 0.3870 0.6996 1.0000\n Br Br15 1.0000 0.0000 0.3870 0.3004 1.0000\n Br Br16 1.0000 1.0000 0.6130 0.6996 1.0000\n N N1 1.0000 0.1427 0.2500 0.2500 1.0000\n N N2 1.0000 0.8573 0.7500 0.7500 1.0000\n N N3 1.0000 0.3573 0.7500 0.2500 1.0000\n N N4 1.0000 0.6427 0.2500 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b8718d85-c46c-4c77-a659-bbedcbfdbfd9", "mp_id": "mp-1208879", "action_prompt": "Change the atom at index 1 into In in the cif file. The indices of atoms are started from 0.", "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 SnInSn2I4Br4\n_chemical_formula_sum \"Sn3 In1 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 In In1 1.0000 0.7500 0.3895 0.3427 1.0000\n Sn Sn2 1.0000 0.7500 0.8895 0.1573 1.0000\n Sn Sn3 1.0000 0.2500 0.1105 0.8427 1.0000\n I I1 1.0000 0.2500 0.5153 0.1796 1.0000\n I I2 1.0000 0.7500 0.4847 0.8204 1.0000\n I I3 1.0000 0.7500 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": "ChangeAtomAction", "problem_id": "a8140e73-2c07-4fe4-a83b-b58ad5ebcc88", "mp_id": "mp-1209036", "action_prompt": "Change the atom at index 0 into Fm in the cif file. The indices of atoms are started from 0.", "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 FmSc7Sn4Au8\n_chemical_formula_sum \"Fm1 Sc7 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 Fm Fm1 1.0000 0.1510 0.1510 0.0000 1.0000\n Sc Sc1 1.0000 0.8490 0.8490 0.0000 1.0000\n Sc Sc2 1.0000 0.6510 0.3490 0.5000 1.0000\n Sc Sc3 1.0000 0.3490 0.6510 0.5000 1.0000\n Sc Sc4 1.0000 0.6839 0.3161 0.0000 1.0000\n Sc Sc5 1.0000 0.3161 0.6839 0.0000 1.0000\n Sc Sc6 1.0000 0.8161 0.8161 0.5000 1.0000\n Sc Sc7 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": "ChangeAtomAction", "problem_id": "a61b1f14-8085-46f3-84df-00077159477c", "mp_id": "mp-1209206", "action_prompt": "Change the atom at index 11 into Cm in the cif file. The indices of atoms are started from 0.", "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 Rb4V4Cu3CmF24\n_chemical_formula_sum \"Rb4 V4 Cu3 Cm1 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 0.2906 0.7500 0.7563 1.0000\n Cm Cm1 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": "ChangeAtomAction", "problem_id": "15571196-9637-41f9-aed8-1707e67149d9", "mp_id": "mp-1209348", "action_prompt": "Change the atom at index 18 into Sr in the cif file. The indices of atoms are started from 0.", "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 Rb5Tm3I10SrI\n_chemical_formula_sum \"Rb5 Tm3 I11 Sr1\"\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 0.0000 0.4573 0.0000 1.0000\n I I6 1.0000 0.5427 0.5427 0.0000 1.0000\n I I7 1.0000 0.2333 0.4412 0.5000 1.0000\n I I8 1.0000 0.5588 0.7921 0.5000 1.0000\n I I9 1.0000 0.4412 0.2333 0.5000 1.0000\n I I10 1.0000 0.2079 0.7667 0.5000 1.0000\n Sr Sr1 1.0000 0.7921 0.5588 0.5000 1.0000\n I I11 1.0000 0.7667 0.2079 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e787f08f-0042-4683-ab4e-258c76d951fb", "mp_id": "mp-1209483", "action_prompt": "Change the atom at index 11 into Cm in the cif file. The indices of atoms are started from 0.", "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 Rb2LaNb2ClO5CmO\n_chemical_formula_sum \"Rb2 La1 Nb2 Cl1 O6 Cm1\"\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 0.5000 0.8760 1.0000\n O O3 1.0000 0.5000 0.0000 0.1240 1.0000\n O O4 1.0000 0.5000 0.0000 0.8760 1.0000\n O O5 1.0000 0.0000 0.0000 0.2720 1.0000\n Cm Cm1 1.0000 0.0000 0.0000 0.7280 1.0000\n O O6 1.0000 0.0000 0.0000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fd007232-6d8e-42eb-b62d-611bf8573ab7", "mp_id": "mp-1209534", "action_prompt": "Change the atom at index 19 into Ge in the cif file. The indices of atoms are started from 0.", "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 Sr12Sm7GeB16O48\n_chemical_formula_sum \"Sr12 Sm7 Ge1 B16 O48\"\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0286 0.3295 0.4583 1.0000\n Sr Sr2 1.0000 0.9714 0.6705 0.9583 1.0000\n Sr Sr3 1.0000 0.5286 0.1705 0.4583 1.0000\n Sr Sr4 1.0000 0.4714 0.8295 0.9583 1.0000\n Sr Sr5 1.0000 0.1796 0.8480 0.4136 1.0000\n Sr Sr6 1.0000 0.8204 0.1520 0.9136 1.0000\n Sr Sr7 1.0000 0.6796 0.6520 0.4136 1.0000\n Sr Sr8 1.0000 0.3204 0.3480 0.9136 1.0000\n Sr Sr9 1.0000 0.3129 0.3508 0.6644 1.0000\n Sr Sr10 1.0000 0.6871 0.6492 0.1644 1.0000\n Sr Sr11 1.0000 0.8129 0.1492 0.6644 1.0000\n Sr Sr12 1.0000 0.1871 0.8508 0.1644 1.0000\n Sm Sm1 1.0000 0.3181 0.4652 0.2902 1.0000\n Sm Sm2 1.0000 0.6819 0.5348 0.7902 1.0000\n Sm Sm3 1.0000 0.8181 0.0348 0.2902 1.0000\n Sm Sm4 1.0000 0.1819 0.9652 0.7902 1.0000\n Sm Sm5 1.0000 0.0308 0.3295 0.1199 1.0000\n Sm Sm6 1.0000 0.9692 0.6705 0.6199 1.0000\n Sm Sm7 1.0000 0.5308 0.1705 0.1199 1.0000\n Ge Ge1 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": "ChangeAtomAction", "problem_id": "91f873cf-c69c-4f93-85c2-5df1ddab8b77", "mp_id": "mp-1209695", "action_prompt": "Change the atom at index 38 into Au in the cif file. The indices of atoms are started from 0.", "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 Sm38AuSm7Mg8Ni14\n_chemical_formula_sum \"Sm45 Au1 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 Au Au1 1.0000 0.7950 0.5901 0.7818 1.0000\n Sm Sm39 1.0000 0.7950 0.2050 0.7818 1.0000\n Sm Sm40 1.0000 0.2050 0.4099 0.2818 1.0000\n Sm Sm41 1.0000 0.4099 0.2050 0.7818 1.0000\n Sm Sm42 1.0000 0.2050 0.7950 0.2818 1.0000\n Sm Sm43 1.0000 0.5901 0.7950 0.2818 1.0000\n Sm Sm44 1.0000 0.6667 0.3333 0.6447 1.0000\n Sm Sm45 1.0000 0.3333 0.6667 0.1447 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": "ChangeAtomAction", "problem_id": "2c9c590f-7da7-4161-9275-f069f0a1b02e", "mp_id": "mp-1210015", "action_prompt": "Change the atom at index 3 into Og in the cif file. The indices of atoms are started from 0.", "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 NiPtCOgC4N6\n_chemical_formula_sum \"Ni1 Pt1 C5 Og1 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 Og Og1 1.0000 0.1933 0.8067 0.8067 1.0000\n C C2 1.0000 0.1933 0.8067 0.1933 1.0000\n C C3 1.0000 0.8067 0.1933 0.8067 1.0000\n C C4 1.0000 0.1933 0.1933 0.8067 1.0000\n C C5 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": "ChangeAtomAction", "problem_id": "ac8f2912-1878-4df6-829b-817968677c68", "mp_id": "mp-1210035", "action_prompt": "Change the atom at index 10 into Bi in the cif file. The indices of atoms are started from 0.", "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 Nd4Co2Ru2O2BiO9\n_chemical_formula_sum \"Nd4 Co2 Ru2 O11 Bi1\"\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 0.8041 0.2522 0.0492 1.0000\n Bi Bi1 1.0000 0.6959 0.2522 0.5492 1.0000\n O O3 1.0000 0.3041 0.7478 0.4508 1.0000\n O O4 1.0000 0.7054 0.8654 0.9447 1.0000\n O O5 1.0000 0.2946 0.1346 0.0553 1.0000\n O O6 1.0000 0.2054 0.1346 0.5553 1.0000\n O O7 1.0000 0.7946 0.8654 0.4447 1.0000\n O O8 1.0000 0.0327 0.3478 0.7533 1.0000\n O O9 1.0000 0.9673 0.6522 0.2467 1.0000\n O O10 1.0000 0.5327 0.6522 0.7467 1.0000\n O O11 1.0000 0.4673 0.3478 0.2533 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3510bc6c-469d-40de-b25d-111796420bf1", "mp_id": "mp-1210161", "action_prompt": "Change the atom at index 15 into Ra in the cif file. The indices of atoms are started from 0.", "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 Na2Sc2W4O7RaO8\n_chemical_formula_sum \"Na2 Sc2 W4 O15 Ra1\"\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 0.2500 0.3281 0.0000 1.0000\n W W1 1.0000 0.2475 0.8289 0.7612 1.0000\n W W2 1.0000 0.7525 0.1711 0.2388 1.0000\n W W3 1.0000 0.2525 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 Ra Ra1 1.0000 0.0604 0.0975 0.6711 1.0000\n O O8 1.0000 0.9383 0.8830 0.8714 1.0000\n O O9 1.0000 0.0617 0.1170 0.1286 1.0000\n O O10 1.0000 0.5617 0.8830 0.1286 1.0000\n O O11 1.0000 0.4383 0.1170 0.8714 1.0000\n O O12 1.0000 0.9001 0.3715 0.8893 1.0000\n O O13 1.0000 0.0999 0.6285 0.1107 1.0000\n O O14 1.0000 0.5999 0.3715 0.1107 1.0000\n O O15 1.0000 0.4001 0.6285 0.8893 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "db0a4acd-c9e8-4dd7-9615-67079899d559", "mp_id": "mp-1210237", "action_prompt": "Change the atom at index 8 into Cu in the cif file. The indices of atoms are started from 0.", "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 NaEuCu2F4CuF3\n_chemical_formula_sum \"Na1 Eu1 Cu3 F7\"\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 0.1963 0.7043 0.1494 1.0000\n Cu Cu3 1.0000 0.9531 0.4451 0.1494 1.0000\n F F5 1.0000 0.5549 0.0469 0.8506 1.0000\n F F6 1.0000 0.0469 0.1963 0.4920 1.0000\n F F7 1.0000 0.7043 0.5549 0.5080 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "331ee13a-30b2-4eff-b827-76a446d731cf", "mp_id": "mp-1210462", "action_prompt": "Change the atom at index 4 into Ge in the cif file. The indices of atoms are started from 0.", "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 Na4GeNa3H8N8\n_chemical_formula_sum \"Na7 Ge1 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 Ge Ge1 1.0000 0.2347 0.0571 0.4811 1.0000\n Na Na5 1.0000 0.3071 0.9847 0.9811 1.0000\n Na Na6 1.0000 0.0036 0.3260 0.0189 1.0000\n Na Na7 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 0.8263 0.0448 0.6748 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": "ChangeAtomAction", "problem_id": "d7f60860-d935-4e3a-84cb-439ba9b37fdd", "mp_id": "mp-1210502", "action_prompt": "Change the atom at index 12 into Rf in the cif file. The indices of atoms are started from 0.", "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 Na4Mn4Cd2P2RfP3O24\n_chemical_formula_sum \"Na4 Mn4 Cd2 P5 Rf1 O24\"\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9814 0.0186 0.2500 1.0000\n Na Na2 1.0000 0.0186 0.9814 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.5000 0.0000 1.0000\n Na Na4 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.3836 0.0645 0.3631 1.0000\n Mn Mn2 1.0000 0.6164 0.9355 0.6369 1.0000\n Mn Mn3 1.0000 0.9355 0.6164 0.1369 1.0000\n Mn Mn4 1.0000 0.0645 0.3836 0.8631 1.0000\n Cd Cd1 1.0000 0.2673 0.7327 0.2500 1.0000\n Cd Cd2 1.0000 0.7327 0.2673 0.7500 1.0000\n P P1 1.0000 0.7176 0.2824 0.2500 1.0000\n P P2 1.0000 0.2824 0.7176 0.7500 1.0000\n Rf Rf1 1.0000 0.6562 0.8718 0.1256 1.0000\n P P3 1.0000 0.3438 0.1282 0.8744 1.0000\n P P4 1.0000 0.1282 0.3438 0.3744 1.0000\n P P5 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": "ChangeAtomAction", "problem_id": "5e052c17-b93b-4b42-bd00-c0b252e51a35", "mp_id": "mp-1210518", "action_prompt": "Change the atom at index 5 into Cn in the cif file. The indices of atoms are started from 0.", "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 Na5CnMg4Mo6O24\n_chemical_formula_sum \"Na5 Cn1 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 Cn Cn1 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 0.4563 0.0976 0.3377 1.0000\n O O2 1.0000 0.5437 0.9024 0.6623 1.0000\n O O3 1.0000 0.9024 0.5437 0.1623 1.0000\n O O4 1.0000 0.0976 0.4563 0.8377 1.0000\n O O5 1.0000 0.5063 0.8499 0.1124 1.0000\n O O6 1.0000 0.4937 0.1501 0.8876 1.0000\n O O7 1.0000 0.1501 0.4937 0.3876 1.0000\n O O8 1.0000 0.8499 0.5063 0.6124 1.0000\n O O9 1.0000 0.2041 0.0365 0.1897 1.0000\n O O10 1.0000 0.7959 0.9635 0.8103 1.0000\n O O11 1.0000 0.9635 0.7959 0.3103 1.0000\n O O12 1.0000 0.0365 0.2041 0.6897 1.0000\n O O13 1.0000 0.7575 0.0209 0.2266 1.0000\n O O14 1.0000 0.2425 0.9791 0.7734 1.0000\n O O15 1.0000 0.9791 0.2425 0.2734 1.0000\n O O16 1.0000 0.0209 0.7575 0.7266 1.0000\n O O17 1.0000 0.6581 0.2629 0.4748 1.0000\n O O18 1.0000 0.3419 0.7371 0.5252 1.0000\n O O19 1.0000 0.7371 0.3419 0.0252 1.0000\n O O20 1.0000 0.2629 0.6581 0.9748 1.0000\n O O21 1.0000 0.6468 0.6611 0.4049 1.0000\n O O22 1.0000 0.3532 0.3389 0.5951 1.0000\n O O23 1.0000 0.3389 0.3532 0.0951 1.0000\n O O24 1.0000 0.6611 0.6468 0.9049 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ee100dd2-b387-4d2f-bd23-37b3fe050974", "mp_id": "mp-1210584", "action_prompt": "Change the atom at index 6 into Eu in the cif file. The indices of atoms are started from 0.", "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 Mg2Pt4EuPtO8\n_chemical_formula_sum \"Mg2 Pt5 Eu1 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 Eu Eu1 1.0000 0.0000 0.5000 0.2500 1.0000\n Pt Pt5 1.0000 0.0000 0.5000 0.7500 1.0000\n O O1 1.0000 0.2500 0.2500 0.2500 1.0000\n O O2 1.0000 0.7500 0.7500 0.7500 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": "ChangeAtomAction", "problem_id": "803a8ee1-51a3-4dc8-ac12-0b365683b68b", "mp_id": "mp-1211181", "action_prompt": "Change the atom at index 13 into Pt in the cif file. The indices of atoms are started from 0.", "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 Na4P4O5PtO20\n_chemical_formula_sum \"Na4 P4 O25 Pt1\"\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 0.7137 0.5221 0.1333 1.0000\n P P3 1.0000 0.5221 0.7137 0.6333 1.0000\n P P4 1.0000 0.4779 0.2863 0.3667 1.0000\n O O1 1.0000 0.6200 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 Pt Pt1 1.0000 0.5166 0.4834 0.2500 1.0000\n O O6 1.0000 0.4164 0.6600 0.5385 1.0000\n O O7 1.0000 0.5836 0.3400 0.4615 1.0000\n O O8 1.0000 0.3400 0.5836 0.9615 1.0000\n O O9 1.0000 0.6599 0.4164 0.0385 1.0000\n O O10 1.0000 0.3096 0.2504 0.9148 1.0000\n O O11 1.0000 0.6904 0.7496 0.0852 1.0000\n O O12 1.0000 0.7496 0.6904 0.5852 1.0000\n O O13 1.0000 0.2504 0.3096 0.4148 1.0000\n O O14 1.0000 0.8213 0.0782 0.8830 1.0000\n O O15 1.0000 0.1787 0.9218 0.1170 1.0000\n O O16 1.0000 0.9218 0.1787 0.6170 1.0000\n O O17 1.0000 0.0782 0.8213 0.3830 1.0000\n O O18 1.0000 0.9453 0.1913 0.8504 1.0000\n O O19 1.0000 0.0547 0.8087 0.1496 1.0000\n O O20 1.0000 0.8087 0.0547 0.6496 1.0000\n O O21 1.0000 0.1913 0.9453 0.3504 1.0000\n O O22 1.0000 0.3246 0.4982 0.5851 1.0000\n O O23 1.0000 0.6754 0.5018 0.4149 1.0000\n O O24 1.0000 0.5018 0.6754 0.9149 1.0000\n O O25 1.0000 0.4982 0.3246 0.0851 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e4ad6a81-eaf1-4c4b-87e8-8a1fff9af11d", "mp_id": "mp-1211192", "action_prompt": "Change the atom at index 13 into Br in the cif file. The indices of atoms are started from 0.", "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 Na2Ca2P4N2O3BrO16\n_chemical_formula_sum \"Na2 Ca2 P4 N2 O19 Br1\"\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 Br Br1 1.0000 0.9805 0.5704 0.0364 1.0000\n O O4 1.0000 0.0422 0.0263 0.9203 1.0000\n O O5 1.0000 0.0263 0.0422 0.4203 1.0000\n O O6 1.0000 0.2811 0.6828 0.9181 1.0000\n O O7 1.0000 0.6828 0.2811 0.4181 1.0000\n O O8 1.0000 0.1624 0.4076 0.8091 1.0000\n O O9 1.0000 0.4076 0.1624 0.3091 1.0000\n O O10 1.0000 0.1421 0.8163 0.7037 1.0000\n O O11 1.0000 0.8163 0.1421 0.2037 1.0000\n O O12 1.0000 0.9407 0.5959 0.6461 1.0000\n O O13 1.0000 0.5959 0.9407 0.1461 1.0000\n O O14 1.0000 0.8401 0.1728 0.6146 1.0000\n O O15 1.0000 0.1728 0.8401 0.1146 1.0000\n O O16 1.0000 0.4542 0.5600 0.8321 1.0000\n O O17 1.0000 0.5600 0.4542 0.3321 1.0000\n O O18 1.0000 0.8134 0.8027 0.8534 1.0000\n O O19 1.0000 0.8027 0.8134 0.3534 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c20060b6-d69a-4df5-a798-b65108d343e2", "mp_id": "mp-1211198", "action_prompt": "Change the atom at index 15 into Ir in the cif file. The indices of atoms are started from 0.", "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 Li6Si2O7Ir\n_chemical_formula_sum \"Li6 Si2 O7 Ir1\"\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 0.6809 0.6809 0.5000 1.0000\n O O1 1.0000 0.8036 0.8031 0.7167 1.0000\n O O2 1.0000 0.1964 0.1969 0.2167 1.0000\n O O3 1.0000 0.1969 0.1964 0.7833 1.0000\n O O4 1.0000 0.8031 0.8036 0.2833 1.0000\n O O5 1.0000 0.6311 0.2882 0.0002 1.0000\n O O6 1.0000 0.3689 0.7118 0.5002 1.0000\n O O7 1.0000 0.7118 0.3689 0.4998 1.0000\n Ir Ir1 1.0000 0.2882 0.6311 0.9998 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "13287051-eb8e-48db-a669-1ae9f3fe8f0e", "mp_id": "mp-1211303", "action_prompt": "Change the atom at index 11 into Hs in the cif file. The indices of atoms are started from 0.", "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 KHg5Br5HsBr5\n_chemical_formula_sum \"K1 Hg5 Br10 Hs1\"\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 0.8602 0.2961 0.6986 1.0000\n Hs Hs1 1.0000 0.1398 0.7039 0.3014 1.0000\n Br Br6 1.0000 0.0000 0.0000 0.5000 1.0000\n Br Br7 1.0000 0.5817 0.8309 0.0730 1.0000\n Br Br8 1.0000 0.4183 0.1691 0.9270 1.0000\n Br Br9 1.0000 0.1691 0.4183 0.9270 1.0000\n Br Br10 1.0000 0.8309 0.5817 0.0730 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "74bc0045-83aa-4f9e-919e-ef158a96c05c", "mp_id": "mp-1211402", "action_prompt": "Change the atom at index 21 into Sn in the cif file. The indices of atoms are started from 0.", "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 La12Si4I5SnI6\n_chemical_formula_sum \"La12 Si4 I11 Sn1\"\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 0.0000 0.2500 0.5000 1.0000\n Si Si4 1.0000 0.2500 0.5000 0.0000 1.0000\n I I1 1.0000 0.2500 0.7586 0.7415 1.0000\n I I2 1.0000 0.5171 0.5087 0.7585 1.0000\n I I3 1.0000 0.9828 0.7415 0.9914 1.0000\n I I4 1.0000 0.7415 0.2500 0.7585 1.0000\n I I5 1.0000 0.9913 0.9828 0.7413 1.0000\n Sn Sn1 1.0000 0.2500 0.9915 0.5086 1.0000\n I I6 1.0000 0.7586 0.5172 0.5087 1.0000\n I I7 1.0000 0.5086 0.2500 0.9915 1.0000\n I I8 1.0000 0.7585 0.7414 0.2499 1.0000\n I I9 1.0000 0.7415 0.9913 0.9829 1.0000\n I I10 1.0000 0.9913 0.5085 0.2498 1.0000\n I I11 1.0000 0.5086 0.7585 0.5171 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8f4dd97a-46a9-4b6e-9365-a13f48220c82", "mp_id": "mp-1211546", "action_prompt": "Change the atom at index 11 into Md in the cif file. The indices of atoms are started from 0.", "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 K4Li7MdLi4Ti4O16\n_chemical_formula_sum \"K4 Li11 Md1 Ti4 O16\"\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0027 0.3815 0.8855 1.0000\n K K2 1.0000 0.9973 0.6185 0.1145 1.0000\n K K3 1.0000 0.0466 0.1412 0.6275 1.0000\n K K4 1.0000 0.9534 0.8588 0.3725 1.0000\n Li Li1 1.0000 0.8089 0.0588 0.1023 1.0000\n Li Li2 1.0000 0.1911 0.9412 0.8977 1.0000\n Li Li3 1.0000 0.4794 0.3218 0.6118 1.0000\n Li Li4 1.0000 0.5206 0.6782 0.3882 1.0000\n Li Li5 1.0000 0.1926 0.1752 0.1466 1.0000\n Li Li6 1.0000 0.8074 0.8248 0.8534 1.0000\n Li Li7 1.0000 0.5332 0.4265 0.1282 1.0000\n Md Md1 1.0000 0.4668 0.5735 0.8718 1.0000\n Li Li8 1.0000 0.4347 0.0467 0.3776 1.0000\n Li Li9 1.0000 0.5653 0.9533 0.6224 1.0000\n Li Li10 1.0000 0.1856 0.4466 0.3977 1.0000\n Li Li11 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": "ChangeAtomAction", "problem_id": "664e2940-949d-47a6-b467-306d75678d61", "mp_id": "mp-1211686", "action_prompt": "Change the atom at index 46 into Ge in the cif file. The indices of atoms are started from 0.", "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 K4Dy4Mo8O30GeO\n_chemical_formula_sum \"K4 Dy4 Mo8 O31 Ge1\"\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 0.2512 0.5043 0.5349 1.0000\n O O25 1.0000 0.2460 0.6893 0.4076 1.0000\n O O26 1.0000 0.7540 0.3107 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 Ge Ge1 1.0000 0.7460 0.3107 0.0924 1.0000\n O O31 1.0000 0.2540 0.6893 0.9076 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "78dfafda-96f8-4229-80ff-3834912d9db8", "mp_id": "mp-1211861", "action_prompt": "Change the atom at index 15 into I in the cif file. The indices of atoms are started from 0.", "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 K4B4C7IN8\n_chemical_formula_sum \"K4 B4 C7 I1 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 0.0329 0.4879 0.3345 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 I I1 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": "ChangeAtomAction", "problem_id": "bfe9a78b-e6b8-47a6-b327-4b5c79c6f9e4", "mp_id": "mp-1211971", "action_prompt": "Change the atom at index 46 into Co in the cif file. The indices of atoms are started from 0.", "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 K4Tm4S8O30CoO9\n_chemical_formula_sum \"K4 Tm4 S8 O39 Co1\"\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 0.5265 0.4481 0.7116 1.0000\n O O23 1.0000 0.9735 0.9481 0.7116 1.0000\n O O24 1.0000 0.0265 0.0519 0.2884 1.0000\n O O25 1.0000 0.7299 0.7219 0.6410 1.0000\n O O26 1.0000 0.2701 0.2781 0.3590 1.0000\n O O27 1.0000 0.2299 0.7781 0.3590 1.0000\n O O28 1.0000 0.7701 0.2219 0.6410 1.0000\n O O29 1.0000 0.7450 0.5928 0.4700 1.0000\n O O30 1.0000 0.2550 0.4072 0.5300 1.0000\n Co Co1 1.0000 0.2450 0.9072 0.5300 1.0000\n O O31 1.0000 0.7550 0.0928 0.4700 1.0000\n O O32 1.0000 0.7746 0.6425 0.1586 1.0000\n O O33 1.0000 0.2254 0.3575 0.8414 1.0000\n O O34 1.0000 0.2746 0.8575 0.8414 1.0000\n O O35 1.0000 0.7254 0.1425 0.1586 1.0000\n O O36 1.0000 0.5107 0.9677 0.7046 1.0000\n O O37 1.0000 0.4893 0.0323 0.2954 1.0000\n O O38 1.0000 0.0107 0.5323 0.2954 1.0000\n O O39 1.0000 0.9893 0.4677 0.7046 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6758eaf6-0c0b-40b9-94a4-faf4b86d90be", "mp_id": "mp-1212118", "action_prompt": "Change the atom at index 6 into Na in the cif file. The indices of atoms are started from 0.", "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 Ho4Sb2NaSbRh4\n_chemical_formula_sum \"Ho4 Sb3 Na1 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 Na Na1 1.0000 0.7500 0.8043 0.0916 1.0000\n Sb Sb3 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 0.7500 0.1951 0.0810 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": "ChangeAtomAction", "problem_id": "919300f3-95d7-4ad7-809c-495d4b7731a2", "mp_id": "mp-1212387", "action_prompt": "Change the atom at index 12 into Kr in the cif file. The indices of atoms are started from 0.", "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 Gd2Hf2F8KrF5\n_chemical_formula_sum \"Gd2 Hf2 F13 Kr1\"\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 Kr Kr1 1.0000 0.7003 0.7576 0.9791 1.0000\n F F9 1.0000 0.2003 0.2424 0.0209 1.0000\n F F10 1.0000 0.7094 0.8644 0.4718 1.0000\n F F11 1.0000 0.2094 0.1356 0.5282 1.0000\n F F12 1.0000 0.4944 0.3812 0.7855 1.0000\n F F13 1.0000 0.9944 0.6188 0.2145 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5422f946-21b3-4e08-a8bf-6f2d50db1fc4", "mp_id": "mp-1212504", "action_prompt": "Change the atom at index 1 into Pm in the cif file. The indices of atoms are started from 0.", "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 NdPmNd6P12H20W4O36\n_chemical_formula_sum \"Nd7 Pm1 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 Pm Pm1 1.0000 0.0396 0.3120 0.7486 1.0000\n Nd Nd2 1.0000 0.4604 0.3120 0.2486 1.0000\n Nd Nd3 1.0000 0.5396 0.6880 0.7514 1.0000\n Nd Nd4 1.0000 0.7999 0.9217 0.4586 1.0000\n Nd Nd5 1.0000 0.2001 0.0783 0.5414 1.0000\n Nd Nd6 1.0000 0.2999 0.0783 0.0414 1.0000\n Nd Nd7 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 0.5223 0.4899 0.2864 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": "ChangeAtomAction", "problem_id": "e4d3c273-5d3a-44d4-962d-7ca65ee160d4", "mp_id": "mp-1212600", "action_prompt": "Change the atom at index 4 into Cl in the cif file. The indices of atoms are started from 0.", "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 0.1662 0.0767 0.3565 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": "ChangeAtomAction", "problem_id": "c3be2040-6c7f-46a7-94fb-3eb4d64ddfb5", "mp_id": "mp-1212621", "action_prompt": "Change the atom at index 9 into Na in the cif file. The indices of atoms are started from 0.", "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 H8CNaC10N4Cl4O4F16\n_chemical_formula_sum \"H8 C11 Na1 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 Na Na1 1.0000 0.2773 0.0546 0.8885 1.0000\n C C2 1.0000 0.2227 0.5546 0.8885 1.0000\n C C3 1.0000 0.7773 0.4454 0.1115 1.0000\n C C4 1.0000 0.5897 0.8936 0.3160 1.0000\n C C5 1.0000 0.4103 0.1064 0.6840 1.0000\n C C6 1.0000 0.0897 0.6064 0.6840 1.0000\n C C7 1.0000 0.9103 0.3936 0.3160 1.0000\n C C8 1.0000 0.5115 0.9062 0.1925 1.0000\n C C9 1.0000 0.4885 0.0938 0.8075 1.0000\n C C10 1.0000 0.0115 0.5938 0.8075 1.0000\n C C11 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 0.3066 0.9908 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": "ChangeAtomAction", "problem_id": "304f0903-c043-4f1e-8eb5-5e24d8bbab09", "mp_id": "mp-1212645", "action_prompt": "Change the atom at index 23 into Og in the cif file. The indices of atoms are started from 0.", "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 H12C2N9OgN6O10\n_chemical_formula_sum \"H12 C2 N15 Og1 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 0.2500 0.0331 0.5963 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 Og Og1 1.0000 0.2500 0.0335 0.4573 1.0000\n N N10 1.0000 0.7500 0.5680 0.9769 1.0000\n N N11 1.0000 0.2500 0.4320 0.0231 1.0000\n N N12 1.0000 0.7500 0.4266 0.7222 1.0000\n N N13 1.0000 0.2500 0.5734 0.2778 1.0000\n N N14 1.0000 0.7500 0.8891 0.9835 1.0000\n N N15 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": "ChangeAtomAction", "problem_id": "f4f9f7ae-f5be-4f1f-820a-d80049940dde", "mp_id": "mp-1212670", "action_prompt": "Change the atom at index 3 into Ho in the cif file. The indices of atoms are started from 0.", "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 GaGeMoHoMo2S8\n_chemical_formula_sum \"Ga1 Ge1 Mo3 Ho1 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 Ho Ho1 1.0000 0.4066 0.4066 0.7803 1.0000\n Mo Mo2 1.0000 0.4066 0.7803 0.4066 1.0000\n Mo Mo3 1.0000 0.7803 0.4066 0.4066 1.0000\n S S1 1.0000 0.1271 0.1271 0.1271 1.0000\n S S2 1.0000 0.1271 0.1271 0.6186 1.0000\n S S3 1.0000 0.1271 0.6186 0.1271 1.0000\n S S4 1.0000 0.6186 0.1271 0.1271 1.0000\n S S5 1.0000 0.6243 0.6243 0.6243 1.0000\n S S6 1.0000 0.6243 0.6243 0.1272 1.0000\n S S7 1.0000 0.6243 0.1272 0.6243 1.0000\n S S8 1.0000 0.1272 0.6243 0.6243 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f8066572-e8de-4f54-9529-8d35dbbe3948", "mp_id": "mp-1212757", "action_prompt": "Change the atom at index 14 into Sb in the cif file. The indices of atoms are started from 0.", "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 Eu4Co4O6SbO5\n_chemical_formula_sum \"Eu4 Co4 O11 Sb1\"\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 0.5030 0.0331 0.7500 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 Sb Sb1 1.0000 0.2032 0.7033 0.4687 1.0000\n O O7 1.0000 0.7968 0.2967 0.5313 1.0000\n O O8 1.0000 0.5622 0.5082 0.2500 1.0000\n O O9 1.0000 0.4378 0.4918 0.7500 1.0000\n O O10 1.0000 0.0622 0.9918 0.7500 1.0000\n O O11 1.0000 0.9378 0.0082 0.2500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c211e9f7-bbc0-4081-99f0-8221f1d5313a", "mp_id": "mp-1213080", "action_prompt": "Change the atom at index 6 into Mg in the cif file. The indices of atoms are started from 0.", "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 Cs2Nb2Cl2MgCl9\n_chemical_formula_sum \"Cs2 Nb2 Cl11 Mg1\"\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 Mg Mg1 1.0000 0.3033 0.5366 0.8950 1.0000\n Cl Cl3 1.0000 0.6967 0.4634 0.1050 1.0000\n Cl Cl4 1.0000 0.3700 0.2015 0.6600 1.0000\n Cl Cl5 1.0000 0.6300 0.7985 0.3400 1.0000\n Cl Cl6 1.0000 0.7985 0.6300 0.8400 1.0000\n Cl Cl7 1.0000 0.2015 0.3700 0.1600 1.0000\n Cl Cl8 1.0000 0.7962 0.8964 0.0396 1.0000\n Cl Cl9 1.0000 0.2038 0.1036 0.9604 1.0000\n Cl Cl10 1.0000 0.1036 0.2038 0.4604 1.0000\n Cl Cl11 1.0000 0.8964 0.7962 0.5396 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d9366cda-867a-4e1e-b674-262fb6e186ee", "mp_id": "mp-1213206", "action_prompt": "Change the atom at index 0 into W in the cif file. The indices of atoms are started from 0.", "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 WCs3P28\n_chemical_formula_sum \"W1 Cs3 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 W W1 1.0000 0.2854 0.7472 0.7463 1.0000\n Cs Cs1 1.0000 0.7146 0.2528 0.2463 1.0000\n Cs Cs2 1.0000 0.7146 0.2472 0.7463 1.0000\n Cs Cs3 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 0.7505 0.9713 0.9993 1.0000\n P P18 1.0000 0.2495 0.0287 0.4993 1.0000\n P P19 1.0000 0.2495 0.4713 0.9993 1.0000\n P P20 1.0000 0.7505 0.5287 0.4993 1.0000\n P P21 1.0000 0.8909 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": "ChangeAtomAction", "problem_id": "69f1e7f4-b1c3-485a-9c38-6d1680089ae7", "mp_id": "mp-1213529", "action_prompt": "Change the atom at index 4 into Ar in the cif file. The indices of atoms are started from 0.", "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 Ni3SnArH11O6F6\n_chemical_formula_sum \"Ni3 Sn1 Ar1 H11 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 Ar Ar1 1.0000 0.7340 0.1764 0.9127 1.0000\n H H1 1.0000 0.2660 0.8236 0.0873 1.0000\n H H2 1.0000 0.8779 0.1628 0.5790 1.0000\n H H3 1.0000 0.1221 0.8372 0.4210 1.0000\n H H4 1.0000 0.5737 0.6754 0.7215 1.0000\n H H5 1.0000 0.4263 0.3246 0.2785 1.0000\n H H6 1.0000 0.9068 0.0518 0.6912 1.0000\n H H7 1.0000 0.0932 0.9482 0.3088 1.0000\n H H8 1.0000 0.6668 0.7993 0.8352 1.0000\n H H9 1.0000 0.3332 0.2007 0.1648 1.0000\n H H10 1.0000 0.8726 0.2084 0.8413 1.0000\n H H11 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": "ChangeAtomAction", "problem_id": "1c788eed-7793-435a-9815-3d4edbd4b767", "mp_id": "mp-1213562", "action_prompt": "Change the atom at index 29 into Tl in the cif file. The indices of atoms are started from 0.", "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 Dy2Cr2C12N12OTlO6\n_chemical_formula_sum \"Dy2 Cr2 C12 N12 O7 Tl1\"\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.6645 0.3355 0.2500 1.0000\n Dy Dy2 1.0000 0.3355 0.6645 0.7500 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.8631 0.1369 0.0747 1.0000\n C C2 1.0000 0.1369 0.8631 0.9253 1.0000\n C C3 1.0000 0.1369 0.8631 0.5747 1.0000\n C C4 1.0000 0.8631 0.1369 0.4253 1.0000\n C C5 1.0000 0.8597 0.7547 0.0938 1.0000\n C C6 1.0000 0.1403 0.2453 0.9062 1.0000\n C C7 1.0000 0.1403 0.2453 0.5938 1.0000\n C C8 1.0000 0.2453 0.1403 0.4062 1.0000\n C C9 1.0000 0.8597 0.7547 0.4062 1.0000\n C C10 1.0000 0.7547 0.8597 0.5938 1.0000\n C C11 1.0000 0.7547 0.8597 0.9062 1.0000\n C C12 1.0000 0.2453 0.1403 0.0938 1.0000\n N N1 1.0000 0.7863 0.6134 0.1448 1.0000\n N N2 1.0000 0.2137 0.3866 0.8552 1.0000\n N N3 1.0000 0.2137 0.3866 0.6448 1.0000\n N N4 1.0000 0.3866 0.2137 0.3552 1.0000\n N N5 1.0000 0.7863 0.6134 0.3552 1.0000\n N N6 1.0000 0.6134 0.7863 0.6448 1.0000\n N N7 1.0000 0.6134 0.7863 0.8552 1.0000\n N N8 1.0000 0.3866 0.2137 0.1448 1.0000\n N N9 1.0000 0.7914 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 Tl Tl1 1.0000 0.8363 0.4275 0.7500 1.0000\n O O2 1.0000 0.4275 0.8363 0.2500 1.0000\n O O3 1.0000 0.5725 0.1637 0.7500 1.0000\n O O4 1.0000 0.3227 0.6773 0.1750 1.0000\n O O5 1.0000 0.6773 0.3227 0.8250 1.0000\n O O6 1.0000 0.6773 0.3227 0.6750 1.0000\n O O7 1.0000 0.3227 0.6773 0.3250 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "58ea8a57-cdb2-4bbd-ac4e-dd2fba2476bf", "mp_id": "mp-1213790", "action_prompt": "Change the atom at index 10 into Ds in the cif file. The indices of atoms are started from 0.", "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 Co8B2DsBO16\n_chemical_formula_sum \"Co8 B3 Ds1 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 Ds Ds1 1.0000 0.7500 0.8370 0.3817 1.0000\n B B3 1.0000 0.2500 0.1630 0.6183 1.0000\n O O1 1.0000 0.2500 0.0167 0.1237 1.0000\n O O2 1.0000 0.7500 0.9833 0.8763 1.0000\n O O3 1.0000 0.7500 0.4833 0.6237 1.0000\n O O4 1.0000 0.2500 0.5167 0.3763 1.0000\n O O5 1.0000 0.2500 0.7462 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": "ChangeAtomAction", "problem_id": "9b2082be-9436-4363-8894-8600604a4da6", "mp_id": "mp-1214336", "action_prompt": "Change the atom at index 13 into Ds in the cif file. The indices of atoms are started from 0.", "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 Ba2Sm2Cu2B2O5DsO4\n_chemical_formula_sum \"Ba2 Sm2 Cu2 B2 O9 Ds1\"\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0078 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.0078 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 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 Ds Ds1 1.0000 0.0000 0.5000 0.0687 1.0000\n O O6 1.0000 0.2525 0.7525 0.7138 1.0000\n O O7 1.0000 0.7475 0.2475 0.7138 1.0000\n O O8 1.0000 0.2475 0.2525 0.7138 1.0000\n O O9 1.0000 0.7525 0.7475 0.7138 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "19a25c1a-65ae-4fb7-b22d-b3fd8d6fe6fe", "mp_id": "mp-1214464", "action_prompt": "Change the atom at index 19 into Nh in the cif file. The indices of atoms are started from 0.", "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 Ca2Nb2O15NhO8F4\n_chemical_formula_sum \"Ca2 Nb2 O23 Nh1 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 0.9823 0.2279 0.5618 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 Nh Nh1 1.0000 0.2279 0.2279 0.9823 1.0000\n O O16 1.0000 0.1882 0.5221 0.5221 1.0000\n O O17 1.0000 0.5221 0.1882 0.7677 1.0000\n O O18 1.0000 0.7677 0.5221 0.5221 1.0000\n O O19 1.0000 0.5221 0.7677 0.1882 1.0000\n O O20 1.0000 0.2279 0.5618 0.9823 1.0000\n O O21 1.0000 0.5618 0.2279 0.2279 1.0000\n O O22 1.0000 0.2279 0.9823 0.5618 1.0000\n O O23 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": "ChangeAtomAction", "problem_id": "2eac66bd-fabe-4236-bdab-81e46ede1b60", "mp_id": "mp-1214610", "action_prompt": "Change the atom at index 4 into V in the cif file. The indices of atoms are started from 0.", "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 CaC3VC8\n_chemical_formula_sum \"Ca1 C11 V1\"\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 V V1 1.0000 0.8812 0.4999 0.5000 1.0000\n C C4 1.0000 0.4729 0.1865 0.0000 1.0000\n C C5 1.0000 0.1188 0.5001 0.5000 1.0000\n C C6 1.0000 0.0000 0.5000 0.6662 1.0000\n C C7 1.0000 0.2863 0.8135 0.0000 1.0000\n C C8 1.0000 0.0000 0.5000 0.3338 1.0000\n C C9 1.0000 0.7137 0.1865 0.0000 1.0000\n C C10 1.0000 0.5000 0.5000 0.3338 1.0000\n C C11 1.0000 0.5000 0.5000 0.6662 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d6e24779-4b18-4ee5-b9a5-2459ec259239", "mp_id": "mp-1214788", "action_prompt": "Change the atom at index 59 into Hs in the cif file. The indices of atoms are started from 0.", "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 Ba14Pt14O31HsO10\n_chemical_formula_sum \"Ba14 Pt14 O41 Hs1\"\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.8939 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.1061 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.3939 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.6061 1.0000\n Ba Ba5 1.0000 0.6667 0.3333 0.8181 1.0000\n Ba Ba6 1.0000 0.3333 0.6667 0.1819 1.0000\n Ba Ba7 1.0000 0.3333 0.6667 0.3181 1.0000\n Ba Ba8 1.0000 0.6667 0.3333 0.6819 1.0000\n Ba Ba9 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba10 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba11 1.0000 0.6667 0.3333 0.9583 1.0000\n Ba Ba12 1.0000 0.3333 0.6667 0.0417 1.0000\n Ba Ba13 1.0000 0.3333 0.6667 0.4583 1.0000\n Ba Ba14 1.0000 0.6667 0.3333 0.5417 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.7901 1.0000\n Pt Pt2 1.0000 0.0000 0.0000 0.2099 1.0000\n Pt Pt3 1.0000 0.0000 0.0000 0.2901 1.0000\n Pt Pt4 1.0000 0.0000 0.0000 0.7099 1.0000\n Pt Pt5 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt6 1.0000 0.0000 0.0000 0.5000 1.0000\n Pt Pt7 1.0000 0.6667 0.3333 0.4362 1.0000\n Pt Pt8 1.0000 0.3333 0.6667 0.5638 1.0000\n Pt Pt9 1.0000 0.3333 0.6667 0.9362 1.0000\n Pt Pt10 1.0000 0.6667 0.3333 0.0638 1.0000\n Pt Pt11 1.0000 0.6667 0.3333 0.3564 1.0000\n Pt Pt12 1.0000 0.3333 0.6667 0.6436 1.0000\n Pt Pt13 1.0000 0.3333 0.6667 0.8564 1.0000\n Pt Pt14 1.0000 0.6667 0.3333 0.1436 1.0000\n O O1 1.0000 0.8206 0.1794 0.3171 1.0000\n O O2 1.0000 0.1794 0.8206 0.6829 1.0000\n O O3 1.0000 0.3587 0.1794 0.3171 1.0000\n O O4 1.0000 0.1794 0.8206 0.8171 1.0000\n O O5 1.0000 0.6413 0.8206 0.6829 1.0000\n O O6 1.0000 0.8206 0.1794 0.1829 1.0000\n O O7 1.0000 0.8206 0.6413 0.3171 1.0000\n O O8 1.0000 0.6413 0.8206 0.8171 1.0000\n O O9 1.0000 0.1794 0.3587 0.6829 1.0000\n O O10 1.0000 0.3587 0.1794 0.1829 1.0000\n O O11 1.0000 0.1794 0.3587 0.8171 1.0000\n O O12 1.0000 0.8206 0.6413 0.1829 1.0000\n O O13 1.0000 0.8521 0.1479 0.7500 1.0000\n O O14 1.0000 0.1479 0.8521 0.2500 1.0000\n O O15 1.0000 0.2959 0.1479 0.7500 1.0000\n O O16 1.0000 0.7041 0.8521 0.2500 1.0000\n O O17 1.0000 0.8521 0.7041 0.7500 1.0000\n O O18 1.0000 0.1479 0.2959 0.2500 1.0000\n O O19 1.0000 0.4831 0.5169 0.8956 1.0000\n O O20 1.0000 0.5169 0.4831 0.1044 1.0000\n O O21 1.0000 0.0337 0.5169 0.8956 1.0000\n O O22 1.0000 0.5169 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 Hs Hs1 1.0000 0.1510 0.8490 0.5395 1.0000\n O O32 1.0000 0.3020 0.1510 0.4605 1.0000\n O O33 1.0000 0.1510 0.8490 0.9605 1.0000\n O O34 1.0000 0.6980 0.8490 0.5395 1.0000\n O O35 1.0000 0.8490 0.1510 0.0395 1.0000\n O O36 1.0000 0.8490 0.6980 0.4605 1.0000\n O O37 1.0000 0.6980 0.8490 0.9605 1.0000\n O O38 1.0000 0.1510 0.3020 0.5395 1.0000\n O O39 1.0000 0.3020 0.1510 0.0395 1.0000\n O O40 1.0000 0.1510 0.3020 0.9605 1.0000\n O O41 1.0000 0.8490 0.6980 0.0395 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b3675825-47e7-4ae4-8516-47a6b1521df9", "mp_id": "mp-1214890", "action_prompt": "Change the atom at index 7 into H in the cif file. The indices of atoms are started from 0.", "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 Al2Co2O3HO8F12\n_chemical_formula_sum \"Al2 Co2 O11 H1 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 H H1 1.0000 0.0000 0.1489 0.8511 1.0000\n O O4 1.0000 0.1760 0.8531 0.8531 1.0000\n O O5 1.0000 0.8240 0.1469 0.1469 1.0000\n O O6 1.0000 0.7489 0.8868 0.8868 1.0000\n O O7 1.0000 0.2511 0.1132 0.1132 1.0000\n O O8 1.0000 0.9585 0.5308 0.7286 1.0000\n O O9 1.0000 0.0415 0.4692 0.2714 1.0000\n O O10 1.0000 0.0415 0.2714 0.4692 1.0000\n O O11 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": "ChangeAtomAction", "problem_id": "b5126310-97b1-4539-9c5c-fa5246bda426", "mp_id": "mp-1214936", "action_prompt": "Change the atom at index 12 into Cs in the cif file. The indices of atoms are started from 0.", "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 Be12CsCo7N8F48\n_chemical_formula_sum \"Be12 Cs1 Co7 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 Cs Cs1 1.0000 0.3372 0.3372 0.3372 1.0000\n Co Co1 1.0000 0.1628 0.6628 0.8372 1.0000\n Co Co2 1.0000 0.6628 0.8372 0.1628 1.0000\n Co Co3 1.0000 0.8372 0.1628 0.6628 1.0000\n Co Co4 1.0000 0.6066 0.6066 0.6066 1.0000\n Co Co5 1.0000 0.8934 0.3934 0.1066 1.0000\n Co Co6 1.0000 0.3934 0.1066 0.8934 1.0000\n Co Co7 1.0000 0.1066 0.8934 0.3934 1.0000\n N N1 1.0000 0.0439 0.0439 0.0439 1.0000\n N N2 1.0000 0.4561 0.9561 0.5439 1.0000\n N N3 1.0000 0.9561 0.5439 0.4561 1.0000\n N N4 1.0000 0.5439 0.4561 0.9561 1.0000\n N N5 1.0000 0.8177 0.8177 0.8177 1.0000\n N N6 1.0000 0.6823 0.1823 0.3177 1.0000\n N N7 1.0000 0.1823 0.3177 0.6823 1.0000\n N N8 1.0000 0.3177 0.6823 0.1823 1.0000\n F F1 1.0000 0.0157 0.0573 0.3342 1.0000\n F F2 1.0000 0.4843 0.9427 0.8342 1.0000\n F F3 1.0000 0.9843 0.5573 0.1658 1.0000\n F F4 1.0000 0.3342 0.0157 0.0573 1.0000\n F F5 1.0000 0.5157 0.4427 0.6658 1.0000\n F F6 1.0000 0.8342 0.4843 0.9427 1.0000\n F F7 1.0000 0.1658 0.9843 0.5573 1.0000\n F F8 1.0000 0.6658 0.5157 0.4427 1.0000\n F F9 1.0000 0.0573 0.3342 0.0157 1.0000\n F F10 1.0000 0.5573 0.1658 0.9843 1.0000\n F F11 1.0000 0.4427 0.6658 0.5157 1.0000\n F F12 1.0000 0.9427 0.8342 0.4843 1.0000\n F F13 1.0000 0.2723 0.4936 0.4347 1.0000\n F F14 1.0000 0.2277 0.5064 0.9347 1.0000\n F F15 1.0000 0.7277 0.9936 0.0653 1.0000\n F F16 1.0000 0.4347 0.2723 0.4936 1.0000\n F F17 1.0000 0.7723 0.0064 0.5653 1.0000\n F F18 1.0000 0.9347 0.2277 0.5064 1.0000\n F F19 1.0000 0.0653 0.7277 0.9936 1.0000\n F F20 1.0000 0.5653 0.7723 0.0064 1.0000\n F F21 1.0000 0.4936 0.4347 0.2723 1.0000\n F F22 1.0000 0.9936 0.0653 0.7277 1.0000\n F F23 1.0000 0.0064 0.5653 0.7723 1.0000\n F F24 1.0000 0.5064 0.9347 0.2277 1.0000\n F F25 1.0000 0.0469 0.8006 0.2339 1.0000\n F F26 1.0000 0.4531 0.1994 0.7339 1.0000\n F F27 1.0000 0.9531 0.3006 0.2661 1.0000\n F F28 1.0000 0.2339 0.0469 0.8006 1.0000\n F F29 1.0000 0.5469 0.6994 0.7661 1.0000\n F F30 1.0000 0.7339 0.4531 0.1994 1.0000\n F F31 1.0000 0.2661 0.9531 0.3006 1.0000\n F F32 1.0000 0.7661 0.5469 0.6994 1.0000\n F F33 1.0000 0.8006 0.2339 0.0469 1.0000\n F F34 1.0000 0.3006 0.2661 0.9531 1.0000\n F F35 1.0000 0.6994 0.7661 0.5469 1.0000\n F F36 1.0000 0.1994 0.7339 0.4531 1.0000\n F F37 1.0000 0.1703 0.2524 0.3963 1.0000\n F F38 1.0000 0.3297 0.7476 0.8963 1.0000\n F F39 1.0000 0.8297 0.7524 0.1037 1.0000\n F F40 1.0000 0.3963 0.1703 0.2524 1.0000\n F F41 1.0000 0.6703 0.2476 0.6037 1.0000\n F F42 1.0000 0.8963 0.3297 0.7476 1.0000\n F F43 1.0000 0.1037 0.8297 0.7524 1.0000\n F F44 1.0000 0.6037 0.6703 0.2476 1.0000\n F F45 1.0000 0.2524 0.3963 0.1703 1.0000\n F F46 1.0000 0.7524 0.1037 0.8297 1.0000\n F F47 1.0000 0.2476 0.6037 0.6703 1.0000\n F F48 1.0000 0.7476 0.8963 0.3297 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9050396d-a1d8-4624-a8a6-38a303a0d52b", "mp_id": "mp-1215141", "action_prompt": "Change the atom at index 16 into Yb in the cif file. The indices of atoms are started from 0.", "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 Be4Ni2N4F6YbF21\n_chemical_formula_sum \"Be4 Ni2 N4 F27 Yb1\"\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 Yb Yb1 1.0000 0.1607 0.5784 0.0717 1.0000\n F F7 1.0000 0.8393 0.4216 0.9283 1.0000\n F F8 1.0000 0.3970 0.8449 0.8991 1.0000\n F F9 1.0000 0.6030 0.1551 0.1009 1.0000\n F F10 1.0000 0.6030 0.6551 0.3991 1.0000\n F F11 1.0000 0.3970 0.3449 0.6009 1.0000\n F F12 1.0000 0.8166 0.7550 0.0388 1.0000\n F F13 1.0000 0.1834 0.2450 0.9612 1.0000\n F F14 1.0000 0.1834 0.7450 0.5388 1.0000\n F F15 1.0000 0.8166 0.2550 0.4612 1.0000\n F F16 1.0000 0.4553 0.6853 0.6339 1.0000\n F F17 1.0000 0.5447 0.3147 0.3661 1.0000\n F F18 1.0000 0.5447 0.8147 0.1339 1.0000\n F F19 1.0000 0.4553 0.1853 0.8661 1.0000\n F F20 1.0000 0.7498 0.0213 0.9353 1.0000\n F F21 1.0000 0.2502 0.9787 0.0647 1.0000\n F F22 1.0000 0.2502 0.4787 0.4353 1.0000\n F F23 1.0000 0.7498 0.5213 0.5647 1.0000\n F F24 1.0000 0.9342 0.6987 0.7938 1.0000\n F F25 1.0000 0.0658 0.3013 0.2062 1.0000\n F F26 1.0000 0.0658 0.8013 0.2938 1.0000\n F F27 1.0000 0.9342 0.1987 0.7062 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b4a73811-5095-4349-bb73-6d0d4419ce43", "mp_id": "mp-1215289", "action_prompt": "Change the atom at index 2 into Nh in the cif file. The indices of atoms are started from 0.", "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 Zr2NhTa3Si6Ru6\n_chemical_formula_sum \"Zr2 Nh1 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 Nh Nh1 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 0.0000 0.1224 0.8764 1.0000\n Ru Ru6 1.0000 0.0000 0.6227 0.3789 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "cb863300-1998-46bd-82d4-b8d30d3e4fd3", "mp_id": "mp-1215601", "action_prompt": "Change the atom at index 9 into No in the cif file. The indices of atoms are started from 0.", "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 Zr4Cr5NoSi2\n_chemical_formula_sum \"Zr4 Cr5 No1 Si2\"\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.3333 0.6667 0.4363 1.0000\n Zr Zr2 1.0000 0.6667 0.3333 0.5637 1.0000\n Zr Zr3 1.0000 0.6667 0.3333 0.9363 1.0000\n Zr Zr4 1.0000 0.3333 0.6667 0.0637 1.0000\n Cr Cr1 1.0000 0.8284 0.1716 0.2500 1.0000\n Cr Cr2 1.0000 0.8284 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 No No1 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": "ChangeAtomAction", "problem_id": "38f9cfbf-c79e-4ce1-a22a-8f30ba6473fd", "mp_id": "mp-1215607", "action_prompt": "Change the atom at index 6 into Se in the cif file. The indices of atoms are started from 0.", "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 Zr2TiSnO2SeO5\n_chemical_formula_sum \"Zr2 Ti1 Sn1 O7 Se1\"\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 Se Se1 1.0000 0.0985 0.2193 0.3282 1.0000\n O O3 1.0000 0.4006 0.2836 0.8311 1.0000\n O O4 1.0000 0.6185 0.2533 0.3337 1.0000\n O O5 1.0000 0.8942 0.2297 0.8096 1.0000\n O O6 1.0000 0.8942 0.7703 0.1904 1.0000\n O O7 1.0000 0.6185 0.7467 0.6663 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "154acf7d-007b-40f3-a40c-c3f6cfa5ed96", "mp_id": "mp-1215624", "action_prompt": "Change the atom at index 8 into Zn in the cif file. The indices of atoms are started from 0.", "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 Zn4CdSe3ZnSe\n_chemical_formula_sum \"Zn5 Cd1 Se4\"\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 Zn Zn5 1.0000 0.5431 0.9139 0.0431 1.0000\n Se Se4 1.0000 0.9476 0.1048 0.4476 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6177890a-8fd6-4cf0-a458-511f5499b3dc", "mp_id": "mp-1215653", "action_prompt": "Change the atom at index 2 into Ne in the cif file. The indices of atoms are started from 0.", "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 Zr2NeZrTiPb5O15\n_chemical_formula_sum \"Zr3 Ne1 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 Ne Ne1 1.0000 0.4726 0.4726 0.2951 1.0000\n Zr Zr3 1.0000 0.4729 0.4729 0.0932 1.0000\n Ti Ti1 1.0000 0.4942 0.4942 0.6940 1.0000\n Pb Pb1 1.0000 0.0255 0.0255 0.0018 1.0000\n Pb Pb2 1.0000 0.0287 0.0287 0.7969 1.0000\n Pb Pb3 1.0000 0.0247 0.0247 0.6095 1.0000\n Pb Pb4 1.0000 0.0256 0.0256 0.4054 1.0000\n Pb Pb5 1.0000 0.0254 0.0254 0.2036 1.0000\n O O1 1.0000 0.9560 0.4203 0.8832 1.0000\n O O2 1.0000 0.9325 0.4257 0.6895 1.0000\n O O3 1.0000 0.9550 0.4201 0.4896 1.0000\n O O4 1.0000 0.9567 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": "ChangeAtomAction", "problem_id": "5120211f-52bc-4239-a15e-6ffb7c402d28", "mp_id": "mp-1215929", "action_prompt": "Change the atom at index 2 into Pd in the cif file. The indices of atoms are started from 0.", "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 Y2PdMgAl8\n_chemical_formula_sum \"Y2 Pd1 Mg1 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 Pd Pd1 1.0000 0.3333 0.6667 0.4410 1.0000\n Mg Mg1 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 0.6597 0.8298 0.7480 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "cc90d1e2-5cb6-4879-b851-e1508b19ba6c", "mp_id": "mp-1216177", "action_prompt": "Change the atom at index 1 into Lv in the cif file. The indices of atoms are started from 0.", "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 YLvY2UPd15\n_chemical_formula_sum \"Y3 Lv1 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 Lv Lv1 1.0000 0.0000 0.0000 0.4005 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.5995 1.0000\n Y Y3 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 0.5000 0.5000 0.6002 1.0000\n Pd Pd5 1.0000 0.5000 0.5000 0.8001 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0987 1.0000\n Pd Pd7 1.0000 0.5000 0.0000 0.3001 1.0000\n Pd Pd8 1.0000 0.5000 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": "ChangeAtomAction", "problem_id": "5feb4fb0-cd7c-472d-8fd3-6599129e3091", "mp_id": "mp-1216179", "action_prompt": "Change the atom at index 3 into Hs in the cif file. The indices of atoms are started from 0.", "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 YFe2HsFe7Si2\n_chemical_formula_sum \"Y1 Fe9 Hs1 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 Hs Hs1 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe3 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe4 1.0000 0.5000 0.7897 0.7897 1.0000\n Fe Fe5 1.0000 0.5000 0.2103 0.2103 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe7 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe9 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": "ChangeAtomAction", "problem_id": "cc15e658-33cc-4c5e-b6a3-1cc143089a8e", "mp_id": "mp-1216787", "action_prompt": "Change the atom at index 5 into F in the cif file. The indices of atoms are started from 0.", "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 TiNb2ZnOFO6\n_chemical_formula_sum \"Ti1 Nb2 Zn1 O7 F1\"\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 F F1 1.0000 0.6121 0.2256 0.1574 1.0000\n O O2 1.0000 0.6121 0.7744 0.8426 1.0000\n O O3 1.0000 0.9000 0.7090 0.3167 1.0000\n O O4 1.0000 0.1222 0.7353 0.8207 1.0000\n O O5 1.0000 0.3720 0.7587 0.3231 1.0000\n O O6 1.0000 0.3720 0.2413 0.6769 1.0000\n O O7 1.0000 0.1222 0.2647 0.1793 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4853138a-9d60-4fb4-a519-a453e00b4f8d", "mp_id": "mp-1216925", "action_prompt": "Change the atom at index 11 into Np in the cif file. The indices of atoms are started from 0.", "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 TmTiFe9NpFe\n_chemical_formula_sum \"Tm1 Ti1 Fe10 Np1\"\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 0.0018 0.9976 0.5003 1.0000\n Fe Fe7 1.0000 0.5009 0.4997 0.0024 1.0000\n Fe Fe8 1.0000 0.0018 0.4997 0.0024 1.0000\n Fe Fe9 1.0000 0.3527 0.6473 0.3527 1.0000\n Np Np1 1.0000 1.0000 0.3557 0.3556 1.0000\n Fe Fe10 1.0000 1.0000 0.6444 0.6443 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "33798bad-3cf9-4ba6-aae8-357180110291", "mp_id": "mp-1217133", "action_prompt": "Change the atom at index 1 into Cn in the cif file. The indices of atoms are started from 0.", "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 TiCnTi3CN4\n_chemical_formula_sum \"Ti4 Cn1 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 Cn Cn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti2 1.0000 0.3995 0.3995 0.3995 1.0000\n Ti Ti3 1.0000 0.1998 0.1998 0.1998 1.0000\n Ti Ti4 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 0.3001 0.3001 0.3001 1.0000\n N N4 1.0000 0.9011 0.9011 0.9011 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1d41535b-3d33-40d2-bdde-49d4a5c805e4", "mp_id": "mp-1217420", "action_prompt": "Change the atom at index 10 into Re in the cif file. The indices of atoms are started from 0.", "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 Th6Os4ReRu7\n_chemical_formula_sum \"Th6 Os4 Re1 Ru7\"\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 Re Re1 1.0000 0.6664 0.1670 0.3334 1.0000\n Ru Ru1 1.0000 0.3336 0.8330 0.6666 1.0000\n Ru Ru2 1.0000 0.3318 0.3339 0.1671 1.0000\n Ru Ru3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru4 1.0000 0.6682 0.6661 0.8329 1.0000\n Ru Ru5 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru6 1.0000 0.1666 0.6667 0.3334 1.0000\n Ru Ru7 1.0000 0.8334 0.3333 0.6666 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "493bf6f1-bfa9-4cb6-abd7-a2cf000507c6", "mp_id": "mp-1217464", "action_prompt": "Change the atom at index 9 into No in the cif file. The indices of atoms are started from 0.", "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 TbTiFe7NoFe3N\n_chemical_formula_sum \"Tb1 Ti1 Fe10 No1 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 No No1 1.0000 0.0016 0.5014 0.0031 1.0000\n Fe Fe8 1.0000 0.3576 0.6424 0.3576 1.0000\n Fe Fe9 1.0000 0.9996 0.3595 0.3588 1.0000\n Fe Fe10 1.0000 0.9996 0.6412 0.6405 1.0000\n N N1 1.0000 0.5012 0.9988 0.0012 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1f01af68-3298-40fe-a215-a5dc76643e54", "mp_id": "mp-1217479", "action_prompt": "Change the atom at index 30 into Pu in the cif file. The indices of atoms are started from 0.", "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 ThUH8C8O12PuO7\n_chemical_formula_sum \"Th1 U1 H8 C8 O19 Pu1\"\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 0.2111 0.6368 0.9529 1.0000\n H H8 1.0000 0.7889 0.3632 0.9529 1.0000\n C C1 1.0000 0.6529 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 Pu Pu1 1.0000 0.4967 0.6949 0.2847 1.0000\n O O13 1.0000 0.5033 0.3051 0.2847 1.0000\n O O14 1.0000 0.6949 0.4967 0.7153 1.0000\n O O15 1.0000 0.3051 0.5033 0.7153 1.0000\n O O16 1.0000 0.0018 0.8022 0.2201 1.0000\n O O17 1.0000 0.9982 0.1978 0.2201 1.0000\n O O18 1.0000 0.8022 0.0018 0.7799 1.0000\n O O19 1.0000 0.1978 0.9982 0.7799 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3f704371-1dda-4235-b20a-61b63cb7cf2f", "mp_id": "mp-1217682", "action_prompt": "Change the atom at index 8 into Rb in the cif file. The indices of atoms are started from 0.", "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 Tb2HfAl5RbAl3\n_chemical_formula_sum \"Tb2 Hf1 Al8 Rb1\"\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.0000 0.3286 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 Rb Rb1 1.0000 0.5000 0.0000 0.8421 1.0000\n Al Al6 1.0000 0.0000 0.5000 0.1579 1.0000\n Al Al7 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al8 1.0000 0.0000 0.5000 0.8421 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a2b5b09a-e7aa-4313-a33d-a2333ba2c3ef", "mp_id": "mp-1217834", "action_prompt": "Change the atom at index 5 into Zr in the cif file. The indices of atoms are started from 0.", "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 TbMn4ZrMnAl6\n_chemical_formula_sum \"Tb1 Mn5 Zr1 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 Zr Zr1 1.0000 0.7637 0.5000 0.2637 1.0000\n Mn Mn5 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 0.6612 0.0000 0.6612 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": "ChangeAtomAction", "problem_id": "4fec2b5e-700a-4937-b358-217dce8c4adf", "mp_id": "mp-1218011", "action_prompt": "Change the atom at index 1 into Ti in the cif file. The indices of atoms are started from 0.", "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 SrTiPr2CrNiO8\n_chemical_formula_sum \"Sr1 Ti1 Pr2 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 Ti Ti1 1.0000 0.6364 0.3636 0.0000 1.0000\n Pr Pr1 1.0000 0.3613 0.6387 0.0000 1.0000\n Pr Pr2 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 0.8218 0.1782 0.0000 1.0000\n O O6 1.0000 0.3366 0.6634 0.5000 1.0000\n O O7 1.0000 0.1762 0.8238 0.0000 1.0000\n O O8 1.0000 0.6725 0.3275 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e9a8baf0-7636-49e4-bb77-71453413e19a", "mp_id": "mp-1218423", "action_prompt": "Change the atom at index 8 into Cr in the cif file. The indices of atoms are started from 0.", "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 Sr4HfTi3CrO11\n_chemical_formula_sum \"Sr4 Hf1 Ti3 Cr1 O11\"\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 Cr Cr1 1.0000 0.3750 0.6250 0.0000 1.0000\n O O1 1.0000 0.6250 0.3750 0.0000 1.0000\n O O2 1.0000 0.8700 0.1300 0.0000 1.0000\n O O3 1.0000 0.1300 0.8700 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.0000 1.0000\n O O5 1.0000 0.7419 0.7419 0.0000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n O O7 1.0000 0.2581 0.2581 0.0000 1.0000\n O O8 1.0000 0.2527 0.7473 0.5000 1.0000\n O O9 1.0000 0.5000 0.5000 0.5000 1.0000\n O O10 1.0000 0.7473 0.2527 0.5000 1.0000\n O O11 1.0000 0.0000 0.0000 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "aa089eae-3dce-416c-88bf-023c543b2d21", "mp_id": "mp-1218682", "action_prompt": "Change the atom at index 6 into Fr in the cif file. The indices of atoms are started from 0.", "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 Sr6FrSrFe4Co4O23\n_chemical_formula_sum \"Sr7 Fr1 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 Fr Fr1 1.0000 0.2462 0.5000 0.7462 1.0000\n Sr Sr7 1.0000 0.7538 0.5000 0.2538 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 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": "ChangeAtomAction", "problem_id": "7406257f-b16b-4d59-a5ea-afcfe115d2d7", "mp_id": "mp-1218922", "action_prompt": "Change the atom at index 9 into Sc in the cif file. The indices of atoms are started from 0.", "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 SnTePb4S3Sc\n_chemical_formula_sum \"Sn1 Te1 Pb4 S3 Sc1\"\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.5949 0.5949 0.5949 1.0000\n Te Te1 1.0000 0.2981 0.2981 0.2981 1.0000\n Pb Pb1 1.0000 0.0040 0.0040 0.0040 1.0000\n Pb Pb2 1.0000 0.4017 0.4017 0.4017 1.0000\n Pb Pb3 1.0000 0.8001 0.8001 0.8001 1.0000\n Pb Pb4 1.0000 0.1988 0.1988 0.1988 1.0000\n S S1 1.0000 0.7022 0.7022 0.7022 1.0000\n S S2 1.0000 0.1007 0.1007 0.1007 1.0000\n S S3 1.0000 0.5002 0.5002 0.5002 1.0000\n Sc Sc1 1.0000 0.8995 0.8995 0.8995 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "992ab89c-3b26-4664-9716-117aaf49406b", "mp_id": "mp-1219071", "action_prompt": "Change the atom at index 0 into Nb in the cif file. The indices of atoms are started from 0.", "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 NbEuB12\n_chemical_formula_sum \"Nb1 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 Nb Nb1 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 0.6002 0.8998 0.6002 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": "ChangeAtomAction", "problem_id": "1ab33efa-169b-4f82-8352-f865a4f04638", "mp_id": "mp-1219127", "action_prompt": "Change the atom at index 7 into Nh in the cif file. The indices of atoms are started from 0.", "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 Re3HgO3NhO5\n_chemical_formula_sum \"Re3 Hg1 O8 Nh1\"\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 Nh Nh1 1.0000 0.7874 0.5748 0.5017 1.0000\n O O4 1.0000 0.7874 0.2126 0.5017 1.0000\n O O5 1.0000 0.4252 0.2126 0.5017 1.0000\n O O6 1.0000 0.5000 0.5000 0.9984 1.0000\n O O7 1.0000 0.5000 0.0000 0.9984 1.0000\n O O8 1.0000 0.0000 0.5000 0.9984 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e00e825a-da6c-4cf0-94d4-eef3de815c33", "mp_id": "mp-1219578", "action_prompt": "Change the atom at index 7 into Sr in the cif file. The indices of atoms are started from 0.", "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 Rb4S3SrO12F4\n_chemical_formula_sum \"Rb4 S3 Sr1 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 Sr Sr1 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 0.0532 0.7945 0.4119 1.0000\n O O9 1.0000 0.2500 0.9126 0.0673 1.0000\n O O10 1.0000 0.2500 0.5874 0.5673 1.0000\n O O11 1.0000 0.7500 0.0874 0.9327 1.0000\n O O12 1.0000 0.7500 0.4126 0.4327 1.0000\n F F1 1.0000 0.2500 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": "ChangeAtomAction", "problem_id": "8eed9f02-6834-4c52-b0f3-19654dce850b", "mp_id": "mp-1219615", "action_prompt": "Change the atom at index 15 into Md in the cif file. The indices of atoms are started from 0.", "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 Rb4S4N4O3Md\n_chemical_formula_sum \"Rb4 S4 N4 O3 Md1\"\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2492 0.3570 0.6422 1.0000\n Rb Rb2 1.0000 0.2508 0.1430 0.1422 1.0000\n Rb Rb3 1.0000 0.7492 0.6430 0.3578 1.0000\n Rb Rb4 1.0000 0.7508 0.8570 0.8578 1.0000\n S S1 1.0000 0.2477 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 Md Md1 1.0000 0.0535 0.7601 0.1100 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "95b7d578-7d31-4207-b944-8f1bc39e2a5d", "mp_id": "mp-1219892", "action_prompt": "Change the atom at index 6 into Li in the cif file. The indices of atoms are started from 0.", "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 Pr6LiGe2Se14\n_chemical_formula_sum \"Pr6 Li1 Ge2 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 Li Li1 1.0000 1.0000 0.0000 0.1710 1.0000\n Ge Ge1 1.0000 0.3333 0.6667 0.6636 1.0000\n Ge Ge2 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 0.8279 0.2404 0.2786 1.0000\n Se Se12 1.0000 0.9232 0.4991 0.7672 1.0000\n Se Se13 1.0000 0.5759 0.0768 0.7671 1.0000\n Se Se14 1.0000 0.5009 0.4241 0.7672 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "06b9509e-04fd-4f60-be60-2006a89c1788", "mp_id": "mp-1219893", "action_prompt": "Change the atom at index 17 into Cr in the cif file. The indices of atoms are started from 0.", "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 Pr4Mn2Rh2O9CrO2\n_chemical_formula_sum \"Pr4 Mn2 Rh2 O11 Cr1\"\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 0.2970 0.7523 0.5503 1.0000\n O O3 1.0000 0.2012 0.3536 0.4516 1.0000\n O O4 1.0000 0.7012 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 Cr Cr1 1.0000 0.4674 0.1433 0.7548 1.0000\n O O10 1.0000 0.0326 0.1433 0.2548 1.0000\n O O11 1.0000 0.5326 0.8567 0.2452 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b4e2e255-68b1-4d51-86fd-8a94d5c13b9e", "mp_id": "mp-1220065", "action_prompt": "Change the atom at index 0 into Be in the cif file. The indices of atoms are started from 0.", "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 BeRb2Cr20Se32\n_chemical_formula_sum \"Be1 Rb2 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 Be Be1 1.0000 0.2318 0.7317 0.7319 1.0000\n Rb Rb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Rb Rb2 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 0.4299 0.1043 0.7751 1.0000\n Se Se17 1.0000 0.2655 0.6161 0.2718 1.0000\n Se Se18 1.0000 0.5155 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": "ChangeAtomAction", "problem_id": "3b0d20c7-1dbe-4247-8570-4e64bbc863e3", "mp_id": "mp-1220070", "action_prompt": "Change the atom at index 21 into In in the cif file. The indices of atoms are started from 0.", "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 Pr2Fe19InSi2C\n_chemical_formula_sum \"Pr2 Fe19 In1 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 0.5625 0.0805 0.3289 1.0000\n Fe Fe15 1.0000 0.7421 0.3240 0.4226 1.0000\n Fe Fe16 1.0000 0.1428 0.9214 0.8253 1.0000\n Fe Fe17 1.0000 0.1231 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 In In1 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": "ChangeAtomAction", "problem_id": "417ba947-a0d2-4fc0-aa10-faa32f56d415", "mp_id": "mp-1220202", "action_prompt": "Change the atom at index 8 into Md in the cif file. The indices of atoms are started from 0.", "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 Nd4Zn3AuMdAu3\n_chemical_formula_sum \"Nd4 Zn3 Au4 Md1\"\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 0.0000 0.4899 0.2128 1.0000\n Nd Nd4 1.0000 0.0000 0.9941 0.2814 1.0000\n Zn Zn1 1.0000 0.5000 0.6950 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 Md Md1 1.0000 0.5000 0.2883 0.4303 1.0000\n Au Au2 1.0000 0.0000 0.2161 0.8930 1.0000\n Au Au3 1.0000 0.0000 0.7186 0.5868 1.0000\n Au Au4 1.0000 0.5000 0.2097 0.0875 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "90bd96fb-27d4-45be-b107-fc02bdfca49b", "mp_id": "mp-1220419", "action_prompt": "Change the atom at index 8 into Cr in the cif file. The indices of atoms are started from 0.", "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 Nd2Co5CuCrCu3\n_chemical_formula_sum \"Nd2 Co5 Cu4 Cr1\"\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nd Nd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 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 Cr Cr1 1.0000 0.5000 0.7502 0.2514 1.0000\n Cu Cu2 1.0000 0.5000 0.2498 0.7486 1.0000\n Cu Cu3 1.0000 0.5000 0.2498 0.2514 1.0000\n Cu Cu4 1.0000 0.5000 0.7502 0.7486 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6facade1-3b15-453f-b839-9931e7414184", "mp_id": "mp-1220444", "action_prompt": "Change the atom at index 4 into Fl in the cif file. The indices of atoms are started from 0.", "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 Nb4FlNbCdS8\n_chemical_formula_sum \"Nb5 Fl1 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 0.3725 0.4863 0.2499 1.0000\n Nb Nb4 1.0000 0.8863 0.3725 0.7501 1.0000\n Fl Fl1 1.0000 0.4863 0.1137 0.7501 1.0000\n Nb Nb5 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": "ChangeAtomAction", "problem_id": "2d38f2d0-a21b-4fe0-9857-90a1b9cf42e4", "mp_id": "mp-1220553", "action_prompt": "Change the atom at index 20 into Sc in the cif file. The indices of atoms are started from 0.", "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 Ni2N11Cl7Sc\n_chemical_formula_sum \"Ni2 N11 Cl7 Sc1\"\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 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.2602 0.5000 0.6692 1.0000\n Cl Cl2 1.0000 0.7356 0.0000 0.1629 1.0000\n Cl Cl3 1.0000 0.2644 0.0000 0.8371 1.0000\n Cl Cl4 1.0000 0.7398 0.5000 0.3308 1.0000\n Cl Cl5 1.0000 0.7398 0.5000 0.6692 1.0000\n Cl Cl6 1.0000 0.2644 0.0000 0.1629 1.0000\n Cl Cl7 1.0000 0.7356 0.0000 0.8371 1.0000\n Sc Sc1 1.0000 0.2602 0.5000 0.3308 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "92f0cf88-f6d9-4267-9080-0279e17e036c", "mp_id": "mp-1220692", "action_prompt": "Change the atom at index 8 into Tc in the cif file. The indices of atoms are started from 0.", "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 Nb3IrS4TcS3\n_chemical_formula_sum \"Nb3 Ir1 S7 Tc1\"\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 0.5000 0.5000 0.0000 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 Tc Tc1 1.0000 0.4473 0.9607 0.7539 1.0000\n S S5 1.0000 0.9607 0.4473 0.7539 1.0000\n S S6 1.0000 0.9611 0.9611 0.7532 1.0000\n S S7 1.0000 0.4570 0.4570 0.7522 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1a95f6ee-b3e6-4b30-8453-e70e4a9fc72a", "mp_id": "mp-1220760", "action_prompt": "Change the atom at index 19 into Db in the cif file. The indices of atoms are started from 0.", "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 Na3Y3Ir3O10DbO\n_chemical_formula_sum \"Na3 Y3 Ir3 O11 Db1\"\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 0.7849 0.5356 0.0000 1.0000\n O O5 1.0000 0.7585 0.2157 0.0000 1.0000\n O O6 1.0000 0.4507 0.2561 0.0000 1.0000\n O O7 1.0000 0.5389 0.5389 0.5000 1.0000\n O O8 1.0000 0.4531 0.9990 0.5000 1.0000\n O O9 1.0000 0.9990 0.4531 0.5000 1.0000\n O O10 1.0000 0.7983 0.7983 0.5000 1.0000\n Db Db1 1.0000 0.1934 0.0134 0.5000 1.0000\n O O11 1.0000 0.0134 0.1934 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5b63a3e5-1424-4ce7-944a-aae9a660f556", "mp_id": "mp-1221207", "action_prompt": "Change the atom at index 3 into Tl in the cif file. The indices of atoms are started from 0.", "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 Na3TlNa4Ca4Si2P8\n_chemical_formula_sum \"Na7 Tl1 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 Tl Tl1 1.0000 0.2875 0.1357 0.2184 1.0000\n Na Na4 1.0000 0.8496 0.1392 0.2047 1.0000\n Na Na5 1.0000 0.1357 0.2875 0.7184 1.0000\n Na Na6 1.0000 0.7194 0.8623 0.6876 1.0000\n Na Na7 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 0.6061 0.8007 0.0899 1.0000\n P P5 1.0000 0.2015 0.8061 0.1038 1.0000\n P P6 1.0000 0.8007 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": "ChangeAtomAction", "problem_id": "d43b9af0-26f7-4c57-9bb7-4885471f7324", "mp_id": "mp-1221380", "action_prompt": "Change the atom at index 7 into O in the cif file. The indices of atoms are started from 0.", "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 Na3EuTi2NbO13\n_chemical_formula_sum \"Na3 Eu1 Ti2 Nb1 O13\"\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 O O1 1.0000 0.0034 0.4839 0.9869 1.0000\n O O2 1.0000 0.2084 0.8008 0.9809 1.0000\n O O3 1.0000 0.2820 0.2942 0.5329 1.0000\n O O4 1.0000 0.7927 0.2175 0.4592 1.0000\n O O5 1.0000 0.7183 0.7333 0.0453 1.0000\n O O6 1.0000 0.7895 0.2144 0.0414 1.0000\n O O7 1.0000 0.7222 0.7306 0.4554 1.0000\n O O8 1.0000 0.2055 0.7964 0.5214 1.0000\n O O9 1.0000 0.2883 0.2906 0.9647 1.0000\n O O10 1.0000 0.5617 0.9853 0.7544 1.0000\n O O11 1.0000 0.9287 0.4979 0.7463 1.0000\n O O12 1.0000 0.4239 0.0253 0.2470 1.0000\n O O13 1.0000 0.0651 0.5184 0.2529 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a5f0ce99-dc0c-4008-a4d9-5fa45b58d21e", "mp_id": "mp-1221838", "action_prompt": "Change the atom at index 1 into Zn in the cif file. The indices of atoms are started from 0.", "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 MnZnMnCr2O8\n_chemical_formula_sum \"Mn2 Zn1 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 Zn Zn1 1.0000 0.2500 0.8750 0.3750 1.0000\n Mn Mn2 1.0000 0.7500 0.3750 0.3750 1.0000\n Cr Cr1 1.0000 0.5075 0.7537 0.7388 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": "ChangeAtomAction", "problem_id": "3b0333ba-2437-4ef4-b28c-fd65923ff4df", "mp_id": "mp-1221843", "action_prompt": "Change the atom at index 1 into Dy in the cif file. The indices of atoms are started from 0.", "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 MnDyMn4Al8Si4\n_chemical_formula_sum \"Mn5 Dy1 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 Dy Dy1 1.0000 0.4592 0.7094 0.5833 1.0000\n Mn Mn2 1.0000 0.7906 0.0408 0.9167 1.0000\n Mn Mn3 1.0000 0.2020 0.9503 0.0884 1.0000\n Mn Mn4 1.0000 0.5497 0.2980 0.4116 1.0000\n Mn Mn5 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 0.7861 0.3792 0.5826 1.0000\n Si Si3 1.0000 0.1208 0.7139 0.9174 1.0000\n Si Si4 1.0000 0.7971 0.7029 0.2500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d6ebec27-ff68-47a7-92cc-0bb397432f01", "mp_id": "mp-1221998", "action_prompt": "Change the atom at index 8 into Ne in the cif file. The indices of atoms are started from 0.", "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 Mg2Fe4O2NeO3\n_chemical_formula_sum \"Mg2 Fe4 O5 Ne1\"\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 0.0000 1.0000\n O O2 1.0000 1.0000 0.0000 0.5000 1.0000\n Ne Ne1 1.0000 0.8390 0.3223 0.0000 1.0000\n O O3 1.0000 0.3390 0.3222 0.5000 1.0000\n O O4 1.0000 0.1611 0.6777 1.0000 1.0000\n O O5 1.0000 0.6611 0.6777 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5f389d1e-3a2d-4860-99e3-86f9d14a8dab", "mp_id": "mp-1222146", "action_prompt": "Change the atom at index 8 into Cf in the cif file. The indices of atoms are started from 0.", "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 MgIn2Ga2CuO2CfO5\n_chemical_formula_sum \"Mg1 In2 Ga2 Cu1 O7 Cf1\"\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 Cf Cf1 1.0000 0.5000 0.6457 0.6138 1.0000\n O O3 1.0000 0.0000 0.1173 0.6099 1.0000\n O O4 1.0000 0.5000 0.2114 0.8762 1.0000\n O O5 1.0000 0.0000 0.7067 0.8709 1.0000\n O O6 1.0000 0.5000 0.7898 0.1196 1.0000\n O O7 1.0000 0.0000 0.2924 0.1311 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5a9f0f0c-67c0-4a8d-b781-ff4614f98fd6", "mp_id": "mp-1222327", "action_prompt": "Change the atom at index 9 into U in the cif file. The indices of atoms are started from 0.", "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 LiNdMo2O5UO2\n_chemical_formula_sum \"Li1 Nd1 Mo2 O7 U1\"\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 0.4852 0.5944 0.4060 1.0000\n O O2 1.0000 0.1884 0.0792 0.5940 1.0000\n O O3 1.0000 0.3301 0.2351 0.3974 1.0000\n O O4 1.0000 0.8377 0.9327 0.6026 1.0000\n O O5 1.0000 0.7649 0.1623 0.0950 1.0000\n U U1 1.0000 0.0673 0.6699 0.9050 1.0000\n O O6 1.0000 0.9208 0.5148 0.1092 1.0000\n O O7 1.0000 0.4056 0.8116 0.8908 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a8e05e65-c960-41fb-bf64-6e8b64f8d43b", "mp_id": "mp-1222509", "action_prompt": "Change the atom at index 1 into Nb in the cif file. The indices of atoms are started from 0.", "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 LiNbLi2WO6\n_chemical_formula_sum \"Li3 Nb1 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 Nb Nb1 1.0000 0.3449 0.6551 0.0000 1.0000\n Li Li2 1.0000 0.6551 0.3449 0.0000 1.0000\n Li Li3 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 0.3898 0.0659 0.7645 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": "ChangeAtomAction", "problem_id": "b020b6e3-3ea2-41ce-94f3-74f78f328315", "mp_id": "mp-1222563", "action_prompt": "Change the atom at index 16 into Og in the cif file. The indices of atoms are started from 0.", "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 Li4Sc3InSi8OgO23\n_chemical_formula_sum \"Li4 Sc3 In1 Si8 Og1 O23\"\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 Og Og1 1.0000 0.8430 0.7079 0.3426 1.0000\n O O1 1.0000 0.8407 0.2082 0.8417 1.0000\n O O2 1.0000 0.1335 0.0543 0.3955 1.0000\n O O3 1.0000 0.1347 0.5537 0.8961 1.0000\n O O4 1.0000 0.1563 0.2913 0.6573 1.0000\n O O5 1.0000 0.1564 0.7922 0.1575 1.0000\n O O6 1.0000 0.8655 0.9469 0.6034 1.0000\n O O7 1.0000 0.8659 0.4476 0.1039 1.0000\n O O8 1.0000 0.1155 0.9928 0.8684 1.0000\n O O9 1.0000 0.1198 0.4887 0.3619 1.0000\n O O10 1.0000 0.3757 0.0121 0.6269 1.0000\n O O11 1.0000 0.3730 0.5144 0.1346 1.0000\n O O12 1.0000 0.8796 0.0111 0.1379 1.0000\n O O13 1.0000 0.8798 0.5109 0.6377 1.0000\n O O14 1.0000 0.6269 0.9853 0.3656 1.0000\n O O15 1.0000 0.6269 0.4862 0.8653 1.0000\n O O16 1.0000 0.7070 0.8456 0.8094 1.0000\n O O17 1.0000 0.7051 0.3477 0.3097 1.0000\n O O18 1.0000 0.4615 0.3201 0.5233 1.0000\n O O19 1.0000 0.4642 0.8177 0.0265 1.0000\n O O20 1.0000 0.2957 0.1526 0.1908 1.0000\n O O21 1.0000 0.2944 0.6471 0.6865 1.0000\n O O22 1.0000 0.5383 0.6804 0.4760 1.0000\n O O23 1.0000 0.5393 0.1860 0.9806 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e34ae608-5beb-4c3d-9a5e-24ac64c651a4", "mp_id": "mp-1222827", "action_prompt": "Change the atom at index 6 into K in the cif file. The indices of atoms are started from 0.", "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 LaPrMn4KSi3\n_chemical_formula_sum \"La1 Pr1 Mn4 K1 Si3\"\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 K K1 1.0000 0.5000 0.5000 0.1286 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.6264 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.3736 1.0000\n Si Si3 1.0000 0.5000 0.5000 0.8714 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b2bb44c-a16e-4ad2-915f-7771d4824413", "mp_id": "mp-1223169", "action_prompt": "Change the atom at index 8 into Fl in the cif file. The indices of atoms are started from 0.", "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 La3YHf4FlO13\n_chemical_formula_sum \"La3 Y1 Hf4 Fl1 O13\"\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 Fl Fl1 1.0000 0.1321 0.1321 0.1321 1.0000\n O O1 1.0000 0.8679 0.8679 0.8679 1.0000\n O O2 1.0000 0.8749 0.3731 0.3731 1.0000\n O O3 1.0000 0.3595 0.8915 0.8915 1.0000\n O O4 1.0000 0.3731 0.3731 0.8749 1.0000\n O O5 1.0000 0.8915 0.8915 0.3595 1.0000\n O O6 1.0000 0.8915 0.3595 0.8915 1.0000\n O O7 1.0000 0.3731 0.8749 0.3731 1.0000\n O O8 1.0000 0.1251 0.6269 0.6269 1.0000\n O O9 1.0000 0.6405 0.1085 0.1085 1.0000\n O O10 1.0000 0.6269 0.6269 0.1251 1.0000\n O O11 1.0000 0.1085 0.1085 0.6405 1.0000\n O O12 1.0000 0.1085 0.6405 0.1085 1.0000\n O O13 1.0000 0.6269 0.1251 0.6269 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "53988596-c46c-4e39-af20-991ecb9c93a3", "mp_id": "mp-1223295", "action_prompt": "Change the atom at index 13 into Bh in the cif file. The indices of atoms are started from 0.", "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 Li2MgZr2H4O4BhF11\n_chemical_formula_sum \"Li2 Mg1 Zr2 H4 O4 Bh1 F11\"\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 0.4642 0.4394 0.7975 1.0000\n H H4 1.0000 0.5358 0.5606 0.2025 1.0000\n O O1 1.0000 0.3818 0.3447 0.8719 1.0000\n O O2 1.0000 0.6182 0.6553 0.1281 1.0000\n O O3 1.0000 0.3979 0.3472 0.3308 1.0000\n O O4 1.0000 0.6021 0.6528 0.6692 1.0000\n Bh Bh1 1.0000 0.0351 0.6588 0.8119 1.0000\n F F1 1.0000 0.9649 0.3412 0.1881 1.0000\n F F2 1.0000 0.2917 0.9709 0.8321 1.0000\n F F3 1.0000 0.7083 0.0291 0.1679 1.0000\n F F4 1.0000 0.0428 0.7925 0.0824 1.0000\n F F5 1.0000 0.9572 0.2074 0.9176 1.0000\n F F6 1.0000 0.6991 0.0348 0.8039 1.0000\n F F7 1.0000 0.3009 0.9652 0.1961 1.0000\n F F8 1.0000 0.1777 0.9719 0.5146 1.0000\n F F9 1.0000 0.8223 0.0281 0.4854 1.0000\n F F10 1.0000 0.9376 0.3289 0.5543 1.0000\n F F11 1.0000 0.0624 0.6711 0.4457 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dd792c7c-8aad-491e-8977-b6c205881381", "mp_id": "mp-1223429", "action_prompt": "Change the atom at index 33 into Ac in the cif file. The indices of atoms are started from 0.", "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 KNaP6Pb8O17AcO6\n_chemical_formula_sum \"K1 Na1 P6 Pb8 O23 Ac1\"\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 Ac Ac1 1.0000 0.0572 0.3026 0.4209 1.0000\n O O18 1.0000 0.2565 0.9200 0.0813 1.0000\n O O19 1.0000 0.6635 0.7435 0.0813 1.0000\n O O20 1.0000 0.0800 0.3365 0.0813 1.0000\n O O21 1.0000 0.4070 0.3892 0.5803 1.0000\n O O22 1.0000 0.9823 0.5930 0.5803 1.0000\n O O23 1.0000 0.6108 0.0177 0.5803 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d242f962-1f5c-4ad8-9abd-e422c3afe09e", "mp_id": "mp-1223578", "action_prompt": "Change the atom at index 29 into F in the cif file. The indices of atoms are started from 0.", "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 K4Mg8Al4Fe4Si9FSi2O48\n_chemical_formula_sum \"K4 Mg8 Al4 Fe4 Si11 F1 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 0.3306 0.7531 0.4961 1.0000\n Mg Mg6 1.0000 0.3306 0.2532 0.4961 1.0000\n Mg Mg7 1.0000 0.8306 0.5032 0.4961 1.0000\n Mg Mg8 1.0000 0.8306 0.0032 0.4961 1.0000\n Al Al1 1.0000 0.0489 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 F F1 1.0000 0.1205 0.7776 0.7686 1.0000\n Si Si10 1.0000 0.6206 0.0276 0.7686 1.0000\n Si Si11 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": "ChangeAtomAction", "problem_id": "e0637d19-8a5a-45fb-8e7b-226e9c04be5b", "mp_id": "mp-1223597", "action_prompt": "Change the atom at index 25 into Am in the cif file. The indices of atoms are started from 0.", "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 KCa3Mg3AlSi8O9AmO14\n_chemical_formula_sum \"K1 Ca3 Mg3 Al1 Si8 O23 Am1\"\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 Am Am1 1.0000 0.5754 0.2475 0.6106 1.0000\n O O10 1.0000 0.0896 0.2248 0.8869 1.0000\n O O11 1.0000 0.5754 0.7525 0.3894 1.0000\n O O12 1.0000 0.9045 0.7255 0.8861 1.0000\n O O13 1.0000 0.4252 0.2127 0.3882 1.0000\n O O14 1.0000 0.9045 0.2745 0.1139 1.0000\n O O15 1.0000 0.4252 0.7873 0.6118 1.0000\n O O16 1.0000 0.2483 0.6983 0.3641 1.0000\n O O17 1.0000 0.7490 0.2128 0.8562 1.0000\n O O18 1.0000 0.2483 0.3017 0.6359 1.0000\n O O19 1.0000 0.7490 0.7872 0.1438 1.0000\n O O20 1.0000 0.7433 0.8266 0.6373 1.0000\n O O21 1.0000 0.2532 0.2909 0.1414 1.0000\n O O22 1.0000 0.7433 0.1734 0.3627 1.0000\n O O23 1.0000 0.2532 0.7091 0.8586 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ab4c58eb-e6f7-4163-aa7f-7dd9d971059f", "mp_id": "mp-1223626", "action_prompt": "Change the atom at index 13 into Rb in the cif file. The indices of atoms are started from 0.", "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 KBa4Fe8RbFeAs10\n_chemical_formula_sum \"K1 Ba4 Fe9 Rb1 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 0.0000 0.0000 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 Rb Rb1 1.0000 0.8494 0.9499 0.3002 1.0000\n Fe Fe9 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": "ChangeAtomAction", "problem_id": "d23b40fa-b0fa-4bc5-88eb-fb9c08711d97", "mp_id": "mp-1223895", "action_prompt": "Change the atom at index 9 into Tl in the cif file. The indices of atoms are started from 0.", "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 HoScB7TlRh8\n_chemical_formula_sum \"Ho1 Sc1 B7 Tl1 Rh8\"\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sc Sc1 1.0000 0.0000 0.0000 0.5000 1.0000\n B B1 1.0000 0.3314 0.0000 0.1500 1.0000\n B B2 1.0000 0.6686 0.0000 0.1500 1.0000\n B B3 1.0000 0.5000 0.8298 0.6494 1.0000\n B B4 1.0000 0.5000 0.1702 0.6494 1.0000\n B B5 1.0000 0.1702 0.5000 0.3506 1.0000\n B B6 1.0000 0.8298 0.5000 0.3506 1.0000\n B B7 1.0000 0.0000 0.6686 0.8500 1.0000\n Tl Tl1 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": "ChangeAtomAction", "problem_id": "8605da7d-6ad9-4f35-81ab-19a60a5372f8", "mp_id": "mp-1224478", "action_prompt": "Change the atom at index 18 into Bh in the cif file. The indices of atoms are started from 0.", "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 K4Ga2P4H6O2BhO13F4\n_chemical_formula_sum \"K4 Ga2 P4 H6 O15 Bh1 F4\"\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5986 0.4909 0.5794 1.0000\n K K2 1.0000 0.0986 0.5091 0.4206 1.0000\n K K3 1.0000 0.3984 0.5014 0.9157 1.0000\n K K4 1.0000 0.8984 0.4986 0.0843 1.0000\n Ga Ga1 1.0000 0.0037 0.4993 0.7498 1.0000\n Ga Ga2 1.0000 0.5037 0.5007 0.2502 1.0000\n P P1 1.0000 0.7675 0.9847 0.8359 1.0000\n P P2 1.0000 0.2675 0.0153 0.1641 1.0000\n P P3 1.0000 0.2424 0.0143 0.6671 1.0000\n P P4 1.0000 0.7424 0.9857 0.3329 1.0000\n H H1 1.0000 0.6603 0.9524 0.0229 1.0000\n H H2 1.0000 0.1603 0.0476 0.9771 1.0000\n H H3 1.0000 0.3406 0.0436 0.4783 1.0000\n H H4 1.0000 0.8406 0.9564 0.5217 1.0000\n H H5 1.0000 0.5162 0.9786 0.7532 1.0000\n H H6 1.0000 0.0162 0.0214 0.2468 1.0000\n O O1 1.0000 0.8134 0.2465 0.7584 1.0000\n O O2 1.0000 0.3134 0.7535 0.2416 1.0000\n Bh Bh1 1.0000 0.1912 0.7511 0.7438 1.0000\n O O3 1.0000 0.6912 0.2489 0.2562 1.0000\n O O4 1.0000 0.7121 0.0945 0.9642 1.0000\n O O5 1.0000 0.2121 0.9055 0.0358 1.0000\n O O6 1.0000 0.2873 0.9028 0.5361 1.0000\n O O7 1.0000 0.7873 0.0972 0.4639 1.0000\n O O8 1.0000 0.8959 0.7626 0.8591 1.0000\n O O9 1.0000 0.3959 0.2374 0.1409 1.0000\n O O10 1.0000 0.1122 0.2363 0.6449 1.0000\n O O11 1.0000 0.6122 0.7637 0.3551 1.0000\n O O12 1.0000 0.6187 0.8417 0.7793 1.0000\n O O13 1.0000 0.1187 0.1583 0.2207 1.0000\n O O14 1.0000 0.3939 0.1405 0.7209 1.0000\n O O15 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": "ChangeAtomAction", "problem_id": "bd4c63e9-e39f-4ecc-870f-35500902622e", "mp_id": "mp-1224502", "action_prompt": "Change the atom at index 2 into Fe in the cif file. The indices of atoms are started from 0.", "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 Hf2FeHfAl4Co4\n_chemical_formula_sum \"Hf3 Fe1 Al4 Co4\"\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.3340 0.6660 0.2065 1.0000\n Hf Hf2 1.0000 0.6701 0.3299 0.3256 1.0000\n Fe Fe1 1.0000 0.6701 0.3299 0.6744 1.0000\n Hf Hf3 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": "ChangeAtomAction", "problem_id": "1a334863-c0b6-4fa4-b6ab-165dbe1f7fd0", "mp_id": "mp-1225147", "action_prompt": "Change the atom at index 5 into Fr in the cif file. The indices of atoms are started from 0.", "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 Fe4NiFrNi2PdS8\n_chemical_formula_sum \"Fe4 Ni3 Fr1 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 Fr Fr1 1.0000 0.1274 0.6179 0.1274 1.0000\n Ni Ni2 1.0000 0.6179 0.1274 0.1274 1.0000\n Ni Ni3 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 0.7486 0.7486 0.2514 1.0000\n S S2 1.0000 0.2514 0.7486 0.2514 1.0000\n S S3 1.0000 0.7486 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": "ChangeAtomAction", "problem_id": "07ecb159-07f4-4c65-b602-61b4567d469d", "mp_id": "mp-1225213", "action_prompt": "Change the atom at index 6 into C in the cif file. The indices of atoms are started from 0.", "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 Gd6CGd9Mg2Al2Ni4\n_chemical_formula_sum \"Gd15 C1 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 C C1 1.0000 0.0019 0.1870 0.8135 1.0000\n Gd Gd7 1.0000 0.6202 0.8092 0.1879 1.0000\n Gd Gd8 1.0000 0.0008 0.1898 0.1899 1.0000\n Gd Gd9 1.0000 0.0012 0.8070 0.1933 1.0000\n Gd Gd10 1.0000 0.1288 0.5638 0.9397 1.0000\n Gd Gd11 1.0000 0.4959 0.9314 0.9405 1.0000\n Gd Gd12 1.0000 0.4995 0.5646 0.9373 1.0000\n Gd Gd13 1.0000 0.8693 0.9307 0.5656 1.0000\n Gd Gd14 1.0000 0.5032 0.5637 0.5657 1.0000\n Gd Gd15 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": "ChangeAtomAction", "problem_id": "9990dbf3-93f3-4d30-8ecb-a9a3d8043ed1", "mp_id": "mp-1225229", "action_prompt": "Change the atom at index 2 into Ba in the cif file. The indices of atoms are started from 0.", "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 GdFeBaFe8Si2\n_chemical_formula_sum \"Gd1 Fe9 Ba1 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 Ba Ba1 1.0000 0.3615 0.6385 0.3615 1.0000\n Fe Fe2 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe3 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe4 1.0000 0.5000 0.7888 0.7888 1.0000\n Fe Fe5 1.0000 0.5000 0.2112 0.2112 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe7 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe9 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": "ChangeAtomAction", "problem_id": "755dc16c-96f1-4edc-8fbd-260ad9d47122", "mp_id": "mp-1225237", "action_prompt": "Change the atom at index 29 into Am in the cif file. The indices of atoms are started from 0.", "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 Ga2P4C6N4O13AmO2F2\n_chemical_formula_sum \"Ga2 P4 C6 N4 O15 Am1 F2\"\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.7303 0.0001 0.7500 1.0000\n P P2 1.0000 0.0001 0.7303 0.2500 1.0000\n P P3 1.0000 0.2697 0.9999 0.2500 1.0000\n P P4 1.0000 0.9999 0.2697 0.7500 1.0000\n C C1 1.0000 0.6003 0.3997 0.7500 1.0000\n C C2 1.0000 0.3997 0.6003 0.2500 1.0000\n C C3 1.0000 0.4866 0.2663 0.7500 1.0000\n C C4 1.0000 0.2663 0.4866 0.2500 1.0000\n C C5 1.0000 0.5134 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 Am Am1 1.0000 0.1859 0.8141 0.2500 1.0000\n O O14 1.0000 0.2184 0.7816 0.7500 1.0000\n O O15 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": "ChangeAtomAction", "problem_id": "322fd103-dc75-4597-b0f4-4da7f0665b7a", "mp_id": "mp-1225440", "action_prompt": "Change the atom at index 2 into Rg in the cif file. The indices of atoms are started from 0.", "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 Eu2RgEuFe2Sb2O14\n_chemical_formula_sum \"Eu3 Rg1 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 Rg Rg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu3 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 0.5799 0.4227 0.7540 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": "ChangeAtomAction", "problem_id": "cb5b7887-3603-4411-98d2-c3f1500d2277", "mp_id": "mp-1225651", "action_prompt": "Change the atom at index 20 into Xe in the cif file. The indices of atoms are started from 0.", "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 Dy8Cr8S4XeS19\n_chemical_formula_sum \"Dy8 Cr8 S23 Xe1\"\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 0.6092 0.3840 1.0000\n S S4 1.0000 0.0000 0.3908 0.6160 1.0000\n Xe Xe1 1.0000 0.5000 0.5271 0.0952 1.0000\n S S5 1.0000 0.5000 0.4729 0.9048 1.0000\n S S6 1.0000 0.0000 0.9729 0.5952 1.0000\n S S7 1.0000 0.0000 0.0271 0.4048 1.0000\n S S8 1.0000 0.5000 0.8034 0.7141 1.0000\n S S9 1.0000 0.5000 0.1966 0.2859 1.0000\n S S10 1.0000 0.0000 0.6966 0.2141 1.0000\n S S11 1.0000 0.0000 0.3034 0.7859 1.0000\n S S12 1.0000 0.5000 0.9157 0.2368 1.0000\n S S13 1.0000 0.5000 0.0843 0.7632 1.0000\n S S14 1.0000 0.0000 0.5843 0.7368 1.0000\n S S15 1.0000 0.0000 0.4157 0.2632 1.0000\n S S16 1.0000 0.5000 0.5867 0.5688 1.0000\n S S17 1.0000 0.5000 0.4133 0.4312 1.0000\n S S18 1.0000 0.0000 0.9133 0.0688 1.0000\n S S19 1.0000 0.0000 0.0867 0.9312 1.0000\n S S20 1.0000 0.5000 0.8155 0.4715 1.0000\n S S21 1.0000 0.5000 0.1845 0.5285 1.0000\n S S22 1.0000 0.0000 0.6845 0.9715 1.0000\n S S23 1.0000 0.0000 0.3155 0.0285 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d3eb7c51-8922-440c-933d-de7740091d81", "mp_id": "mp-1225781", "action_prompt": "Change the atom at index 2 into Be in the cif file. The indices of atoms are started from 0.", "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 Dy2BeDy3Sc6Si6\n_chemical_formula_sum \"Dy5 Be1 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 Be Be1 1.0000 0.7500 0.9999 0.3118 1.0000\n Dy Dy3 1.0000 0.2499 0.7464 0.9964 1.0000\n Dy Dy4 1.0000 0.2500 0.2539 0.2500 1.0000\n Dy Dy5 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 0.9403 0.0002 0.0250 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": "ChangeAtomAction", "problem_id": "e4bd6731-c034-4276-b42c-742511e19748", "mp_id": "mp-1226113", "action_prompt": "Change the atom at index 24 into Rb in the cif file. The indices of atoms are started from 0.", "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 CuH18PdC4RbN3O11\n_chemical_formula_sum \"Cu1 H18 Pd1 C4 Rb1 N3 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 Rb Rb1 1.0000 0.8921 0.1019 0.8067 1.0000\n N N1 1.0000 0.3021 0.0918 0.8060 1.0000\n N N2 1.0000 0.6989 0.8981 0.1933 1.0000\n N N3 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": "ChangeAtomAction", "problem_id": "ecec2598-9f00-4dfd-9548-5eac7ae1ed2a", "mp_id": "mp-1226144", "action_prompt": "Change the atom at index 0 into B in the cif file. The indices of atoms are started from 0.", "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 BCr11As5C\n_chemical_formula_sum \"B1 Cr11 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 B B1 1.0000 0.0000 0.7276 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.2647 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.3864 0.3895 1.0000\n Cr Cr3 1.0000 0.0000 0.8692 0.8634 1.0000\n Cr Cr4 1.0000 0.0000 0.8692 0.1366 1.0000\n Cr Cr5 1.0000 0.0000 0.3864 0.6106 1.0000\n Cr Cr6 1.0000 0.5000 0.1298 0.5000 1.0000\n Cr Cr7 1.0000 0.5000 0.5995 0.0000 1.0000\n Cr Cr8 1.0000 0.5000 0.2041 0.2057 1.0000\n Cr Cr9 1.0000 0.5000 0.6788 0.6784 1.0000\n Cr Cr10 1.0000 0.5000 0.6788 0.3216 1.0000\n Cr Cr11 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": "ChangeAtomAction", "problem_id": "140810eb-f1f3-4418-86db-f79b1eef8f04", "mp_id": "mp-1226291", "action_prompt": "Change the atom at index 2 into Tm in the cif file. The indices of atoms are started from 0.", "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 Cr2TmAgSn2S8\n_chemical_formula_sum \"Cr2 Tm1 Ag1 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 Tm Tm1 1.0000 0.8848 0.6348 0.2500 1.0000\n Ag Ag1 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 0.2815 0.2450 0.0366 1.0000\n S S8 1.0000 0.7084 0.2450 0.4634 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "822396dc-9369-47cb-8e3a-6d7b33dfcd17", "mp_id": "mp-1226695", "action_prompt": "Change the atom at index 41 into Dy in the cif file. The indices of atoms are started from 0.", "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 Co2H30Br4N5DyN6O4\n_chemical_formula_sum \"Co2 H30 Br4 N11 Dy1 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 0.5304 0.2807 0.9597 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 Dy Dy1 1.0000 0.1095 0.5254 0.2403 1.0000\n N N6 1.0000 0.6741 0.2773 0.9284 1.0000\n N N7 1.0000 0.7220 0.3191 0.5720 1.0000\n N N8 1.0000 0.3259 0.7227 0.0716 1.0000\n N N9 1.0000 0.2780 0.6809 0.4280 1.0000\n N N10 1.0000 0.9156 0.0639 0.7466 1.0000\n N N11 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": "ChangeAtomAction", "problem_id": "11110264-c4fd-4ebd-b8e9-6cf83f8b3176", "mp_id": "mp-1227099", "action_prompt": "Change the atom at index 19 into Ta in the cif file. The indices of atoms are started from 0.", "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 Ca2Y2Ti4O11Ta\n_chemical_formula_sum \"Ca2 Y2 Ti4 O11 Ta1\"\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 0.0155 0.6867 0.0000 1.0000\n Ti Ti1 1.0000 0.0003 0.2471 0.7505 1.0000\n Ti Ti2 1.0000 0.5003 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 Ta Ta1 1.0000 0.9146 0.2813 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f82d3dd7-eb57-4fae-9dc5-9d56bfb33d7b", "mp_id": "mp-1227106", "action_prompt": "Change the atom at index 19 into Yb in the cif file. The indices of atoms are started from 0.", "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 CaMg3Si4O11Yb\n_chemical_formula_sum \"Ca1 Mg3 Si4 O11 Yb1\"\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 0.8677 0.3802 0.6103 1.0000\n O O6 1.0000 0.6198 0.1323 0.3897 1.0000\n O O7 1.0000 0.1107 0.6160 0.9233 1.0000\n O O8 1.0000 0.3840 0.8893 0.0767 1.0000\n O O9 1.0000 0.6637 0.6351 0.2642 1.0000\n O O10 1.0000 0.3649 0.3363 0.7358 1.0000\n O O11 1.0000 0.3255 0.3750 0.2422 1.0000\n Yb Yb1 1.0000 0.6250 0.6745 0.7578 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2f587c54-012e-4a04-9112-3e0c209f52a4", "mp_id": "mp-1227447", "action_prompt": "Change the atom at index 20 into Bk in the cif file. The indices of atoms are started from 0.", "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 Fe20BkFe9Ge6P6\n_chemical_formula_sum \"Fe29 Bk1 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 Bk Bk1 1.0000 0.6629 0.3311 0.3925 1.0000\n Fe Fe21 1.0000 0.3318 0.6689 0.3925 1.0000\n Fe Fe22 1.0000 0.3234 0.6548 0.9136 1.0000\n Fe Fe23 1.0000 0.6686 0.3452 0.9136 1.0000\n Fe Fe24 1.0000 0.3576 0.0000 0.0893 1.0000\n Fe Fe25 1.0000 0.6355 0.6185 0.0691 1.0000\n Fe Fe26 1.0000 0.0170 0.3815 0.0691 1.0000\n Fe Fe27 1.0000 0.6487 0.0000 0.5896 1.0000\n Fe Fe28 1.0000 0.3468 0.3498 0.5919 1.0000\n Fe Fe29 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": "ChangeAtomAction", "problem_id": "a4a9d7bc-faf7-4423-840d-eec456a42b2f", "mp_id": "mp-1227574", "action_prompt": "Change the atom at index 9 into Cr in the cif file. The indices of atoms are started from 0.", "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 Ca4Cd3Au2CrAu2\n_chemical_formula_sum \"Ca4 Cd3 Au4 Cr1\"\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 0.3644 0.5599 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 Cr Cr1 1.0000 0.0000 0.2507 0.8684 1.0000\n Au Au3 1.0000 0.0000 0.7471 0.6339 1.0000\n Au Au4 1.0000 0.5000 0.6473 0.4327 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9484e305-2df0-4462-a94e-3997ebecb0d8", "mp_id": "mp-1227644", "action_prompt": "Change the atom at index 11 into Og in the cif file. The indices of atoms are started from 0.", "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 Ca4Mg3FeSi3OgSi4O24\n_chemical_formula_sum \"Ca4 Mg3 Fe1 Si7 Og1 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 Og Og1 1.0000 0.5403 0.1936 0.3095 1.0000\n Si Si4 1.0000 0.6338 0.3799 0.9035 1.0000\n Si Si5 1.0000 0.1350 0.3813 0.4025 1.0000\n Si Si6 1.0000 0.4585 0.8054 0.6908 1.0000\n Si Si7 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 0.3142 0.3340 0.3159 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": "ChangeAtomAction", "problem_id": "15c8a527-01a3-48f9-9889-2a4b495242fb", "mp_id": "mp-1227756", "action_prompt": "Change the atom at index 10 into At in the cif file. The indices of atoms are started from 0.", "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 Ca4La2Ge2S2AtS5Cl6\n_chemical_formula_sum \"Ca4 La2 Ge2 S7 At1 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 0.3339 0.6661 0.6494 1.0000\n At At1 1.0000 0.0904 0.5405 0.1428 1.0000\n S S3 1.0000 0.4595 0.9096 0.1428 1.0000\n S S4 1.0000 0.4543 0.5457 0.1439 1.0000\n S S5 1.0000 0.9096 0.4595 0.6428 1.0000\n S S6 1.0000 0.5405 0.0904 0.6428 1.0000\n S S7 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": "ChangeAtomAction", "problem_id": "d17b40e9-bc03-4e3c-806e-ffb1f78be2e3", "mp_id": "mp-1227836", "action_prompt": "Change the atom at index 9 into Sb in the cif file. The indices of atoms are started from 0.", "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 BaNdFe2O5Sb\n_chemical_formula_sum \"Ba1 Nd1 Fe2 O5 Sb1\"\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 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "173bdfb3-62f6-4bb8-9d20-bec2599e1a47", "mp_id": "mp-1227849", "action_prompt": "Change the atom at index 18 into U in the cif file. The indices of atoms are started from 0.", "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 CaV4O13UO\n_chemical_formula_sum \"Ca1 V4 O14 U1\"\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2642 0.7492 0.4984 1.0000\n V V1 1.0000 0.9012 0.7188 0.0779 1.0000\n V V2 1.0000 0.1392 0.2516 0.9408 1.0000\n V V3 1.0000 0.7127 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 U U1 1.0000 0.3872 0.3680 0.9552 1.0000\n O O14 1.0000 0.8549 0.9373 0.4876 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c79ec5fe-f181-42b0-b52d-00ac87d833f4", "mp_id": "mp-1227954", "action_prompt": "Change the atom at index 15 into Bh in the cif file. The indices of atoms are started from 0.", "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 CaMn14BhMn10FeSi4SbO44\n_chemical_formula_sum \"Ca1 Mn24 Bh1 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 Bh Bh1 1.0000 0.8673 0.2342 0.9665 1.0000\n Mn Mn15 1.0000 0.8676 0.2327 0.4673 1.0000\n Mn Mn16 1.0000 0.3669 0.2343 0.9665 1.0000\n Mn Mn17 1.0000 0.1167 0.2333 0.7167 1.0000\n Mn Mn18 1.0000 0.6168 0.2338 0.2154 1.0000\n Mn Mn19 1.0000 0.6328 0.7643 0.5338 1.0000\n Mn Mn20 1.0000 0.1346 0.7688 0.0325 1.0000\n Mn Mn21 1.0000 0.1313 0.7642 0.5339 1.0000\n Mn Mn22 1.0000 0.6343 0.7689 0.0325 1.0000\n Mn Mn23 1.0000 0.8839 0.7678 0.2827 1.0000\n Mn Mn24 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": "ChangeAtomAction", "problem_id": "35cb5902-8db2-45fc-bf25-84c3c4ab2d50", "mp_id": "mp-1228056", "action_prompt": "Change the atom at index 12 into Al in the cif file. The indices of atoms are started from 0.", "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 Ba3NaB8AlB15\n_chemical_formula_sum \"Ba3 Na1 B23 Al1\"\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.2456 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.7544 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.2022 0.5000 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 Al Al1 1.0000 0.5000 0.2022 0.1229 1.0000\n B B9 1.0000 0.5000 0.2045 0.3747 1.0000\n B B10 1.0000 0.5000 0.2045 0.6253 1.0000\n B B11 1.0000 0.5000 0.2022 0.8771 1.0000\n B B12 1.0000 0.5000 0.5000 0.0491 1.0000\n B B13 1.0000 0.5000 0.5000 0.3002 1.0000\n B B14 1.0000 0.5000 0.5000 0.5512 1.0000\n B B15 1.0000 0.5000 0.5000 0.8023 1.0000\n B B16 1.0000 0.5000 0.7978 0.1229 1.0000\n B B17 1.0000 0.5000 0.7955 0.3747 1.0000\n B B18 1.0000 0.5000 0.7955 0.6253 1.0000\n B B19 1.0000 0.5000 0.7978 0.8771 1.0000\n B B20 1.0000 0.7978 0.5000 0.1229 1.0000\n B B21 1.0000 0.7955 0.5000 0.3747 1.0000\n B B22 1.0000 0.7955 0.5000 0.6253 1.0000\n B B23 1.0000 0.7978 0.5000 0.8771 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "99f42bf1-efbe-4736-be6a-25adfe37e2d9", "mp_id": "mp-1228315", "action_prompt": "Change the atom at index 4 into Hf in the cif file. The indices of atoms are started from 0.", "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 Ba4HfYCu7O15\n_chemical_formula_sum \"Ba4 Hf1 Y1 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 Hf Hf1 1.0000 0.3848 0.6152 0.5000 1.0000\n Y Y1 1.0000 0.6152 0.3848 0.5000 1.0000\n Cu Cu1 1.0000 0.9184 0.0816 0.0000 1.0000\n Cu Cu2 1.0000 0.0816 0.9184 0.0000 1.0000\n Cu Cu3 1.0000 0.7701 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": "ChangeAtomAction", "problem_id": "db5840a1-ee49-4a78-b87a-3d6a766dc359", "mp_id": "mp-1228494", "action_prompt": "Change the atom at index 8 into In in the cif file. The indices of atoms are started from 0.", "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 Ba2PrPbO4InO\n_chemical_formula_sum \"Ba2 Pr1 Pb1 O5 In1\"\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7515 0.7515 0.2398 1.0000\n Ba Ba2 1.0000 0.2485 0.2485 0.7602 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Pb Pb1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7860 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 In In1 1.0000 0.2592 0.2592 0.3165 1.0000\n O O5 1.0000 0.7408 0.7408 0.6835 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "543b56ef-18c8-4089-b95c-55bcb39eba1a", "mp_id": "mp-1228522", "action_prompt": "Change the atom at index 10 into V in the cif file. The indices of atoms are started from 0.", "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 Al4Zn4S2VS7\n_chemical_formula_sum \"Al4 Zn4 S9 V1\"\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 0.8645 0.7602 0.3088 1.0000\n Zn Zn3 1.0000 0.3793 0.0309 0.1114 1.0000\n Zn Zn4 1.0000 0.3645 0.2398 0.6912 1.0000\n S S1 1.0000 0.4939 0.9600 0.9005 1.0000\n S S2 1.0000 0.5019 0.5726 0.6986 1.0000\n V V1 1.0000 0.5089 0.1638 0.4954 1.0000\n S S3 1.0000 0.4901 0.7556 0.3096 1.0000\n S S4 1.0000 0.5072 0.3767 0.0948 1.0000\n S S5 1.0000 0.9939 0.0400 0.0995 1.0000\n S S6 1.0000 0.0072 0.6233 0.9052 1.0000\n S S7 1.0000 0.9901 0.2444 0.6904 1.0000\n S S8 1.0000 0.0089 0.8362 0.5046 1.0000\n S S9 1.0000 0.0019 0.4274 0.3014 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "334344f0-275f-4873-9b4c-3e729c3afe2b", "mp_id": "mp-1228836", "action_prompt": "Change the atom at index 22 into Zr in the cif file. The indices of atoms are started from 0.", "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 Ba2Fe20ZrFe3O38\n_chemical_formula_sum \"Ba2 Fe23 Zr1 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 Zr Zr1 1.0000 0.0000 0.0000 0.4998 1.0000\n Fe Fe21 1.0000 0.0000 0.0000 0.9998 1.0000\n Fe Fe22 1.0000 0.0000 0.0000 0.2432 1.0000\n Fe Fe23 1.0000 0.0000 0.0000 0.7432 1.0000\n O O1 1.0000 0.0000 0.0000 0.3487 1.0000\n O O2 1.0000 0.0000 0.0000 0.6517 1.0000\n O O3 1.0000 0.0000 0.0000 0.8487 1.0000\n O O4 1.0000 0.0000 0.0000 0.1517 1.0000\n O O5 1.0000 0.5027 0.4973 0.3501 1.0000\n O O6 1.0000 0.5027 0.0055 0.3501 1.0000\n O O7 1.0000 0.9945 0.4973 0.3501 1.0000\n O O8 1.0000 0.4966 0.5034 0.6496 1.0000\n O O9 1.0000 0.4966 0.9933 0.6496 1.0000\n O O10 1.0000 0.0067 0.5034 0.6496 1.0000\n O O11 1.0000 0.4973 0.5027 0.8501 1.0000\n O O12 1.0000 0.4973 0.9945 0.8501 1.0000\n O O13 1.0000 0.0055 0.5027 0.8501 1.0000\n O O14 1.0000 0.5034 0.4966 0.1496 1.0000\n O O15 1.0000 0.5034 0.0067 0.1496 1.0000\n O O16 1.0000 0.9933 0.4966 0.1496 1.0000\n O O17 1.0000 0.1554 0.8446 0.4475 1.0000\n O O18 1.0000 0.1554 0.3107 0.4475 1.0000\n O O19 1.0000 0.6893 0.8446 0.4475 1.0000\n O O20 1.0000 0.8447 0.1553 0.5527 1.0000\n O O21 1.0000 0.8447 0.6894 0.5527 1.0000\n O O22 1.0000 0.3106 0.1553 0.5527 1.0000\n O O23 1.0000 0.8446 0.1554 0.9475 1.0000\n O O24 1.0000 0.8446 0.6893 0.9475 1.0000\n O O25 1.0000 0.3107 0.1554 0.9475 1.0000\n O O26 1.0000 0.1553 0.8447 0.0527 1.0000\n O O27 1.0000 0.1553 0.3106 0.0527 1.0000\n O O28 1.0000 0.6894 0.8447 0.0527 1.0000\n O O29 1.0000 0.1824 0.8176 0.2494 1.0000\n O O30 1.0000 0.1824 0.3648 0.2494 1.0000\n O O31 1.0000 0.6352 0.8176 0.2494 1.0000\n O O32 1.0000 0.8176 0.1824 0.7494 1.0000\n O O33 1.0000 0.8176 0.6352 0.7494 1.0000\n O O34 1.0000 0.3648 0.1824 0.7494 1.0000\n O O35 1.0000 0.3333 0.6667 0.5553 1.0000\n O O36 1.0000 0.6667 0.3333 0.4444 1.0000\n O O37 1.0000 0.6667 0.3333 0.0553 1.0000\n O O38 1.0000 0.3333 0.6667 0.9444 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "47866b22-4be2-4d5d-92db-f06652c83c7a", "mp_id": "mp-1229286", "action_prompt": "Change the atom at index 14 into Pm in the cif file. The indices of atoms are started from 0.", "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 Ba14PmBa36Pd24O10\n_chemical_formula_sum \"Ba50 Pm1 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 Pm Pm1 1.0000 0.0705 0.5351 0.6339 1.0000\n Ba Ba15 1.0000 0.7889 0.5764 0.8869 1.0000\n Ba Ba16 1.0000 0.4566 0.9118 0.2191 1.0000\n Ba Ba17 1.0000 0.1218 0.2432 0.5537 1.0000\n Ba Ba18 1.0000 0.5635 0.4637 0.7749 1.0000\n Ba Ba19 1.0000 0.2185 0.7820 0.1093 1.0000\n Ba Ba20 1.0000 0.8970 0.1306 0.4417 1.0000\n Ba Ba21 1.0000 0.4321 0.2146 0.8918 1.0000\n Ba Ba22 1.0000 0.0877 0.5425 0.2191 1.0000\n Ba Ba23 1.0000 0.7665 0.8820 0.5584 1.0000\n Ba Ba24 1.0000 0.5499 0.0995 0.7756 1.0000\n Ba Ba25 1.0000 0.1983 0.4321 0.1090 1.0000\n Ba Ba26 1.0000 0.8835 0.7660 0.4421 1.0000\n Ba Ba27 1.0000 0.7832 0.2164 0.8925 1.0000\n Ba Ba28 1.0000 0.4484 0.5502 0.2243 1.0000\n Ba Ba29 1.0000 0.1159 0.8818 0.5585 1.0000\n Ba Ba30 1.0000 0.9003 0.4640 0.7749 1.0000\n Ba Ba31 1.0000 0.5673 0.8011 0.1091 1.0000\n Ba Ba32 1.0000 0.2341 0.1312 0.4417 1.0000\n Ba Ba33 1.0000 0.8762 0.7527 0.6961 1.0000\n Ba Ba34 1.0000 0.5421 0.0848 0.0307 1.0000\n Ba Ba35 1.0000 0.2091 0.4197 0.3626 1.0000\n Ba Ba36 1.0000 0.1045 0.8664 0.8094 1.0000\n Ba Ba37 1.0000 0.7830 0.2165 0.1417 1.0000\n Ba Ba38 1.0000 0.4379 0.5335 0.4761 1.0000\n Ba Ba39 1.0000 0.2384 0.1193 0.6907 1.0000\n Ba Ba40 1.0000 0.9151 0.4584 0.0307 1.0000\n Ba Ba41 1.0000 0.5731 0.7872 0.3572 1.0000\n Ba Ba42 1.0000 0.1197 0.2393 0.8095 1.0000\n Ba Ba43 1.0000 0.8040 0.5711 0.1423 1.0000\n Ba Ba44 1.0000 0.4529 0.9056 0.4761 1.0000\n Ba Ba45 1.0000 0.8811 0.1192 0.6905 1.0000\n Ba Ba46 1.0000 0.5496 0.4519 0.0250 1.0000\n Ba Ba47 1.0000 0.2141 0.7848 0.3573 1.0000\n Ba Ba48 1.0000 0.7624 0.8663 0.8093 1.0000\n Ba Ba49 1.0000 0.4284 0.1961 0.1422 1.0000\n Ba Ba50 1.0000 0.0956 0.5327 0.4762 1.0000\n Pd Pd1 1.0000 0.4777 0.5171 0.8801 1.0000\n Pd Pd2 1.0000 0.1483 0.8556 0.2140 1.0000\n Pd Pd3 1.0000 0.8111 0.1843 0.5469 1.0000\n Pd Pd4 1.0000 0.4797 0.9598 0.8792 1.0000\n Pd Pd5 1.0000 0.1487 0.2923 0.2136 1.0000\n Pd Pd6 1.0000 0.8126 0.6261 0.5463 1.0000\n Pd Pd7 1.0000 0.6646 0.3303 0.6932 1.0000\n Pd Pd8 1.0000 0.3365 0.6656 0.0261 1.0000\n Pd Pd9 1.0000 0.9973 0.9962 0.3600 1.0000\n Pd Pd10 1.0000 0.0404 0.5182 0.8792 1.0000\n Pd Pd11 1.0000 0.7069 0.8517 0.2144 1.0000\n Pd Pd12 1.0000 0.3726 0.1843 0.5472 1.0000\n Pd Pd13 1.0000 0.1948 0.8079 0.7014 1.0000\n Pd Pd14 1.0000 0.8608 0.1398 0.0341 1.0000\n Pd Pd15 1.0000 0.5271 0.4739 0.3680 1.0000\n Pd Pd16 1.0000 0.1932 0.3862 0.7016 1.0000\n Pd Pd17 1.0000 0.8606 0.7219 0.0347 1.0000\n Pd Pd18 1.0000 0.5267 0.0529 0.3684 1.0000\n Pd Pd19 1.0000 0.0004 0.0012 0.8950 1.0000\n Pd Pd20 1.0000 0.6662 0.3342 0.2287 1.0000\n Pd Pd21 1.0000 0.3341 0.6682 0.5617 1.0000\n Pd Pd22 1.0000 0.6127 0.8076 0.7014 1.0000\n Pd Pd23 1.0000 0.2796 0.1404 0.0340 1.0000\n Pd Pd24 1.0000 0.9455 0.4734 0.3686 1.0000\n O O1 1.0000 0.6634 0.3270 0.8343 1.0000\n O O2 1.0000 0.3361 0.6637 0.1683 1.0000\n O O3 1.0000 0.9966 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": "ChangeAtomAction", "problem_id": "8b6d116d-b4b4-4ba9-bd01-cfbd7ff58eb4", "mp_id": "mp-1232260", "action_prompt": "Change the atom at index 15 into Dy in the cif file. The indices of atoms are started from 0.", "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 Mg4In8S3DyS12\n_chemical_formula_sum \"Mg4 In8 S15 Dy1\"\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1246 0.4254 1.0000\n Mg Mg2 1.0000 0.2500 0.8754 0.5746 1.0000\n Mg Mg3 1.0000 0.2500 0.3754 0.9254 1.0000\n Mg Mg4 1.0000 0.7500 0.6246 0.0746 1.0000\n In In1 1.0000 0.2500 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 Dy Dy1 1.0000 0.7500 0.5253 0.8905 1.0000\n S S4 1.0000 0.2500 0.0322 0.8817 1.0000\n S S5 1.0000 0.7500 0.9678 0.1183 1.0000\n S S6 1.0000 0.7500 0.4678 0.3817 1.0000\n S S7 1.0000 0.2500 0.5322 0.6183 1.0000\n S S8 1.0000 0.2500 0.2145 0.2649 1.0000\n S S9 1.0000 0.7500 0.7855 0.7351 1.0000\n S S10 1.0000 0.7500 0.2855 0.7649 1.0000\n S S11 1.0000 0.2500 0.7145 0.2351 1.0000\n S S12 1.0000 0.7500 0.2507 0.0228 1.0000\n S S13 1.0000 0.2500 0.7493 0.9772 1.0000\n S S14 1.0000 0.2500 0.2493 0.5228 1.0000\n S S15 1.0000 0.7500 0.7507 0.4772 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6a287b84-47af-4a8e-8744-91fc1bf71e92", "mp_id": "mp-1232340", "action_prompt": "Change the atom at index 2 into Th in the cif file. The indices of atoms are started from 0.", "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 Ba2ThCu2MoO8\n_chemical_formula_sum \"Ba2 Th1 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 Th Th1 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 0.0000 0.0000 0.8463 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a825ef6b-f454-4177-afb2-36e8f3c9b387", "mp_id": "mp-1233155", "action_prompt": "Change the atom at index 0 into Na in the cif file. The indices of atoms are started from 0.", "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 NaRb11CaCl4O4\n_chemical_formula_sum \"Na1 Rb11 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 Na Na1 1.0000 0.0982 0.5005 0.2500 1.0000\n Rb Rb1 1.0000 0.2436 0.1651 0.4866 1.0000\n Rb Rb2 1.0000 0.2436 0.1651 0.0134 1.0000\n Rb Rb3 1.0000 0.2895 0.6913 0.9504 1.0000\n Rb Rb4 1.0000 0.2895 0.6913 0.5496 1.0000\n Rb Rb5 1.0000 0.4518 0.9561 0.2500 1.0000\n Rb Rb6 1.0000 0.5627 0.0458 0.7500 1.0000\n Rb Rb7 1.0000 0.7349 0.3018 0.0312 1.0000\n Rb Rb8 1.0000 0.7349 0.3018 0.4688 1.0000\n Rb Rb9 1.0000 0.7720 0.8449 0.0512 1.0000\n Rb Rb10 1.0000 0.7720 0.8449 0.4488 1.0000\n Rb Rb11 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": "ChangeAtomAction", "problem_id": "cd4f81e5-526e-4ef5-9215-801b76ef122a", "mp_id": "mp-1233280", "action_prompt": "Change the atom at index 10 into Cd in the cif file. The indices of atoms are started from 0.", "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 MgV4Cu3O2CdO9\n_chemical_formula_sum \"Mg1 V4 Cu3 O11 Cd1\"\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6736 0.5391 0.1337 1.0000\n V V1 1.0000 0.5222 0.5047 0.5147 1.0000\n V V2 1.0000 0.0116 0.5081 0.0146 1.0000\n V V3 1.0000 0.0143 0.0008 0.5058 1.0000\n V V4 1.0000 0.5259 0.9979 0.0080 1.0000\n Cu Cu1 1.0000 0.0194 0.5112 0.5101 1.0000\n Cu Cu2 1.0000 0.2851 0.4240 0.8610 1.0000\n Cu Cu3 1.0000 0.5198 0.0066 0.5131 1.0000\n O O1 1.0000 0.1261 0.8239 0.3250 1.0000\n O O2 1.0000 0.8223 0.6852 0.5005 1.0000\n Cd Cd1 1.0000 0.3161 0.5041 0.1918 1.0000\n O O3 1.0000 0.2110 0.6987 0.8839 1.0000\n O O4 1.0000 0.7390 0.5265 0.8397 1.0000\n O O5 1.0000 0.2141 0.3289 0.5226 1.0000\n O O6 1.0000 0.7147 0.8942 0.1949 1.0000\n O O7 1.0000 0.3459 0.1367 0.8383 1.0000\n O O8 1.0000 0.8339 0.3201 0.1416 1.0000\n O O9 1.0000 0.5279 0.8145 0.6950 1.0000\n O O10 1.0000 0.5080 0.2010 0.3325 1.0000\n O O11 1.0000 0.8920 0.1780 0.6920 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c2a63a65-94dc-46b2-921f-c46f2030588a", "mp_id": "mp-1233390", "action_prompt": "Change the atom at index 20 into Sg in the cif file. The indices of atoms are started from 0.", "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 MgTi3V5O11SgO4\n_chemical_formula_sum \"Mg1 Ti3 V5 O15 Sg1\"\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 0.3377 0.1633 0.1061 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 Sg Sg1 1.0000 0.5232 0.0408 0.8205 1.0000\n O O12 1.0000 0.6648 0.3573 0.6061 1.0000\n O O13 1.0000 0.8307 0.6681 0.1065 1.0000\n O O14 1.0000 0.9424 0.4826 0.8399 1.0000\n O O15 1.0000 0.8509 0.1796 0.1085 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3550d285-842d-4258-9266-0af82f8a8319", "mp_id": "mp-1233443", "action_prompt": "Change the atom at index 18 into Na in the cif file. The indices of atoms are started from 0.", "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 Ba10MgAs6ClNaO24\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl1 Na1 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 Na Na1 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 0.2271 0.8816 0.9211 1.0000\n O O21 1.0000 0.4915 0.8404 0.2690 1.0000\n O O22 1.0000 0.2607 0.8981 0.5560 1.0000\n O O23 1.0000 0.6517 0.7511 0.5554 1.0000\n O O24 1.0000 0.5363 0.1080 0.1708 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "166bac66-8bdc-4d2a-836f-a03bef22117a", "mp_id": "mp-1233468", "action_prompt": "Change the atom at index 8 into Pm in the cif file. The indices of atoms are started from 0.", "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 MgFe6SbPmSb8I6O18\n_chemical_formula_sum \"Mg1 Fe6 Sb9 Pm1 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 Pm Pm1 1.0000 0.1010 0.8116 0.4972 1.0000\n Sb Sb2 1.0000 0.2251 0.1842 0.2512 1.0000\n Sb Sb3 1.0000 0.7749 0.8158 0.7488 1.0000\n Sb Sb4 1.0000 0.5472 0.1888 0.7369 1.0000\n Sb Sb5 1.0000 0.4528 0.8112 0.2631 1.0000\n Sb Sb6 1.0000 0.2146 0.2624 0.9743 1.0000\n Sb Sb7 1.0000 0.7854 0.7376 0.0257 1.0000\n Sb Sb8 1.0000 0.7902 0.3144 0.2024 1.0000\n Sb Sb9 1.0000 0.2098 0.6856 0.7976 1.0000\n I I1 1.0000 0.7230 0.3436 0.9332 1.0000\n I I2 1.0000 0.2770 0.6564 0.0668 1.0000\n I I3 1.0000 0.9011 0.6758 0.2965 1.0000\n I I4 1.0000 0.0989 0.3242 0.7035 1.0000\n I I5 1.0000 0.4755 0.3194 0.4147 1.0000\n I I6 1.0000 0.5245 0.6806 0.5853 1.0000\n O O1 1.0000 0.1429 0.0683 0.9839 1.0000\n O O2 1.0000 0.8571 0.9317 0.0161 1.0000\n O O3 1.0000 0.8494 0.9745 0.4785 1.0000\n O O4 1.0000 0.1506 0.0255 0.5215 1.0000\n O O5 1.0000 0.7893 0.1032 0.1845 1.0000\n O O6 1.0000 0.2107 0.8968 0.8155 1.0000\n O O7 1.0000 0.4445 0.1272 0.8912 1.0000\n O O8 1.0000 0.5555 0.8728 0.1088 1.0000\n O O9 1.0000 0.7869 0.0301 0.7715 1.0000\n O O10 1.0000 0.2131 0.9699 0.2285 1.0000\n O O11 1.0000 0.4861 0.0350 0.6599 1.0000\n O O12 1.0000 0.5139 0.9650 0.3401 1.0000\n O O13 1.0000 0.0399 0.2851 0.1360 1.0000\n O O14 1.0000 0.9601 0.7149 0.8640 1.0000\n O O15 1.0000 0.0619 0.7773 0.6632 1.0000\n O O16 1.0000 0.9381 0.2227 0.3368 1.0000\n O O17 1.0000 0.6241 0.8044 0.8978 1.0000\n O O18 1.0000 0.3759 0.1956 0.1022 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1d7d9799-caa2-42f6-81df-5875a19fd3f6", "mp_id": "mp-1233776", "action_prompt": "Change the atom at index 15 into Ag in the cif file. The indices of atoms are started from 0.", "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 CaCd4Tc4O6AgO5\n_chemical_formula_sum \"Ca1 Cd4 Tc4 O11 Ag1\"\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 Ag Ag1 1.0000 0.7108 0.8119 0.5200 1.0000\n O O7 1.0000 0.8288 0.1606 0.9407 1.0000\n O O8 1.0000 0.6276 0.9182 0.1882 1.0000\n O O9 1.0000 0.1104 0.3280 0.1900 1.0000\n O O10 1.0000 0.4601 0.8823 0.7482 1.0000\n O O11 1.0000 0.0479 0.6011 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "eae149a8-f8e0-4ef2-8ffe-e6fe6ee6c1e5", "mp_id": "mp-1233932", "action_prompt": "Change the atom at index 19 into Ho in the cif file. The indices of atoms are started from 0.", "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 CaMn2P4O12HoO\n_chemical_formula_sum \"Ca1 Mn2 P4 O13 Ho1\"\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 Ho Ho1 1.0000 0.0645 0.7303 0.6886 1.0000\n O O13 1.0000 0.0224 0.1934 0.6679 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7c975e40-0dca-497a-9ca1-81ab6a9266e3", "mp_id": "mp-1233998", "action_prompt": "Change the atom at index 31 into Ra in the cif file. The indices of atoms are started from 0.", "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 MgMn8S8O14RaO9\n_chemical_formula_sum \"Mg1 Mn8 S8 O23 Ra1\"\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 0.8768 0.8058 0.7320 1.0000\n Mn Mn8 1.0000 0.1049 0.6919 0.2509 1.0000\n S S1 1.0000 0.5632 0.4850 0.6888 1.0000\n S S2 1.0000 0.4957 0.0251 0.1797 1.0000\n S S3 1.0000 0.5267 0.5251 0.3274 1.0000\n S S4 1.0000 0.4733 0.9625 0.7960 1.0000\n S S5 1.0000 0.0957 0.7632 0.5034 1.0000\n S S6 1.0000 0.8988 0.7491 0.0085 1.0000\n S S7 1.0000 0.9389 0.2491 0.4807 1.0000\n S S8 1.0000 0.9858 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 Ra Ra1 1.0000 0.2615 0.9468 0.2349 1.0000\n O O15 1.0000 0.8293 0.5738 0.7056 1.0000\n O O16 1.0000 0.0116 0.7296 0.9031 1.0000\n O O17 1.0000 0.9789 0.7708 0.3910 1.0000\n O O18 1.0000 0.9397 0.2936 0.1219 1.0000\n O O19 1.0000 0.0778 0.2270 0.5889 1.0000\n O O20 1.0000 0.5269 0.8003 0.8206 1.0000\n O O21 1.0000 0.4656 0.6884 0.3340 1.0000\n O O22 1.0000 0.4383 0.1916 0.1732 1.0000\n O O23 1.0000 0.6055 0.3167 0.6858 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "18fa3f90-eedc-4e5d-82e4-8f2263072b8d", "mp_id": "mp-1234032", "action_prompt": "Change the atom at index 21 into Pd in the cif file. The indices of atoms are started from 0.", "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 MgFe8O12PdOF2\n_chemical_formula_sum \"Mg1 Fe8 O13 Pd1 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 Pd Pd1 1.0000 0.8500 0.2239 0.3686 1.0000\n O O13 1.0000 0.8165 0.1919 0.6282 1.0000\n F F1 1.0000 0.6960 0.7097 0.5009 1.0000\n F F2 1.0000 0.7987 0.1956 0.8810 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "00193cde-0a7e-4e2d-a5b9-06552385206d", "mp_id": "mp-1234239", "action_prompt": "Change the atom at index 30 into Ts in the cif file. The indices of atoms are started from 0.", "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 MgFe3Co2SbP6O17TsO6\n_chemical_formula_sum \"Mg1 Fe3 Co2 Sb1 P6 O23 Ts1\"\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 0.4129 0.0020 0.2053 1.0000\n O O14 1.0000 0.2445 0.7427 0.9277 1.0000\n O O15 1.0000 0.7020 0.4530 0.2378 1.0000\n O O16 1.0000 0.4119 0.3794 0.0022 1.0000\n O O17 1.0000 0.6981 0.2399 0.6080 1.0000\n Ts Ts1 1.0000 0.8043 0.0425 0.8970 1.0000\n O O18 1.0000 0.6957 0.6070 0.4562 1.0000\n O O19 1.0000 0.5813 0.8512 0.5945 1.0000\n O O20 1.0000 0.8015 0.8959 0.2584 1.0000\n O O21 1.0000 0.9229 0.6593 0.5169 1.0000\n O O22 1.0000 0.9259 0.5143 0.8989 1.0000\n O O23 1.0000 0.9232 0.9004 0.6603 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6badff1f-ee4c-4ed6-99bd-acacf0751227", "mp_id": "mp-12343", "action_prompt": "Change the atom at index 6 into Br in the cif file. The indices of atoms are started from 0.", "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 Cs2Sm2Zn2BrTe5\n_chemical_formula_sum \"Cs2 Sm2 Zn2 Br1 Te5\"\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 Br Br1 1.0000 0.3802 0.7603 0.5630 1.0000\n Te Te1 1.0000 0.6198 0.2397 0.4370 1.0000\n Te Te2 1.0000 0.9394 0.8788 0.2500 1.0000\n Te Te3 1.0000 0.0606 0.1212 0.7500 1.0000\n Te Te4 1.0000 0.3802 0.7603 0.9370 1.0000\n Te Te5 1.0000 0.6198 0.2397 0.0630 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "427980c5-8117-4e7b-875a-2cddb8371acd", "mp_id": "mp-1234325", "action_prompt": "Change the atom at index 9 into Kr in the cif file. The indices of atoms are started from 0.", "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 CaV4Ni2O2KrO9\n_chemical_formula_sum \"Ca1 V4 Ni2 O11 Kr1\"\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 Kr Kr1 1.0000 0.1635 0.9841 0.1107 1.0000\n O O3 1.0000 0.3222 0.6796 0.4254 1.0000\n O O4 1.0000 0.4150 0.0680 0.8125 1.0000\n O O5 1.0000 0.3323 0.6698 0.9448 1.0000\n O O6 1.0000 0.6797 0.3224 0.0740 1.0000\n O O7 1.0000 0.6156 0.8861 0.2438 1.0000\n O O8 1.0000 0.6698 0.3309 0.5551 1.0000\n O O9 1.0000 0.8230 0.0409 0.8815 1.0000\n O O10 1.0000 0.8845 0.6159 0.2568 1.0000\n O O11 1.0000 0.9845 0.1639 0.3888 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e98635ab-c438-4ab2-bcaa-b032c43999a8", "mp_id": "mp-1234413", "action_prompt": "Change the atom at index 11 into Cn in the cif file. The indices of atoms are started from 0.", "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 MgFe8O2CnO11F2\n_chemical_formula_sum \"Mg1 Fe8 O13 Cn1 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 Cn Cn1 1.0000 0.5372 0.2473 0.0774 1.0000\n O O3 1.0000 0.3238 0.0076 0.6561 1.0000\n O O4 1.0000 0.5544 0.3104 0.6200 1.0000\n O O5 1.0000 0.7789 0.5272 0.1721 1.0000\n O O6 1.0000 0.7307 0.9426 0.8091 1.0000\n O O7 1.0000 0.2255 0.4327 0.8455 1.0000\n O O8 1.0000 0.4937 0.6335 0.3520 1.0000\n O O9 1.0000 0.6725 0.9349 0.2795 1.0000\n O O10 1.0000 0.1877 0.4782 0.3845 1.0000\n O O11 1.0000 0.4260 0.7272 0.8363 1.0000\n O O12 1.0000 0.0766 0.7552 0.1817 1.0000\n O O13 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": "ChangeAtomAction", "problem_id": "457eab3f-8220-4617-95a0-c5b78a444f24", "mp_id": "mp-1234620", "action_prompt": "Change the atom at index 26 into Es in the cif file. The indices of atoms are started from 0.", "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 MgFe10O15EsF4\n_chemical_formula_sum \"Mg1 Fe10 O15 Es1 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 Es Es1 1.0000 0.1460 0.3335 0.4446 1.0000\n F F1 1.0000 0.6916 0.0556 0.8360 1.0000\n F F2 1.0000 0.6534 0.2531 0.2389 1.0000\n F F3 1.0000 0.1659 0.5430 0.8688 1.0000\n F F4 1.0000 0.1828 0.7401 0.2665 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d3b876fd-0155-43a9-a3ee-6885c588f4a8", "mp_id": "mp-1234667", "action_prompt": "Change the atom at index 9 into Cn in the cif file. The indices of atoms are started from 0.", "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 MgV8CnV3B4O20\n_chemical_formula_sum \"Mg1 V11 Cn1 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 Cn Cn1 1.0000 1.0000 0.2322 0.8908 1.0000\n V V9 1.0000 1.0000 0.7515 0.1173 1.0000\n V V10 1.0000 1.0000 0.9929 0.0052 1.0000\n V V11 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 0.0000 0.3678 0.6392 1.0000\n O O8 1.0000 1.0000 0.6343 0.3557 1.0000\n O O9 1.0000 0.5000 0.1196 0.3626 1.0000\n O O10 1.0000 0.5000 0.8857 0.6363 1.0000\n O O11 1.0000 0.5000 0.3887 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": "ChangeAtomAction", "problem_id": "e0f4c7d1-c813-4979-8854-4f3da8a5e041", "mp_id": "mp-1234741", "action_prompt": "Change the atom at index 18 into Ar in the cif file. The indices of atoms are started from 0.", "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 MgAs4P4O9ArO6\n_chemical_formula_sum \"Mg1 As4 P4 O15 Ar1\"\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 Ar Ar1 1.0000 0.4930 0.7310 0.8435 1.0000\n O O10 1.0000 0.9937 0.7876 0.3859 1.0000\n O O11 1.0000 0.4962 0.1983 0.6382 1.0000\n O O12 1.0000 0.0070 0.7310 0.8435 1.0000\n O O13 1.0000 0.4964 0.3194 0.1126 1.0000\n O O14 1.0000 0.0038 0.1983 0.6382 1.0000\n O O15 1.0000 0.5063 0.7876 0.3859 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9a0f4502-11cc-4728-bee6-a7bab9cf45b1", "mp_id": "mp-1235023", "action_prompt": "Change the atom at index 14 into Nb in the cif file. The indices of atoms are started from 0.", "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 LiZn2Fe4O7Nb\n_chemical_formula_sum \"Li1 Zn2 Fe4 O7 Nb1\"\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 0.4011 0.9075 0.3457 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 Nb Nb1 1.0000 0.8681 0.8681 0.8593 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "575af53b-870a-49ef-bfc8-b55c94683b38", "mp_id": "mp-1235295", "action_prompt": "Change the atom at index 14 into S in the cif file. The indices of atoms are started from 0.", "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 LiVFeP4O7SO6\n_chemical_formula_sum \"Li1 V1 Fe1 P4 O13 S1\"\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 S S1 1.0000 0.4438 0.6450 0.2691 1.0000\n O O8 1.0000 0.4188 0.9230 0.0858 1.0000\n O O9 1.0000 0.5381 0.1876 0.3404 1.0000\n O O10 1.0000 0.7216 0.8651 0.4917 1.0000\n O O11 1.0000 0.8344 0.5549 0.5584 1.0000\n O O12 1.0000 0.8534 0.1647 0.0706 1.0000\n O O13 1.0000 0.9841 0.8158 0.1672 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "81e627b2-8d96-4f9d-9dc0-03ca26fdc837", "mp_id": "mp-1235548", "action_prompt": "Change the atom at index 0 into N in the cif file. The indices of atoms are started from 0.", "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 NRbLiNb2Te2O12\n_chemical_formula_sum \"N1 Rb1 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 N N1 1.0000 0.6687 0.3344 0.4997 1.0000\n Rb Rb1 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 0.0000 0.0000 0.5000 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": "ChangeAtomAction", "problem_id": "53e30ee4-f01a-4c20-9ff6-8e7e645b561d", "mp_id": "mp-1235562", "action_prompt": "Change the atom at index 6 into U in the cif file. The indices of atoms are started from 0.", "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 K2LiH2SeUO6\n_chemical_formula_sum \"K2 Li1 H2 Se1 U1 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 0.1701 0.2737 0.4193 1.0000\n U U1 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": "ChangeAtomAction", "problem_id": "6c61ceb8-da8a-4dfe-af45-6ad519602414", "mp_id": "mp-1235571", "action_prompt": "Change the atom at index 7 into Am in the cif file. The indices of atoms are started from 0.", "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 LiSi5OAmO8\n_chemical_formula_sum \"Li1 Si5 O9 Am1\"\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 0.1926 0.0000 0.3570 1.0000\n Am Am1 1.0000 0.0000 0.8074 0.6430 1.0000\n O O2 1.0000 0.0000 0.1926 0.6430 1.0000\n O O3 1.0000 0.8074 0.0000 0.3570 1.0000\n O O4 1.0000 0.1922 0.1922 0.0000 1.0000\n O O5 1.0000 0.1922 0.8078 0.0000 1.0000\n O O6 1.0000 0.8078 0.1922 0.0000 1.0000\n O O7 1.0000 0.8078 0.8078 0.0000 1.0000\n O O8 1.0000 0.5000 0.0000 0.1199 1.0000\n O O9 1.0000 0.0000 0.5000 0.8801 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "014b8af5-a1f5-4365-8f27-1b746aaade92", "mp_id": "mp-1235672", "action_prompt": "Change the atom at index 5 into Hs in the cif file. The indices of atoms are started from 0.", "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 BaLiV2NiHsNiH2O10\n_chemical_formula_sum \"Ba1 Li1 V2 Ni2 Hs1 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 Hs Hs1 1.0000 0.0026 0.5054 0.0042 1.0000\n Ni Ni2 1.0000 0.5185 0.5008 0.9939 1.0000\n H H1 1.0000 0.1957 0.7651 0.7294 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": "ChangeAtomAction", "problem_id": "3a54f41f-098c-4d42-854e-fc3c0c38f2f4", "mp_id": "mp-1235780", "action_prompt": "Change the atom at index 10 into Tb in the cif file. The indices of atoms are started from 0.", "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 LiLa4Ni3WOTbO10\n_chemical_formula_sum \"Li1 La4 Ni3 W1 O11 Tb1\"\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 Tb Tb1 1.0000 0.5000 0.7630 0.5000 1.0000\n O O2 1.0000 0.2800 0.5000 0.2235 1.0000\n O O3 1.0000 0.7995 0.0000 0.6794 1.0000\n O O4 1.0000 0.2065 0.5000 0.7044 1.0000\n O O5 1.0000 0.6756 0.0000 0.1783 1.0000\n O O6 1.0000 0.0000 0.7593 0.0000 1.0000\n O O7 1.0000 0.5000 0.2370 0.5000 1.0000\n O O8 1.0000 0.7200 0.5000 0.7765 1.0000\n O O9 1.0000 0.2005 0.0000 0.3206 1.0000\n O O10 1.0000 0.7935 0.5000 0.2956 1.0000\n O O11 1.0000 0.3244 0.0000 0.8217 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c13df3a9-a053-4e2f-9d6a-39e12dadc1b6", "mp_id": "mp-1236433", "action_prompt": "Change the atom at index 7 into Zr in the cif file. The indices of atoms are started from 0.", "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 Sr2LiTa2N2ZrO3\n_chemical_formula_sum \"Sr2 Li1 Ta2 N2 Zr1 O3\"\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 Zr Zr1 1.0000 0.0647 0.2866 0.7778 1.0000\n O O1 1.0000 0.5000 0.7821 0.7179 1.0000\n O O2 1.0000 0.9353 0.7220 0.2132 1.0000\n O O3 1.0000 0.5000 0.2210 0.2788 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b2f70d90-c051-444c-9046-4f1fa3d8fe95", "mp_id": "mp-1236543", "action_prompt": "Change the atom at index 1 into Br in the cif file. The indices of atoms are started from 0.", "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 BaBrLiMn2O6\n_chemical_formula_sum \"Ba1 Br1 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 Br Br1 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 0.2793 0.1320 0.8106 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": "ChangeAtomAction", "problem_id": "5ad80641-0f6e-4818-a5aa-ee9d18bd3cbe", "mp_id": "mp-1237278", "action_prompt": "Change the atom at index 10 into Yb in the cif file. The indices of atoms are started from 0.", "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 Zn4O6YbO\n_chemical_formula_sum \"Zn4 O7 Yb1\"\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 0.5992 0.9975 0.8795 1.0000\n O O4 1.0000 0.0992 0.5025 0.1205 1.0000\n O O5 1.0000 0.0856 0.0002 0.8709 1.0000\n O O6 1.0000 0.5856 0.4998 0.1291 1.0000\n Yb Yb1 1.0000 0.9144 0.5002 0.6291 1.0000\n O O7 1.0000 0.4144 0.9998 0.3709 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "609b7451-e5a8-40aa-b269-260f626e0a5a", "mp_id": "mp-1237483", "action_prompt": "Change the atom at index 0 into Pd in the cif file. The indices of atoms are started from 0.", "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 PdMg7Si6\n_chemical_formula_sum \"Pd1 Mg7 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 Pd Pd1 1.0000 0.2595 0.6163 0.2072 1.0000\n Mg Mg1 1.0000 0.6420 0.0973 0.9205 1.0000\n Mg Mg2 1.0000 0.6420 0.5973 0.4205 1.0000\n Mg Mg3 1.0000 0.0366 0.5098 0.6509 1.0000\n Mg Mg4 1.0000 0.4191 0.4908 0.8642 1.0000\n Mg Mg5 1.0000 0.4191 0.9908 0.3642 1.0000\n Mg Mg6 1.0000 0.2595 0.1163 0.7072 1.0000\n Mg Mg7 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": "ChangeAtomAction", "problem_id": "b4590d1b-8b52-4e11-b475-2778ff6b3503", "mp_id": "mp-1238409", "action_prompt": "Change the atom at index 21 into Ho in the cif file. The indices of atoms are started from 0.", "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 H18C3HoC2S2N8O6\n_chemical_formula_sum \"H18 C5 Ho1 S2 N8 O6\"\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.1545 0.2649 0.5999 1.0000\n H H2 1.0000 0.8455 0.7351 0.4001 1.0000\n H H3 1.0000 0.1151 0.3478 0.4155 1.0000\n H H4 1.0000 0.8849 0.6522 0.5845 1.0000\n H H5 1.0000 0.9265 0.4014 0.1323 1.0000\n H H6 1.0000 0.0735 0.5986 0.8677 1.0000\n H H7 1.0000 0.2642 0.9241 0.0809 1.0000\n H H8 1.0000 0.7358 0.0759 0.9191 1.0000\n H H9 1.0000 0.6194 0.3020 0.3422 1.0000\n H H10 1.0000 0.3806 0.6980 0.6578 1.0000\n H H11 1.0000 0.3916 0.6344 0.4221 1.0000\n H H12 1.0000 0.6084 0.3656 0.5779 1.0000\n H H13 1.0000 0.1365 0.4862 0.1483 1.0000\n H H14 1.0000 0.8635 0.5138 0.8517 1.0000\n H H15 1.0000 0.3008 0.8042 0.2820 1.0000\n H H16 1.0000 0.6992 0.1958 0.7180 1.0000\n H H17 1.0000 0.1774 0.1628 0.1363 1.0000\n H H18 1.0000 0.8226 0.8372 0.8637 1.0000\n C C1 1.0000 0.7089 0.0928 0.4393 1.0000\n C C2 1.0000 0.2911 0.9072 0.5607 1.0000\n C C3 1.0000 0.5624 0.4487 0.0517 1.0000\n Ho Ho1 1.0000 0.4376 0.5513 0.9483 1.0000\n C C4 1.0000 0.2168 0.0790 0.3479 1.0000\n C C5 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": "ChangeAtomAction", "problem_id": "051b5485-fc6d-4607-a297-fbf86c8fb95a", "mp_id": "mp-1239078", "action_prompt": "Change the atom at index 18 into Ds in the cif file. The indices of atoms are started from 0.", "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 Ho8Bi10DsBi5C8\n_chemical_formula_sum \"Ho8 Bi15 Ds1 C8\"\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7453 0.2453 0.2500 1.0000\n Ho Ho2 1.0000 0.2547 0.7547 0.7500 1.0000\n Ho Ho3 1.0000 0.2547 0.7547 0.2500 1.0000\n Ho Ho4 1.0000 0.2453 0.2547 0.7500 1.0000\n Ho Ho5 1.0000 0.7453 0.2453 0.7500 1.0000\n Ho Ho6 1.0000 0.7547 0.7453 0.2500 1.0000\n Ho Ho7 1.0000 0.7547 0.7453 0.7500 1.0000\n Ho Ho8 1.0000 0.2453 0.2547 0.2500 1.0000\n Bi Bi1 1.0000 0.4928 0.1572 0.0000 1.0000\n Bi Bi2 1.0000 0.5072 0.8428 0.0000 1.0000\n Bi Bi3 1.0000 0.1572 0.5072 0.5000 1.0000\n Bi Bi4 1.0000 0.9928 0.3428 0.0000 1.0000\n Bi Bi5 1.0000 0.8428 0.4928 0.5000 1.0000\n Bi Bi6 1.0000 0.0072 0.6572 0.0000 1.0000\n Bi Bi7 1.0000 0.6572 0.9928 0.5000 1.0000\n Bi Bi8 1.0000 0.3428 0.0072 0.5000 1.0000\n Bi Bi9 1.0000 0.1713 0.0028 0.0000 1.0000\n Bi Bi10 1.0000 0.8287 0.9972 0.0000 1.0000\n Ds Ds1 1.0000 0.0028 0.8287 0.5000 1.0000\n Bi Bi11 1.0000 0.6713 0.4972 0.0000 1.0000\n Bi Bi12 1.0000 0.9972 0.1713 0.5000 1.0000\n Bi Bi13 1.0000 0.3287 0.5028 0.0000 1.0000\n Bi Bi14 1.0000 0.5028 0.6713 0.5000 1.0000\n Bi Bi15 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": "ChangeAtomAction", "problem_id": "9844c3f7-64bf-4f74-993e-dd89a9562d1b", "mp_id": "mp-1239118", "action_prompt": "Change the atom at index 14 into Ar in the cif file. The indices of atoms are started from 0.", "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 Cs2Li4H6O2ArO3\n_chemical_formula_sum \"Cs2 Li4 H6 O5 Ar1\"\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 0.9517 0.2550 0.6990 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 Ar Ar1 1.0000 0.2500 0.7334 0.0595 1.0000\n O O3 1.0000 0.7500 0.2666 0.9405 1.0000\n O O4 1.0000 0.2500 0.2144 0.6841 1.0000\n O O5 1.0000 0.7500 0.7856 0.3159 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2e3a5bce-b576-494f-9269-cf31aed28a55", "mp_id": "mp-1239141", "action_prompt": "Change the atom at index 26 into Ar in the cif file. The indices of atoms are started from 0.", "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 Ta2Cr6Cu4S14ArS\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S15 Ar1\"\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 0.5000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.7519 0.2289 0.7625 1.0000\n Cr Cr4 1.0000 0.2481 0.7711 0.2375 1.0000\n Cr Cr5 1.0000 0.7481 0.2289 0.2625 1.0000\n Cr Cr6 1.0000 0.2519 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 Ar Ar1 1.0000 0.5874 0.4756 0.7483 1.0000\n S S15 1.0000 0.4126 0.5244 0.2517 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5f8eb719-fadb-4ee2-8b70-a4af62603aee", "mp_id": "mp-1239223", "action_prompt": "Change the atom at index 5 into Cu in the cif file. The indices of atoms are started from 0.", "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 0.6621 0.8611 1.0000\n S S6 1.0000 0.0000 0.3218 0.1338 1.0000\n S S7 1.0000 0.5000 0.1501 0.3613 1.0000\n S S8 1.0000 0.5000 0.8428 0.6402 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "088ad6b1-322e-4a7b-b2f8-7a20f9d40634", "mp_id": "mp-1245280", "action_prompt": "Change the atom at index 73 into Ds in the cif file. The indices of atoms are started from 0.", "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 Zn50S23DsS26\n_chemical_formula_sum \"Zn50 S49 Ds1\"\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4391 0.9270 0.8954 1.0000\n Zn Zn2 1.0000 0.3837 0.2728 0.1907 1.0000\n Zn Zn3 1.0000 0.7397 0.2014 0.9349 1.0000\n Zn Zn4 1.0000 0.5662 0.2800 0.8805 1.0000\n Zn Zn5 1.0000 0.1469 0.1496 0.2029 1.0000\n Zn Zn6 1.0000 0.8430 0.2901 0.6516 1.0000\n Zn Zn7 1.0000 0.5105 0.9140 0.6344 1.0000\n Zn Zn8 1.0000 0.7933 0.1844 0.1504 1.0000\n Zn Zn9 1.0000 0.2777 0.1055 0.7041 1.0000\n Zn Zn10 1.0000 0.5152 0.7175 0.8708 1.0000\n Zn Zn11 1.0000 0.7179 0.4408 0.4941 1.0000\n Zn Zn12 1.0000 0.7339 0.9269 0.0905 1.0000\n Zn Zn13 1.0000 0.8037 0.6196 0.0890 1.0000\n Zn Zn14 1.0000 0.9762 0.0514 0.9888 1.0000\n Zn Zn15 1.0000 0.1928 0.6557 0.0276 1.0000\n Zn Zn16 1.0000 0.6934 0.4495 0.0517 1.0000\n Zn Zn17 1.0000 0.9811 0.1141 0.4616 1.0000\n Zn Zn18 1.0000 0.0615 0.7724 0.2662 1.0000\n Zn Zn19 1.0000 0.9480 0.0242 0.3037 1.0000\n Zn Zn20 1.0000 0.0717 0.9419 0.7202 1.0000\n Zn Zn21 1.0000 0.8936 0.2872 0.8527 1.0000\n Zn Zn22 1.0000 0.5866 0.2982 0.6784 1.0000\n Zn Zn23 1.0000 0.8186 0.4701 0.1994 1.0000\n Zn Zn24 1.0000 0.5943 0.1659 0.4206 1.0000\n Zn Zn25 1.0000 0.2907 0.0827 0.0223 1.0000\n Zn Zn26 1.0000 0.2913 0.7086 0.6751 1.0000\n Zn Zn27 1.0000 0.8352 0.8089 0.8401 1.0000\n Zn Zn28 1.0000 0.5735 0.7912 0.0296 1.0000\n Zn Zn29 1.0000 0.6697 0.0381 0.8970 1.0000\n Zn Zn30 1.0000 0.5224 0.1386 0.7458 1.0000\n Zn Zn31 1.0000 0.3644 0.8682 0.1681 1.0000\n Zn Zn32 1.0000 0.0028 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 Ds Ds1 1.0000 0.1897 0.1657 0.3863 1.0000\n S S24 1.0000 0.4546 0.7414 0.2456 1.0000\n S S25 1.0000 0.2069 0.9319 0.9622 1.0000\n S S26 1.0000 0.5965 0.5119 0.3900 1.0000\n S S27 1.0000 0.9980 0.7560 0.4349 1.0000\n S S28 1.0000 0.4658 0.3501 0.0090 1.0000\n S S29 1.0000 0.8351 0.4634 0.6314 1.0000\n S S30 1.0000 0.9905 0.4193 0.8334 1.0000\n S S31 1.0000 0.8600 0.6485 0.9119 1.0000\n S S32 1.0000 0.5568 0.7726 0.5315 1.0000\n S S33 1.0000 0.8662 0.4720 0.3744 1.0000\n S S34 1.0000 0.2166 0.8088 0.2561 1.0000\n S S35 1.0000 0.1150 0.5061 0.4079 1.0000\n S S36 1.0000 0.5701 0.9715 0.0251 1.0000\n S S37 1.0000 0.8343 0.9486 0.9440 1.0000\n S S38 1.0000 0.2418 0.4537 0.8039 1.0000\n S S39 1.0000 0.6804 0.7869 0.4409 1.0000\n S S40 1.0000 0.5306 0.4674 0.0932 1.0000\n S S41 1.0000 0.3837 0.0885 0.8531 1.0000\n S S42 1.0000 0.2519 0.8710 0.4057 1.0000\n S S43 1.0000 0.3643 0.0344 0.1901 1.0000\n S S44 1.0000 0.6964 0.0269 0.3737 1.0000\n S S45 1.0000 0.3224 0.8311 0.9903 1.0000\n S S46 1.0000 0.9413 0.0039 0.6133 1.0000\n S S47 1.0000 0.8884 0.8481 0.3665 1.0000\n S S48 1.0000 0.3926 0.0230 0.5456 1.0000\n S S49 1.0000 0.9710 0.6617 0.1701 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "226ea116-0926-4d71-b22f-6e821290488d", "mp_id": "mp-1245339", "action_prompt": "Change the atom at index 32 into O in the cif file. The indices of atoms are started from 0.", "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 Co20Si8N4ON19\n_chemical_formula_sum \"Co20 Si8 N23 O1\"\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3140 0.1101 0.7745 1.0000\n Co Co2 1.0000 0.1860 0.6101 0.7745 1.0000\n Co Co3 1.0000 0.6860 0.8899 0.7745 1.0000\n Co Co4 1.0000 0.8140 0.3899 0.7745 1.0000\n Co Co5 1.0000 0.8899 0.3140 0.2255 1.0000\n Co Co6 1.0000 0.6101 0.8140 0.2255 1.0000\n Co Co7 1.0000 0.1101 0.6860 0.2255 1.0000\n Co Co8 1.0000 0.3899 0.1860 0.2255 1.0000\n Co Co9 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co10 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co11 1.0000 0.4108 0.4234 0.6963 1.0000\n Co Co12 1.0000 0.0892 0.9234 0.6963 1.0000\n Co Co13 1.0000 0.5892 0.5766 0.6963 1.0000\n Co Co14 1.0000 0.9108 0.0766 0.6963 1.0000\n Co Co15 1.0000 0.5766 0.4108 0.3037 1.0000\n Co Co16 1.0000 0.9234 0.9108 0.3037 1.0000\n Co Co17 1.0000 0.4234 0.5892 0.3037 1.0000\n Co Co18 1.0000 0.0766 0.0892 0.3037 1.0000\n Co Co19 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.6159 0.2345 0.7598 1.0000\n Si Si2 1.0000 0.8841 0.7345 0.7598 1.0000\n Si Si3 1.0000 0.3841 0.7655 0.7598 1.0000\n Si Si4 1.0000 0.1159 0.2655 0.7598 1.0000\n Si Si5 1.0000 0.7655 0.6159 0.2402 1.0000\n Si Si6 1.0000 0.7345 0.1159 0.2402 1.0000\n Si Si7 1.0000 0.2345 0.3841 0.2402 1.0000\n Si Si8 1.0000 0.2655 0.8841 0.2402 1.0000\n N N1 1.0000 0.4726 0.1774 0.8980 1.0000\n N N2 1.0000 0.0274 0.6774 0.8980 1.0000\n N N3 1.0000 0.5274 0.8226 0.8980 1.0000\n N N4 1.0000 0.9726 0.3226 0.8980 1.0000\n O O1 1.0000 0.8226 0.4726 0.1020 1.0000\n N N5 1.0000 0.6774 0.9726 0.1020 1.0000\n N N6 1.0000 0.1774 0.5274 0.1020 1.0000\n N N7 1.0000 0.3226 0.0274 0.1020 1.0000\n N N8 1.0000 0.6341 0.3966 0.6596 1.0000\n N N9 1.0000 0.8659 0.8966 0.6596 1.0000\n N N10 1.0000 0.3659 0.6034 0.6596 1.0000\n N N11 1.0000 0.1341 0.1034 0.6596 1.0000\n N N12 1.0000 0.6034 0.6341 0.3404 1.0000\n N N13 1.0000 0.8966 0.1341 0.3404 1.0000\n N N14 1.0000 0.3966 0.3659 0.3404 1.0000\n N N15 1.0000 0.1034 0.8659 0.3404 1.0000\n N N16 1.0000 0.2294 0.2706 0.0000 1.0000\n N N17 1.0000 0.2706 0.7706 0.0000 1.0000\n N N18 1.0000 0.7706 0.7294 0.0000 1.0000\n N N19 1.0000 0.7294 0.2294 0.0000 1.0000\n N N20 1.0000 0.6307 0.1307 0.5000 1.0000\n N N21 1.0000 0.8693 0.6307 0.5000 1.0000\n N N22 1.0000 0.3693 0.8693 0.5000 1.0000\n N N23 1.0000 0.1307 0.3693 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8fbd3b43-cabd-4c87-af49-225a99c50db1", "mp_id": "mp-1245361", "action_prompt": "Change the atom at index 17 into Pm in the cif file. The indices of atoms are started from 0.", "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 Li17PmLi38Ir8N32\n_chemical_formula_sum \"Li55 Pm1 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 Pm Pm1 1.0000 0.1312 0.1158 0.6325 1.0000\n Li Li18 1.0000 0.3688 0.8842 0.1325 1.0000\n Li Li19 1.0000 0.8688 0.6158 0.8675 1.0000\n Li Li20 1.0000 0.6325 0.3688 0.6158 1.0000\n Li Li21 1.0000 0.3675 0.8688 0.8842 1.0000\n Li Li22 1.0000 0.8675 0.6312 0.1158 1.0000\n Li Li23 1.0000 0.1325 0.1312 0.3842 1.0000\n Li Li24 1.0000 0.6158 0.6325 0.3688 1.0000\n Li Li25 1.0000 0.8842 0.3675 0.8688 1.0000\n Li Li26 1.0000 0.1158 0.8675 0.6312 1.0000\n Li Li27 1.0000 0.3842 0.1325 0.1312 1.0000\n Li Li28 1.0000 0.3688 0.6158 0.6325 1.0000\n Li Li29 1.0000 0.8688 0.8842 0.3675 1.0000\n Li Li30 1.0000 0.6312 0.1158 0.8675 1.0000\n Li Li31 1.0000 0.1312 0.3842 0.1325 1.0000\n Li Li32 1.0000 0.3934 0.8663 0.3824 1.0000\n Li Li33 1.0000 0.6066 0.3663 0.1176 1.0000\n Li Li34 1.0000 0.1066 0.1337 0.8824 1.0000\n Li Li35 1.0000 0.8934 0.6337 0.6176 1.0000\n Li Li36 1.0000 0.3824 0.3934 0.8663 1.0000\n Li Li37 1.0000 0.1176 0.6066 0.3663 1.0000\n Li Li38 1.0000 0.8824 0.1066 0.1337 1.0000\n Li Li39 1.0000 0.6176 0.8934 0.6337 1.0000\n Li Li40 1.0000 0.8663 0.3824 0.3934 1.0000\n Li Li41 1.0000 0.3663 0.1176 0.6066 1.0000\n Li Li42 1.0000 0.1337 0.8824 0.1066 1.0000\n Li Li43 1.0000 0.6337 0.6176 0.8934 1.0000\n Li Li44 1.0000 0.6066 0.1337 0.6176 1.0000\n Li Li45 1.0000 0.3934 0.6337 0.8824 1.0000\n Li Li46 1.0000 0.8934 0.8663 0.1176 1.0000\n Li Li47 1.0000 0.1066 0.3663 0.3824 1.0000\n Li Li48 1.0000 0.6176 0.6066 0.1337 1.0000\n Li Li49 1.0000 0.8824 0.3934 0.6337 1.0000\n Li Li50 1.0000 0.1176 0.8934 0.8663 1.0000\n Li Li51 1.0000 0.3824 0.1066 0.3663 1.0000\n Li Li52 1.0000 0.1337 0.6176 0.6066 1.0000\n Li Li53 1.0000 0.6337 0.8824 0.3934 1.0000\n Li Li54 1.0000 0.8663 0.1176 0.8934 1.0000\n Li Li55 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 0.9844 0.4931 0.2462 1.0000\n N N11 1.0000 0.4844 0.0069 0.7538 1.0000\n N N12 1.0000 0.5156 0.5069 0.7462 1.0000\n N N13 1.0000 0.2538 0.0156 0.9931 1.0000\n N N14 1.0000 0.2462 0.9844 0.4931 1.0000\n N N15 1.0000 0.7538 0.4844 0.0069 1.0000\n N N16 1.0000 0.7462 0.5156 0.5069 1.0000\n N N17 1.0000 0.9931 0.2538 0.0156 1.0000\n N N18 1.0000 0.4931 0.2462 0.9844 1.0000\n N N19 1.0000 0.0069 0.7538 0.4844 1.0000\n N N20 1.0000 0.5069 0.7462 0.5156 1.0000\n N N21 1.0000 0.9844 0.0069 0.7462 1.0000\n N N22 1.0000 0.0156 0.5069 0.7538 1.0000\n N N23 1.0000 0.5156 0.9931 0.2462 1.0000\n N N24 1.0000 0.4844 0.4931 0.2538 1.0000\n N N25 1.0000 0.7462 0.9844 0.0069 1.0000\n N N26 1.0000 0.7538 0.0156 0.5069 1.0000\n N N27 1.0000 0.2462 0.5156 0.9931 1.0000\n N N28 1.0000 0.2538 0.4844 0.4931 1.0000\n N N29 1.0000 0.0069 0.7462 0.9844 1.0000\n N N30 1.0000 0.5069 0.7538 0.0156 1.0000\n N N31 1.0000 0.9931 0.2462 0.5156 1.0000\n N N32 1.0000 0.4931 0.2538 0.4844 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b7191376-bd6b-4481-b2f5-5983dedfec54", "mp_id": "mp-1245365", "action_prompt": "Change the atom at index 24 into Tb in the cif file. The indices of atoms are started from 0.", "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 Na16Os8TbOs7N32\n_chemical_formula_sum \"Na16 Os15 Tb1 N32\"\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2215 0.9683 0.4415 1.0000\n Na Na2 1.0000 0.7215 0.5317 0.5585 1.0000\n Na Na3 1.0000 0.7785 0.4683 0.0585 1.0000\n Na Na4 1.0000 0.2785 0.0317 0.9415 1.0000\n Na Na5 1.0000 0.7785 0.0317 0.5585 1.0000\n Na Na6 1.0000 0.2785 0.4683 0.4415 1.0000\n Na Na7 1.0000 0.2215 0.5317 0.9415 1.0000\n Na Na8 1.0000 0.7215 0.9683 0.0585 1.0000\n Na Na9 1.0000 0.2773 0.2573 0.3125 1.0000\n Na Na10 1.0000 0.7773 0.2427 0.6875 1.0000\n Na Na11 1.0000 0.7227 0.7573 0.1875 1.0000\n Na Na12 1.0000 0.2227 0.7427 0.8125 1.0000\n Na Na13 1.0000 0.7227 0.7427 0.6875 1.0000\n Na Na14 1.0000 0.2227 0.7573 0.3125 1.0000\n Na Na15 1.0000 0.2773 0.2427 0.8125 1.0000\n Na Na16 1.0000 0.7773 0.2573 0.1875 1.0000\n Os Os1 1.0000 0.6806 0.0211 0.3118 1.0000\n Os Os2 1.0000 0.1806 0.4789 0.6882 1.0000\n Os Os3 1.0000 0.3194 0.5211 0.1882 1.0000\n Os Os4 1.0000 0.8194 0.9789 0.8118 1.0000\n Os Os5 1.0000 0.3194 0.9789 0.6882 1.0000\n Os Os6 1.0000 0.8194 0.5211 0.3118 1.0000\n Os Os7 1.0000 0.6806 0.4789 0.8118 1.0000\n Os Os8 1.0000 0.1806 0.0211 0.1882 1.0000\n Tb Tb1 1.0000 0.7706 0.2786 0.4355 1.0000\n Os Os9 1.0000 0.2706 0.2214 0.5645 1.0000\n Os Os10 1.0000 0.2294 0.7786 0.0645 1.0000\n Os Os11 1.0000 0.7294 0.7214 0.9355 1.0000\n Os Os12 1.0000 0.2294 0.7214 0.5645 1.0000\n Os Os13 1.0000 0.7294 0.7786 0.4355 1.0000\n Os Os14 1.0000 0.7706 0.2214 0.9355 1.0000\n Os Os15 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": "ChangeAtomAction", "problem_id": "7d2b1bd6-eceb-4cb4-a723-14aa16e4c816", "mp_id": "mp-1245626", "action_prompt": "Change the atom at index 4 into Cs in the cif file. The indices of atoms are started from 0.", "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 Y4CsAl3N8\n_chemical_formula_sum \"Y4 Cs1 Al3 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 Cs Cs1 1.0000 0.1168 0.3514 0.6056 1.0000\n Al Al1 1.0000 0.8832 0.8514 0.8944 1.0000\n Al Al2 1.0000 0.8832 0.6486 0.3944 1.0000\n Al Al3 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 0.2652 0.1719 0.4510 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ea45734c-e79d-4c5f-9b80-444fdeb50222", "mp_id": "mp-1245657", "action_prompt": "Change the atom at index 2 into Co in the cif file. The indices of atoms are started from 0.", "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 Ba2CoBa25Ti4N24\n_chemical_formula_sum \"Ba27 Co1 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 Co Co1 1.0000 0.5343 0.7577 0.0199 1.0000\n Ba Ba3 1.0000 0.9657 0.7423 0.5199 1.0000\n Ba Ba4 1.0000 0.9657 0.2577 0.0199 1.0000\n Ba Ba5 1.0000 0.5343 0.2423 0.5199 1.0000\n Ba Ba6 1.0000 0.4657 0.2423 0.9801 1.0000\n Ba Ba7 1.0000 0.0343 0.2577 0.4801 1.0000\n Ba Ba8 1.0000 0.2267 0.8364 0.6273 1.0000\n Ba Ba9 1.0000 0.2733 0.6636 0.1273 1.0000\n Ba Ba10 1.0000 0.7267 0.6636 0.3727 1.0000\n Ba Ba11 1.0000 0.7733 0.8364 0.8727 1.0000\n Ba Ba12 1.0000 0.7733 0.1636 0.3727 1.0000\n Ba Ba13 1.0000 0.7267 0.3364 0.8727 1.0000\n Ba Ba14 1.0000 0.2733 0.3364 0.6273 1.0000\n Ba Ba15 1.0000 0.2267 0.1636 0.1273 1.0000\n Ba Ba16 1.0000 0.2873 0.5979 0.8743 1.0000\n Ba Ba17 1.0000 0.2126 0.9021 0.3743 1.0000\n Ba Ba18 1.0000 0.7873 0.9021 0.1257 1.0000\n Ba Ba19 1.0000 0.7127 0.5979 0.6257 1.0000\n Ba Ba20 1.0000 0.7127 0.4021 0.1257 1.0000\n Ba Ba21 1.0000 0.7873 0.0979 0.6257 1.0000\n Ba Ba22 1.0000 0.2126 0.0979 0.8743 1.0000\n Ba Ba23 1.0000 0.2873 0.4021 0.3743 1.0000\n Ba Ba24 1.0000 0.0000 0.4294 0.7500 1.0000\n Ba Ba25 1.0000 0.5000 0.0706 0.2500 1.0000\n Ba Ba26 1.0000 0.0000 0.5706 0.2500 1.0000\n Ba Ba27 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": "ChangeAtomAction", "problem_id": "853e61d2-7a64-4419-bc9b-3f6142c5e0c0", "mp_id": "mp-1245740", "action_prompt": "Change the atom at index 25 into He in the cif file. The indices of atoms are started from 0.", "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 Ca25HeCa2Se4N24\n_chemical_formula_sum \"Ca27 He1 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 0.7796 0.1094 0.3463 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 He He1 1.0000 0.5000 0.9347 0.2500 1.0000\n Ca Ca26 1.0000 0.0000 0.4347 0.2500 1.0000\n Ca Ca27 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": "ChangeAtomAction", "problem_id": "1db88b8f-53df-4eef-8d18-40c5b3db368d", "mp_id": "mp-1246144", "action_prompt": "Change the atom at index 1 into Cs in the cif file. The indices of atoms are started from 0.", "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 BaCsBa6Co2N8\n_chemical_formula_sum \"Ba7 Cs1 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 Cs Cs1 1.0000 0.1889 0.3927 0.8426 1.0000\n Ba Ba2 1.0000 0.6793 0.1734 0.0306 1.0000\n Ba Ba3 1.0000 0.3207 0.8266 0.9694 1.0000\n Ba Ba4 1.0000 0.7725 0.4360 0.6503 1.0000\n Ba Ba5 1.0000 0.2275 0.5640 0.3497 1.0000\n Ba Ba6 1.0000 0.2435 0.9403 0.5503 1.0000\n Ba Ba7 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 0.6101 0.0514 0.7682 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f764926c-81e7-47ff-ab2a-c48af25c8660", "mp_id": "mp-1246228", "action_prompt": "Change the atom at index 7 into U in the cif file. The indices of atoms are started from 0.", "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 Ca7UCa4Ta8N16\n_chemical_formula_sum \"Ca11 U1 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 U U1 1.0000 0.1163 0.3467 0.9257 1.0000\n Ca Ca8 1.0000 0.7500 0.5000 0.3912 1.0000\n Ca Ca9 1.0000 0.7500 0.0000 0.1088 1.0000\n Ca Ca10 1.0000 0.2500 0.5000 0.6088 1.0000\n Ca Ca11 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 0.2330 0.6599 0.3958 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": "ChangeAtomAction", "problem_id": "9300bad0-a748-41c9-a55e-ef7958faa0b8", "mp_id": "mp-1246371", "action_prompt": "Change the atom at index 15 into Rb in the cif file. The indices of atoms are started from 0.", "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 Cu15RbCu20As16\n_chemical_formula_sum \"Cu35 Rb1 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 Rb Rb1 1.0000 0.9722 0.6798 0.3202 1.0000\n Cu Cu16 1.0000 0.0278 0.6798 0.6798 1.0000\n Cu Cu17 1.0000 0.3202 0.6798 0.9722 1.0000\n Cu Cu18 1.0000 0.6798 0.3202 0.9722 1.0000\n Cu Cu19 1.0000 0.0278 0.3202 0.3202 1.0000\n Cu Cu20 1.0000 0.3202 0.0278 0.3202 1.0000\n Cu Cu21 1.0000 0.9722 0.3202 0.6798 1.0000\n Cu Cu22 1.0000 0.3202 0.9722 0.6798 1.0000\n Cu Cu23 1.0000 0.6798 0.6798 0.0278 1.0000\n Cu Cu24 1.0000 0.6710 0.6710 0.3290 1.0000\n Cu Cu25 1.0000 0.6710 0.3290 0.6710 1.0000\n Cu Cu26 1.0000 0.3290 0.3290 0.3290 1.0000\n Cu Cu27 1.0000 0.8304 0.1696 0.1696 1.0000\n Cu Cu28 1.0000 0.1696 0.1696 0.8304 1.0000\n Cu Cu29 1.0000 0.1696 0.8304 0.1696 1.0000\n Cu Cu30 1.0000 0.8304 0.8304 0.8304 1.0000\n Cu Cu31 1.0000 0.6021 0.3979 0.3979 1.0000\n Cu Cu32 1.0000 0.3979 0.3979 0.6021 1.0000\n Cu Cu33 1.0000 0.3979 0.6021 0.3979 1.0000\n Cu Cu34 1.0000 0.6021 0.6021 0.6021 1.0000\n Cu Cu35 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": "ChangeAtomAction", "problem_id": "bc6989af-1b3c-4417-b7b4-d231e80e1adf", "mp_id": "mp-1246720", "action_prompt": "Change the atom at index 13 into Al in the cif file. The indices of atoms are started from 0.", "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 V4Zn4N5AlN2\n_chemical_formula_sum \"V4 Zn4 N7 Al1\"\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 Al Al1 1.0000 0.3979 0.1393 0.8946 1.0000\n N N6 1.0000 0.8979 0.3607 0.8946 1.0000\n N N7 1.0000 0.1021 0.6393 0.3946 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fb75d984-2d40-4598-9c3e-9767eb93efc5", "mp_id": "mp-1246726", "action_prompt": "Change the atom at index 8 into Bi in the cif file. The indices of atoms are started from 0.", "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 DyMg2Mn3S2BiS5\n_chemical_formula_sum \"Dy1 Mg2 Mn3 S7 Bi1\"\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 Bi Bi1 1.0000 0.2455 0.7199 0.2454 1.0000\n S S3 1.0000 0.7198 0.2455 0.2455 1.0000\n S S4 1.0000 0.7544 0.2801 0.7546 1.0000\n S S5 1.0000 0.2802 0.7545 0.7545 1.0000\n S S6 1.0000 0.2598 0.2598 0.2599 1.0000\n S S7 1.0000 0.7544 0.7546 0.2801 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a8e038cf-b097-4e27-9698-f9d0802e983d", "mp_id": "mp-1246860", "action_prompt": "Change the atom at index 0 into Zr in the cif file. The indices of atoms are started from 0.", "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 ZrSr5Ti4N8\n_chemical_formula_sum \"Zr1 Sr5 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 Zr Zr1 1.0000 0.2317 0.9827 0.0478 1.0000\n Sr Sr1 1.0000 0.7683 0.7511 0.4522 1.0000\n Sr Sr2 1.0000 0.7683 0.0173 0.9522 1.0000\n Sr Sr3 1.0000 0.2317 0.2489 0.5478 1.0000\n Sr Sr4 1.0000 1.0000 0.6049 0.7500 1.0000\n Sr Sr5 1.0000 0.0000 0.3951 0.2500 1.0000\n Ti Ti1 1.0000 0.5939 0.1792 0.5834 1.0000\n Ti Ti2 1.0000 0.4061 0.5853 0.9166 1.0000\n Ti Ti3 1.0000 0.4061 0.8208 0.4166 1.0000\n Ti Ti4 1.0000 0.5939 0.4147 0.0834 1.0000\n N N1 1.0000 0.2685 0.9553 0.5269 1.0000\n N N2 1.0000 0.7315 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": "ChangeAtomAction", "problem_id": "6d018763-4245-4b65-a36d-5e3596d927f3", "mp_id": "mp-1247094", "action_prompt": "Change the atom at index 1 into Np in the cif file. The indices of atoms are started from 0.", "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 YNpMgV3S8\n_chemical_formula_sum \"Y1 Np1 Mg1 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 Np Np1 1.0000 0.8736 0.8738 0.8739 1.0000\n Mg Mg1 1.0000 0.1264 0.1262 0.1261 1.0000\n V V1 1.0000 0.5001 0.5000 0.9999 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": "ChangeAtomAction", "problem_id": "68769a83-9cf0-4982-bc43-db1bf594c846", "mp_id": "mp-1247286", "action_prompt": "Change the atom at index 30 into Zn in the cif file. The indices of atoms are started from 0.", "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 In28Si2ZnSiN24\n_chemical_formula_sum \"In28 Si3 Zn1 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 Zn Zn1 1.0000 0.0000 0.0200 0.2500 1.0000\n Si Si3 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 0.4243 0.6293 0.6532 1.0000\n N N18 1.0000 0.0757 0.8707 0.1532 1.0000\n N N19 1.0000 0.9243 0.8707 0.3468 1.0000\n N N20 1.0000 0.5757 0.6293 0.8468 1.0000\n N N21 1.0000 0.5757 0.3707 0.3468 1.0000\n N N22 1.0000 0.9243 0.1293 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": "ChangeAtomAction", "problem_id": "b03b38bd-d585-4ce8-82c8-b2f37a17cae3", "mp_id": "mp-1247309", "action_prompt": "Change the atom at index 11 into Cr in the cif file. The indices of atoms are started from 0.", "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 La3Mg2TiS5CrS2\n_chemical_formula_sum \"La3 Mg2 Ti1 S7 Cr1\"\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 1.0000 0.5000 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 Cr Cr1 1.0000 0.2633 0.7779 0.7294 1.0000\n S S6 1.0000 0.2704 0.2223 0.2705 1.0000\n S S7 1.0000 0.7296 0.7777 0.2632 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "22036ac1-1061-4f0b-83f3-0bfb92bbe8f9", "mp_id": "mp-1247354", "action_prompt": "Change the atom at index 5 into Es in the cif file. The indices of atoms are started from 0.", "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 Re2C3EsC8N18\n_chemical_formula_sum \"Re2 C11 Es1 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 Es Es1 1.0000 0.3189 0.4662 0.2500 1.0000\n C C4 1.0000 0.6818 0.3036 0.9086 1.0000\n C C5 1.0000 0.6818 0.0146 0.0914 1.0000\n C C6 1.0000 0.6818 0.3036 0.5914 1.0000\n C C7 1.0000 0.6818 0.0146 0.4086 1.0000\n C C8 1.0000 0.3182 0.6964 0.0914 1.0000\n C C9 1.0000 0.3182 0.9854 0.9086 1.0000\n C C10 1.0000 0.3182 0.6964 0.4086 1.0000\n C C11 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 0.0000 0.1197 0.9570 1.0000\n N N8 1.0000 0.0000 0.8803 0.0430 1.0000\n N N9 1.0000 0.0000 0.1197 0.5430 1.0000\n N N10 1.0000 0.0000 0.8803 0.4570 1.0000\n N N11 1.0000 0.3833 0.4733 0.8670 1.0000\n N N12 1.0000 0.3833 0.1433 0.1330 1.0000\n N N13 1.0000 0.3833 0.4733 0.6330 1.0000\n N N14 1.0000 0.3833 0.1433 0.3670 1.0000\n N N15 1.0000 0.6167 0.5267 0.1330 1.0000\n N N16 1.0000 0.6167 0.8567 0.8670 1.0000\n N N17 1.0000 0.6167 0.5267 0.3670 1.0000\n N N18 1.0000 0.6167 0.8567 0.6330 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "17488398-304d-4253-af8b-1f85a16c6455", "mp_id": "mp-1247634", "action_prompt": "Change the atom at index 60 into Hg in the cif file. The indices of atoms are started from 0.", "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 Ca16Ti4Mn12O28HgO11\n_chemical_formula_sum \"Ca16 Ti4 Mn12 O39 Hg1\"\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 0.4951 0.5048 0.7434 1.0000\n O O1 1.0000 0.1941 0.5698 0.2485 1.0000\n O O2 1.0000 0.1883 0.5939 0.7581 1.0000\n O O3 1.0000 0.7365 0.3852 0.1851 1.0000\n O O4 1.0000 0.7075 0.4000 0.6718 1.0000\n O O5 1.0000 0.8253 0.9182 0.2297 1.0000\n O O6 1.0000 0.8392 0.9073 0.7401 1.0000\n O O7 1.0000 0.6059 0.1706 0.2588 1.0000\n O O8 1.0000 0.5901 0.1758 0.7541 1.0000\n O O9 1.0000 0.7118 0.6560 0.2307 1.0000\n O O10 1.0000 0.7094 0.6583 0.7280 1.0000\n O O11 1.0000 0.3097 0.8686 0.2623 1.0000\n O O12 1.0000 0.2990 0.8618 0.7803 1.0000\n O O13 1.0000 0.2923 0.3541 0.5158 1.0000\n O O14 1.0000 0.2346 0.3542 0.0343 1.0000\n O O15 1.0000 0.3007 0.8546 0.4837 1.0000\n O O16 1.0000 0.3244 0.8599 0.9773 1.0000\n O O17 1.0000 0.7286 0.1996 0.0107 1.0000\n O O18 1.0000 0.7027 0.1638 0.5024 1.0000\n O O19 1.0000 0.6766 0.6278 0.0342 1.0000\n O O20 1.0000 0.7024 0.6375 0.5225 1.0000\n O O21 1.0000 0.8110 0.9015 0.0139 1.0000\n O O22 1.0000 0.8003 0.8918 0.5140 1.0000\n O O23 1.0000 0.2307 0.0995 0.4723 1.0000\n O O24 1.0000 0.2242 0.1093 0.9715 1.0000\n O O25 1.0000 0.1822 0.5966 0.4938 1.0000\n O O26 1.0000 0.1567 0.5971 0.9868 1.0000\n O O27 1.0000 0.6054 0.9882 0.3697 1.0000\n O O28 1.0000 0.6153 0.0216 0.8804 1.0000\n Hg Hg1 1.0000 0.5934 0.4538 0.3794 1.0000\n O O29 1.0000 0.5563 0.4589 0.8708 1.0000\n O O30 1.0000 0.4738 0.0116 0.1191 1.0000\n O O31 1.0000 0.4621 0.9988 0.6347 1.0000\n O O32 1.0000 0.0792 0.1794 0.1699 1.0000\n O O33 1.0000 0.0736 0.1938 0.6427 1.0000\n O O34 1.0000 0.0852 0.7560 0.1230 1.0000\n O O35 1.0000 0.0864 0.7587 0.6281 1.0000\n O O36 1.0000 0.0516 0.3021 0.3397 1.0000\n O O37 1.0000 0.0047 0.2976 0.8686 1.0000\n O O38 1.0000 0.9483 0.7455 0.3717 1.0000\n O O39 1.0000 0.9129 0.7431 0.8773 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "59587bce-6e3d-4f7e-9e41-811356426593", "mp_id": "mp-1247690", "action_prompt": "Change the atom at index 24 into Ar in the cif file. The indices of atoms are started from 0.", "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 SrCa7Mn8O8ArO15\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O23 Ar1\"\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 Ar Ar1 1.0000 0.2500 0.9983 0.9983 1.0000\n O O9 1.0000 0.2500 0.9983 0.5017 1.0000\n O O10 1.0000 0.2500 0.5017 0.9983 1.0000\n O O11 1.0000 0.2500 0.5017 0.5017 1.0000\n O O12 1.0000 0.7500 0.9999 0.9999 1.0000\n O O13 1.0000 0.7500 0.9999 0.5001 1.0000\n O O14 1.0000 0.7500 0.5001 0.9999 1.0000\n O O15 1.0000 0.7500 0.5001 0.5001 1.0000\n O O16 1.0000 0.9983 0.2500 0.9983 1.0000\n O O17 1.0000 0.9983 0.2500 0.5017 1.0000\n O O18 1.0000 0.9999 0.7500 0.9999 1.0000\n O O19 1.0000 0.9999 0.7500 0.5001 1.0000\n O O20 1.0000 0.5017 0.2500 0.9983 1.0000\n O O21 1.0000 0.5017 0.2500 0.5017 1.0000\n O O22 1.0000 0.5001 0.7500 0.9999 1.0000\n O O23 1.0000 0.5001 0.7500 0.5001 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ac2d4cae-51c3-4c16-9893-c93210495641", "mp_id": "mp-1250148", "action_prompt": "Change the atom at index 16 into Na in the cif file. The indices of atoms are started from 0.", "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 Na5Si6O5NaO12\n_chemical_formula_sum \"Na6 Si6 O17\"\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 Na Na6 1.0000 0.9913 0.1223 0.5969 1.0000\n O O6 1.0000 0.4137 0.7716 0.2730 1.0000\n O O7 1.0000 0.2213 0.6017 0.2458 1.0000\n O O8 1.0000 0.5863 0.2284 0.7270 1.0000\n O O9 1.0000 0.7787 0.3983 0.7542 1.0000\n O O10 1.0000 0.8260 0.6104 0.1282 1.0000\n O O11 1.0000 0.4109 0.1943 0.3423 1.0000\n O O12 1.0000 0.5087 0.5959 0.9566 1.0000\n O O13 1.0000 0.2568 0.4673 0.5843 1.0000\n O O14 1.0000 0.4913 0.4041 0.0434 1.0000\n O O15 1.0000 0.7432 0.5327 0.4157 1.0000\n O O16 1.0000 0.5891 0.8057 0.6577 1.0000\n O O17 1.0000 0.1740 0.3896 0.8718 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1a151d24-777a-47a1-8bd4-c59bcb63995b", "mp_id": "mp-1250558", "action_prompt": "Change the atom at index 18 into Ru in the cif file. The indices of atoms are started from 0.", "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 Si8Te4O6RuO21\n_chemical_formula_sum \"Si8 Te4 O27 Ru1\"\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5266 0.1327 0.6649 1.0000\n Si Si2 1.0000 0.1327 0.5266 0.1649 1.0000\n Si Si3 1.0000 0.5413 0.1904 0.0988 1.0000\n Si Si4 1.0000 0.1904 0.5413 0.5988 1.0000\n Si Si5 1.0000 0.8673 0.4734 0.8351 1.0000\n Si Si6 1.0000 0.4587 0.8096 0.9012 1.0000\n Si Si7 1.0000 0.8096 0.4587 0.4012 1.0000\n Si Si8 1.0000 0.4734 0.8673 0.3351 1.0000\n Te Te1 1.0000 0.7922 0.2078 0.7500 1.0000\n Te Te2 1.0000 0.2078 0.7922 0.2500 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.8800 0.2625 0.3736 1.0000\n O O2 1.0000 0.9497 0.9225 0.4014 1.0000\n O O3 1.0000 0.4469 0.7125 0.0893 1.0000\n O O4 1.0000 0.9225 0.9497 0.9014 1.0000\n O O5 1.0000 0.2607 0.9122 0.3318 1.0000\n O O6 1.0000 0.0074 0.5218 0.6679 1.0000\n Ru Ru1 1.0000 0.7125 0.4469 0.5893 1.0000\n O O7 1.0000 0.0878 0.7393 0.1682 1.0000\n O O8 1.0000 0.9926 0.4782 0.3321 1.0000\n O O9 1.0000 0.6352 0.6427 0.3223 1.0000\n O O10 1.0000 0.0503 0.0775 0.5986 1.0000\n O O11 1.0000 0.7393 0.0878 0.6682 1.0000\n O O12 1.0000 0.4782 0.9926 0.8321 1.0000\n O O13 1.0000 0.2625 0.8800 0.8736 1.0000\n O O14 1.0000 0.6427 0.6352 0.8223 1.0000\n O O15 1.0000 0.9122 0.2607 0.8318 1.0000\n O O16 1.0000 0.9045 0.4205 0.9853 1.0000\n O O17 1.0000 0.3648 0.3573 0.6777 1.0000\n O O18 1.0000 0.5795 0.0955 0.5147 1.0000\n O O19 1.0000 0.3573 0.3648 0.1777 1.0000\n O O20 1.0000 0.5218 0.0074 0.1679 1.0000\n O O21 1.0000 0.0775 0.0503 0.0986 1.0000\n O O22 1.0000 0.4205 0.9045 0.4853 1.0000\n O O23 1.0000 0.5531 0.2875 0.9107 1.0000\n O O24 1.0000 0.0955 0.5795 0.0147 1.0000\n O O25 1.0000 0.2875 0.5531 0.4107 1.0000\n O O26 1.0000 0.7375 0.1200 0.1264 1.0000\n O O27 1.0000 0.1200 0.7375 0.6264 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "36d6a037-13cd-40e1-8c8a-1aa236611b23", "mp_id": "mp-1253019", "action_prompt": "Change the atom at index 28 into Rh in the cif file. The indices of atoms are started from 0.", "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 Fe8Si16O4RhO43\n_chemical_formula_sum \"Fe8 Si16 O47 Rh1\"\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 Rh Rh1 1.0000 0.2674 0.6423 0.4430 1.0000\n O O5 1.0000 0.9653 0.7168 0.5473 1.0000\n O O6 1.0000 0.8708 0.1383 0.6929 1.0000\n O O7 1.0000 0.1292 0.3617 0.1929 1.0000\n O O8 1.0000 0.7674 0.3577 0.0570 1.0000\n O O9 1.0000 0.8708 0.6383 0.8071 1.0000\n O O10 1.0000 0.3057 0.9564 0.6781 1.0000\n O O11 1.0000 0.7326 0.8577 0.9430 1.0000\n O O12 1.0000 0.6698 0.4541 0.4270 1.0000\n O O13 1.0000 0.3708 0.3617 0.6929 1.0000\n O O14 1.0000 0.6943 0.5436 0.1781 1.0000\n O O15 1.0000 0.3302 0.0459 0.9270 1.0000\n O O16 1.0000 0.3057 0.4564 0.8219 1.0000\n O O17 1.0000 0.1711 0.2198 0.7972 1.0000\n O O18 1.0000 0.3289 0.2198 0.2972 1.0000\n O O19 1.0000 0.5347 0.2168 0.4527 1.0000\n O O20 1.0000 0.7326 0.3577 0.5570 1.0000\n O O21 1.0000 0.6292 0.1383 0.1929 1.0000\n O O22 1.0000 0.8302 0.9541 0.5730 1.0000\n O O23 1.0000 0.1711 0.7198 0.7028 1.0000\n O O24 1.0000 0.2326 0.6423 0.9430 1.0000\n O O25 1.0000 0.6292 0.6383 0.3071 1.0000\n O O26 1.0000 0.6698 0.9541 0.0730 1.0000\n O O27 1.0000 0.2674 0.1423 0.0570 1.0000\n O O28 1.0000 0.1698 0.0459 0.4270 1.0000\n O O29 1.0000 0.6711 0.2802 0.7972 1.0000\n O O30 1.0000 0.1943 0.4564 0.3219 1.0000\n O O31 1.0000 0.8289 0.2802 0.2972 1.0000\n O O32 1.0000 0.8289 0.7802 0.2028 1.0000\n O O33 1.0000 0.8302 0.4541 0.9270 1.0000\n O O34 1.0000 0.2326 0.1423 0.5570 1.0000\n O O35 1.0000 0.1698 0.5459 0.0730 1.0000\n O O36 1.0000 0.3289 0.7198 0.2028 1.0000\n O O37 1.0000 0.0347 0.2832 0.4527 1.0000\n O O38 1.0000 0.4653 0.2832 0.9527 1.0000\n O O39 1.0000 0.6711 0.7802 0.7028 1.0000\n O O40 1.0000 0.4653 0.7832 0.5473 1.0000\n O O41 1.0000 0.5347 0.7168 0.0473 1.0000\n O O42 1.0000 0.0347 0.7832 0.0473 1.0000\n O O43 1.0000 0.3708 0.8617 0.8071 1.0000\n O O44 1.0000 0.6943 0.0436 0.3219 1.0000\n O O45 1.0000 0.9653 0.2168 0.9527 1.0000\n O O46 1.0000 0.1292 0.8617 0.3071 1.0000\n O O47 1.0000 0.8057 0.5436 0.6781 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "51891bd1-33e7-4def-ba70-a2ebcfde022c", "mp_id": "mp-1262123", "action_prompt": "Change the atom at index 21 into Pb in the cif file. The indices of atoms are started from 0.", "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 Al13Cu3S5PbS18\n_chemical_formula_sum \"Al13 Cu3 S23 Pb1\"\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 0.3238 0.3238 0.4181 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 Pb Pb1 1.0000 0.5219 0.9882 0.7522 1.0000\n S S6 1.0000 0.4997 0.4997 0.2427 1.0000\n S S7 1.0000 0.1700 0.1700 0.5772 1.0000\n S S8 1.0000 0.8332 0.8332 0.9106 1.0000\n S S9 1.0000 0.6578 0.1849 0.0855 1.0000\n S S10 1.0000 0.3269 0.8514 0.4193 1.0000\n S S11 1.0000 0.9882 0.5219 0.7522 1.0000\n S S12 1.0000 0.0125 0.4758 0.2468 1.0000\n S S13 1.0000 0.6752 0.1461 0.5808 1.0000\n S S14 1.0000 0.3430 0.8135 0.9136 1.0000\n S S15 1.0000 0.1665 0.1665 0.0900 1.0000\n S S16 1.0000 0.8316 0.8316 0.4236 1.0000\n S S17 1.0000 0.5006 0.5006 0.7581 1.0000\n S S18 1.0000 0.4758 0.0125 0.2468 1.0000\n S S19 1.0000 0.1461 0.6752 0.5808 1.0000\n S S20 1.0000 0.8135 0.3430 0.9136 1.0000\n S S21 1.0000 0.0105 0.0105 0.2474 1.0000\n S S22 1.0000 0.6759 0.6759 0.5808 1.0000\n S S23 1.0000 0.3435 0.3435 0.9134 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9ca4c4e7-af91-4168-b870-73df7cba0a0b", "mp_id": "mp-12645", "action_prompt": "Change the atom at index 7 into P in the cif file. The indices of atoms are started from 0.", "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 Li4Ho3PO8\n_chemical_formula_sum \"Li4 Ho3 P1 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 0.8692 0.0226 1.0000\n P P1 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": "ChangeAtomAction", "problem_id": "5abdc8e5-3802-4218-9f8a-e41be42b2598", "mp_id": "mp-1273464", "action_prompt": "Change the atom at index 21 into Co in the cif file. The indices of atoms are started from 0.", "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 Li4Fe6Sn2O9CoO6\n_chemical_formula_sum \"Li4 Fe6 Sn2 O15 Co1\"\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 0.7500 0.7497 0.4999 1.0000\n Sn Sn2 1.0000 0.2499 0.2503 0.5003 1.0000\n O O1 1.0000 0.0868 0.6339 0.7981 1.0000\n O O2 1.0000 0.6045 0.1345 0.8025 1.0000\n O O3 1.0000 0.4131 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 Co Co1 1.0000 0.1611 0.1293 0.2268 1.0000\n O O10 1.0000 0.8489 0.8678 0.7727 1.0000\n O O11 1.0000 0.3380 0.3715 0.7746 1.0000\n O O12 1.0000 0.3894 0.8772 0.7739 1.0000\n O O13 1.0000 0.8771 0.3727 0.7802 1.0000\n O O14 1.0000 0.6242 0.6404 0.7738 1.0000\n O O15 1.0000 0.0940 0.1389 0.7686 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "20b3ba76-3fb1-4728-b78c-15d390d5da40", "mp_id": "mp-1274050", "action_prompt": "Change the atom at index 14 into Ga in the cif file. The indices of atoms are started from 0.", "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 CaMn3V4O6GaO5\n_chemical_formula_sum \"Ca1 Mn3 V4 O11 Ga1\"\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 Ga Ga1 1.0000 0.2951 0.4855 0.8097 1.0000\n O O7 1.0000 0.2976 0.1040 0.1940 1.0000\n O O8 1.0000 0.1856 0.2901 0.5107 1.0000\n O O9 1.0000 0.8006 0.2897 0.8954 1.0000\n O O10 1.0000 0.1994 0.7103 0.1044 1.0000\n O O11 1.0000 0.8146 0.7098 0.4892 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ac7a3737-2726-4968-947c-5d840f52626d", "mp_id": "mp-1275879", "action_prompt": "Change the atom at index 21 into Ne in the cif file. The indices of atoms are started from 0.", "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 Li6Ti2V4O9NeO2\n_chemical_formula_sum \"Li6 Ti2 V4 O11 Ne1\"\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 0.1390 0.3309 0.5613 1.0000\n Ne Ne1 1.0000 0.6386 0.3313 0.5616 1.0000\n O O10 1.0000 0.3637 0.3250 0.1088 1.0000\n O O11 1.0000 0.8633 0.3250 0.1089 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5458d2b6-5550-4e96-9b30-20d65ac0d7c9", "mp_id": "mp-1278738", "action_prompt": "Change the atom at index 6 into Er in the cif file. The indices of atoms are started from 0.", "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 La2Mn2O2ErO3\n_chemical_formula_sum \"La2 Mn2 O5 Er1\"\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 Er Er1 1.0000 0.5000 0.2411 0.7411 1.0000\n O O3 1.0000 0.5000 0.7589 0.2589 1.0000\n O O4 1.0000 0.5000 0.2411 0.2589 1.0000\n O O5 1.0000 0.5000 0.7589 0.7411 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f6de9fac-7226-43f8-96e7-7b744a4d56e5", "mp_id": "mp-1290926", "action_prompt": "Change the atom at index 23 into Po in the cif file. The indices of atoms are started from 0.", "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 Na6Co10O7PoO12\n_chemical_formula_sum \"Na6 Co10 O19 Po1\"\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 Po Po1 1.0000 0.3865 0.5870 0.4001 1.0000\n O O8 1.0000 0.7078 0.0948 0.0185 1.0000\n O O9 1.0000 0.2116 0.5950 0.9881 1.0000\n O O10 1.0000 0.4911 0.0946 0.5820 1.0000\n O O11 1.0000 0.0234 0.5949 0.6120 1.0000\n O O12 1.0000 0.8112 0.4161 0.9954 1.0000\n O O13 1.0000 0.3252 0.9108 0.0184 1.0000\n O O14 1.0000 0.6155 0.4160 0.6043 1.0000\n O O15 1.0000 0.1064 0.9103 0.5828 1.0000\n O O16 1.0000 0.0045 0.4076 0.4161 1.0000\n O O17 1.0000 0.4870 0.9082 0.3823 1.0000\n O O18 1.0000 0.3882 0.4077 0.1837 1.0000\n O O19 1.0000 0.9053 0.9075 0.2170 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8eb95ecd-c169-4efd-bc90-1608789fde20", "mp_id": "mp-1290947", "action_prompt": "Change the atom at index 6 into La in the cif file. The indices of atoms are started from 0.", "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 Li3Mn2PLaO8F3\n_chemical_formula_sum \"Li3 Mn2 P1 La1 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 La La1 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 0.3399 0.4322 0.2236 1.0000\n F F3 1.0000 0.6166 0.6545 0.7304 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8d5a8eb5-1ff5-483f-a774-b3db2d1b53d5", "mp_id": "mp-1293037", "action_prompt": "Change the atom at index 3 into Pm in the cif file. The indices of atoms are started from 0.", "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 Li3PmV4P4O20\n_chemical_formula_sum \"Li3 Pm1 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 Pm Pm1 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 0.1871 0.3788 0.4361 1.0000\n O O20 1.0000 0.6872 0.8788 0.9362 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "61b37d0e-0c77-41e8-b0b1-dca540522efd", "mp_id": "mp-1294897", "action_prompt": "Change the atom at index 10 into Ni in the cif file. The indices of atoms are started from 0.", "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 K4Mn4I2NiIO24\n_chemical_formula_sum \"K4 Mn4 I3 Ni1 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 Ni Ni1 1.0000 0.9996 0.0002 0.5000 1.0000\n I I3 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 0.2835 0.9542 0.2059 1.0000\n O O6 1.0000 0.2790 0.9452 0.4554 1.0000\n O O7 1.0000 0.2822 0.9508 0.7059 1.0000\n O O8 1.0000 0.2834 0.9543 0.9559 1.0000\n O O9 1.0000 0.2851 0.3308 0.0441 1.0000\n O O10 1.0000 0.2853 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": "ChangeAtomAction", "problem_id": "e40177b9-34c7-4de8-8d09-c3d9c4619ec5", "mp_id": "mp-1297758", "action_prompt": "Change the atom at index 5 into Th in the cif file. The indices of atoms are started from 0.", "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 La4FeThFe2Te4O24\n_chemical_formula_sum \"La4 Fe3 Th1 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 Th Th1 1.0000 0.0000 0.2500 0.6665 1.0000\n Fe Fe2 1.0000 1.0000 0.7500 0.3335 1.0000\n Fe Fe3 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 0.8244 0.3559 0.1881 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": "ChangeAtomAction", "problem_id": "5c42fe6e-998a-4de2-9442-d0d82d9c7e8b", "mp_id": "mp-1299593", "action_prompt": "Change the atom at index 17 into La in the cif file. The indices of atoms are started from 0.", "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 Li6Mn6Te2O3LaO12\n_chemical_formula_sum \"Li6 Mn6 Te2 O15 La1\"\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 La La1 1.0000 0.3268 0.3850 0.1036 1.0000\n O O4 1.0000 0.1636 0.6011 0.3925 1.0000\n O O5 1.0000 0.6737 0.1110 0.8872 1.0000\n O O6 1.0000 0.5959 0.6148 0.3791 1.0000\n O O7 1.0000 0.1135 0.0985 0.8797 1.0000\n O O8 1.0000 0.1018 0.6639 0.8913 1.0000\n O O9 1.0000 0.6109 0.1737 0.3871 1.0000\n O O10 1.0000 0.3258 0.8890 0.1125 1.0000\n O O11 1.0000 0.8369 0.3991 0.6076 1.0000\n O O12 1.0000 0.8858 0.9016 0.1200 1.0000\n O O13 1.0000 0.4046 0.3853 0.6210 1.0000\n O O14 1.0000 0.3899 0.8262 0.6131 1.0000\n O O15 1.0000 0.8974 0.3361 0.1085 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1dd0072e-1544-4807-a45d-68f5ad205c8e", "mp_id": "mp-1301981", "action_prompt": "Change the atom at index 4 into Ag in the cif file. The indices of atoms are started from 0.", "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 Ba4AgYNi6O14\n_chemical_formula_sum \"Ba4 Ag1 Y1 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 Ag Ag1 1.0000 0.7500 0.5000 0.2500 1.0000\n Y Y1 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 0.4375 0.6239 0.9386 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": "ChangeAtomAction", "problem_id": "476e602f-74d5-4bc6-920f-d3651b0f6dbe", "mp_id": "mp-1302395", "action_prompt": "Change the atom at index 4 into Ta in the cif file. The indices of atoms are started from 0.", "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 Li4TaTi3Mn6O20\n_chemical_formula_sum \"Li4 Ta1 Ti3 Mn6 O20\"\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2397 0.4587 0.4028 1.0000\n Li Li2 1.0000 0.2395 0.9588 0.4027 1.0000\n Li Li3 1.0000 0.7675 0.0387 0.5935 1.0000\n Li Li4 1.0000 0.7669 0.5388 0.5931 1.0000\n Ta Ta1 1.0000 0.1305 0.3428 0.6816 1.0000\n Ti Ti1 1.0000 0.1311 0.8426 0.6818 1.0000\n Ti Ti2 1.0000 0.8609 0.1521 0.3201 1.0000\n Ti Ti3 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": "ChangeAtomAction", "problem_id": "c274442c-e874-439d-bfda-4b2eef1ff5e8", "mp_id": "mp-1307565", "action_prompt": "Change the atom at index 24 into No in the cif file. The indices of atoms are started from 0.", "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 Li4Cr6Sn2O12NoO3\n_chemical_formula_sum \"Li4 Cr6 Sn2 O15 No1\"\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1239 0.0655 0.1813 1.0000\n Li Li2 1.0000 0.1230 0.5656 0.6813 1.0000\n Li Li3 1.0000 0.8770 0.4344 0.3188 1.0000\n Li Li4 1.0000 0.8761 0.9344 0.8187 1.0000\n Cr Cr1 1.0000 0.5001 0.0000 1.0000 1.0000\n Cr Cr2 1.0000 0.0001 0.0003 0.5000 1.0000\n Cr Cr3 1.0000 1.0000 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr5 1.0000 0.4998 0.5000 0.0000 1.0000\n Cr Cr6 1.0000 0.4999 0.5000 0.4999 1.0000\n Sn Sn1 1.0000 0.5043 0.2501 0.7500 1.0000\n Sn Sn2 1.0000 0.4957 0.7500 0.2500 1.0000\n O O1 1.0000 0.2765 0.1487 0.3997 1.0000\n O O2 1.0000 0.2718 0.6488 0.8997 1.0000\n O O3 1.0000 0.7281 0.3512 0.1003 1.0000\n O O4 1.0000 0.7235 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 No No1 1.0000 0.7402 0.5989 0.8846 1.0000\n O O13 1.0000 0.7430 0.0989 0.3845 1.0000\n O O14 1.0000 0.2865 0.1339 0.8871 1.0000\n O O15 1.0000 0.2821 0.6373 0.3860 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0bc21623-553f-4868-b10e-eb4de4ce8df7", "mp_id": "mp-1310460", "action_prompt": "Change the atom at index 4 into Ru in the cif file. The indices of atoms are started from 0.", "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 Li4RuLi7Mn2Fe4O12\n_chemical_formula_sum \"Li11 Ru1 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 0.6351 0.8107 0.4626 1.0000\n Ru Ru1 1.0000 0.9665 0.1426 0.7959 1.0000\n Li Li5 1.0000 0.9787 0.6457 0.2964 1.0000\n Li Li6 1.0000 0.6632 0.4699 0.8521 1.0000\n Li Li7 1.0000 0.6542 0.9677 0.3512 1.0000\n Li Li8 1.0000 0.3321 0.1345 0.5160 1.0000\n Li Li9 1.0000 0.3318 0.6335 0.0173 1.0000\n Li Li10 1.0000 0.3007 0.4787 0.1311 1.0000\n Li Li11 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": "ChangeAtomAction", "problem_id": "8e04b4ff-e8fd-4507-8be0-9ce53c854c01", "mp_id": "mp-1311133", "action_prompt": "Change the atom at index 11 into Sr in the cif file. The indices of atoms are started from 0.", "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 Co4Cu3O4SrO7\n_chemical_formula_sum \"Co4 Cu3 O11 Sr1\"\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 0.5002 0.9999 0.5001 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 Sr Sr1 1.0000 0.8639 0.2949 0.1924 1.0000\n O O5 1.0000 0.5032 0.3317 0.8044 1.0000\n O O6 1.0000 0.6915 0.1719 0.5249 1.0000\n O O7 1.0000 0.1363 0.7050 0.8076 1.0000\n O O8 1.0000 0.8173 0.4989 0.6805 1.0000\n O O9 1.0000 0.6860 0.8165 0.8657 1.0000\n O O10 1.0000 0.4968 0.6682 0.1956 1.0000\n O O11 1.0000 0.3085 0.8281 0.4750 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f35e9d44-3afa-4756-bd77-24b3a34053b3", "mp_id": "mp-1323", "action_prompt": "Change the atom at index 56 into Sr in the cif file. The indices of atoms are started from 0.", "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 Al16F40SrF7\n_chemical_formula_sum \"Al16 F47 Sr1\"\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 0.1736 0.5892 1.0000\n F F14 1.0000 0.5000 0.8264 0.5892 1.0000\n F F15 1.0000 0.3264 0.0000 0.5892 1.0000\n F F16 1.0000 0.1736 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 Sr Sr1 1.0000 0.0000 0.5000 0.1586 1.0000\n F F41 1.0000 0.5000 0.0000 0.8414 1.0000\n F F42 1.0000 0.0000 0.5000 0.6621 1.0000\n F F43 1.0000 0.5000 0.0000 0.3379 1.0000\n F F44 1.0000 0.8264 0.5000 0.4108 1.0000\n F F45 1.0000 0.0000 0.6736 0.4108 1.0000\n F F46 1.0000 0.0000 0.3264 0.4108 1.0000\n F F47 1.0000 0.8713 0.3713 0.9093 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bfc1cd56-e112-46e6-95ea-99d25fe9f7e8", "mp_id": "mp-1329989", "action_prompt": "Change the atom at index 41 into Nh in the cif file. The indices of atoms are started from 0.", "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 Y2Cu6W12O21NhO26\n_chemical_formula_sum \"Y2 Cu6 W12 O47 Nh1\"\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 Nh Nh1 1.0000 0.9051 0.5404 0.3544 1.0000\n O O22 1.0000 0.9007 0.8740 0.0238 1.0000\n O O23 1.0000 0.9051 0.2070 0.6883 1.0000\n O O24 1.0000 0.3861 0.5184 0.3718 1.0000\n O O25 1.0000 0.3973 0.8455 0.0460 1.0000\n O O26 1.0000 0.4014 0.1795 0.7080 1.0000\n O O27 1.0000 0.3973 0.1545 0.4540 1.0000\n O O28 1.0000 0.3861 0.4816 0.1282 1.0000\n O O29 1.0000 0.4014 0.8205 0.7920 1.0000\n O O30 1.0000 0.6139 0.4816 0.6282 1.0000\n O O31 1.0000 0.5986 0.8205 0.2920 1.0000\n O O32 1.0000 0.6027 0.1545 0.9540 1.0000\n O O33 1.0000 0.6027 0.8455 0.5460 1.0000\n O O34 1.0000 0.5986 0.1795 0.2080 1.0000\n O O35 1.0000 0.6139 0.5184 0.8718 1.0000\n O O36 1.0000 0.1106 0.3741 0.5187 1.0000\n O O37 1.0000 0.1069 0.7061 0.1840 1.0000\n O O38 1.0000 0.1079 0.0405 0.8505 1.0000\n O O39 1.0000 0.8894 0.6259 0.4813 1.0000\n O O40 1.0000 0.8921 0.9595 0.1495 1.0000\n O O41 1.0000 0.8931 0.2939 0.8160 1.0000\n O O42 1.0000 0.1079 0.9595 0.6495 1.0000\n O O43 1.0000 0.1069 0.2939 0.3160 1.0000\n O O44 1.0000 0.1106 0.6259 0.9813 1.0000\n O O45 1.0000 0.8921 0.0405 0.3505 1.0000\n O O46 1.0000 0.8894 0.3741 0.0187 1.0000\n O O47 1.0000 0.8931 0.7061 0.6840 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5f1d5c8d-b860-4f07-8331-e82bf44f1941", "mp_id": "mp-1330925", "action_prompt": "Change the atom at index 18 into Cl in the cif file. The indices of atoms are started from 0.", "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 Zn6Cu6Sb6ClSb5O42\n_chemical_formula_sum \"Zn6 Cu6 Sb11 Cl1 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 Cl Cl1 1.0000 0.7258 0.4964 0.4636 1.0000\n Sb Sb7 1.0000 0.2489 0.1633 0.6264 1.0000\n Sb Sb8 1.0000 0.2742 0.5036 0.5364 1.0000\n Sb Sb9 1.0000 0.7258 0.5036 0.0364 1.0000\n Sb Sb10 1.0000 0.7779 0.1789 0.7056 1.0000\n Sb Sb11 1.0000 0.2221 0.1789 0.2056 1.0000\n O O1 1.0000 0.7427 0.7887 0.9738 1.0000\n O O2 1.0000 0.7609 0.1441 0.3044 1.0000\n O O3 1.0000 0.8496 0.0000 0.7500 1.0000\n O O4 1.0000 0.9218 0.4942 0.1118 1.0000\n O O5 1.0000 0.4097 0.0628 0.5631 1.0000\n O O6 1.0000 0.9311 0.7273 0.7098 1.0000\n O O7 1.0000 0.3464 0.6765 0.9416 1.0000\n O O8 1.0000 0.0782 0.4942 0.6118 1.0000\n O O9 1.0000 0.7412 0.5444 0.8580 1.0000\n O O10 1.0000 0.4097 0.9372 0.9369 1.0000\n O O11 1.0000 0.7412 0.4556 0.6420 1.0000\n O O12 1.0000 0.4398 0.4204 0.8804 1.0000\n O O13 1.0000 0.9567 0.1449 0.0624 1.0000\n O O14 1.0000 0.0689 0.7273 0.2098 1.0000\n O O15 1.0000 0.6536 0.3235 0.0584 1.0000\n O O16 1.0000 0.3464 0.3235 0.5584 1.0000\n O O17 1.0000 0.9311 0.2727 0.7902 1.0000\n O O18 1.0000 0.5903 0.9372 0.4369 1.0000\n O O19 1.0000 0.2573 0.7887 0.4738 1.0000\n O O20 1.0000 0.5602 0.5796 0.1196 1.0000\n O O21 1.0000 0.4189 0.1954 0.2803 1.0000\n O O22 1.0000 0.2588 0.4556 0.1420 1.0000\n O O23 1.0000 0.0433 0.1449 0.5624 1.0000\n O O24 1.0000 0.2588 0.5444 0.3580 1.0000\n O O25 1.0000 0.9218 0.5058 0.3882 1.0000\n O O26 1.0000 0.5602 0.4204 0.3804 1.0000\n O O27 1.0000 0.0782 0.5058 0.8882 1.0000\n O O28 1.0000 0.5811 0.1954 0.7803 1.0000\n O O29 1.0000 0.5811 0.8046 0.7197 1.0000\n O O30 1.0000 0.0433 0.8551 0.9376 1.0000\n O O31 1.0000 0.0689 0.2727 0.2902 1.0000\n O O32 1.0000 0.7427 0.2113 0.5262 1.0000\n O O33 1.0000 0.1504 0.0000 0.2500 1.0000\n O O34 1.0000 0.2391 0.1441 0.8044 1.0000\n O O35 1.0000 0.5903 0.0628 0.0631 1.0000\n O O36 1.0000 0.9567 0.8551 0.4376 1.0000\n O O37 1.0000 0.2573 0.2113 0.0262 1.0000\n O O38 1.0000 0.7609 0.8559 0.1956 1.0000\n O O39 1.0000 0.4398 0.5796 0.6196 1.0000\n O O40 1.0000 0.6536 0.6765 0.4416 1.0000\n O O41 1.0000 0.2391 0.8559 0.6956 1.0000\n O O42 1.0000 0.4189 0.8046 0.2197 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ba6d2d8d-916b-423e-8d48-c09bdee665c2", "mp_id": "mp-1337025", "action_prompt": "Change the atom at index 6 into At in the cif file. The indices of atoms are started from 0.", "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 Ti4Fe2AtO12\n_chemical_formula_sum \"Ti4 Fe2 At1 O12\"\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ti Ti2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n At At1 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": "ChangeAtomAction", "problem_id": "8ef2a1c4-2e68-41eb-b321-3b8f2e5b8dc9", "mp_id": "mp-1337931", "action_prompt": "Change the atom at index 55 into Ag in the cif file. The indices of atoms are started from 0.", "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 Rh12S12Cl31AgCl28\n_chemical_formula_sum \"Rh12 S12 Cl59 Ag1\"\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 0.5392 0.7544 0.7173 1.0000\n S S10 1.0000 0.4608 0.2456 0.2827 1.0000\n S S11 1.0000 0.1292 0.7291 0.3815 1.0000\n S S12 1.0000 0.8708 0.2709 0.6185 1.0000\n Cl Cl1 1.0000 0.1730 0.2131 0.5675 1.0000\n Cl Cl2 1.0000 0.3765 0.4426 0.0683 1.0000\n Cl Cl3 1.0000 0.9352 0.3144 0.8329 1.0000\n Cl Cl4 1.0000 0.5574 0.6235 0.4317 1.0000\n Cl Cl5 1.0000 0.5323 0.1451 0.5012 1.0000\n Cl Cl6 1.0000 0.4426 0.3765 0.5683 1.0000\n Cl Cl7 1.0000 0.6959 0.8538 0.1599 1.0000\n Cl Cl8 1.0000 0.6856 0.0648 0.6671 1.0000\n Cl Cl9 1.0000 0.1451 0.5323 0.0012 1.0000\n Cl Cl10 1.0000 0.5835 0.3381 0.9180 1.0000\n Cl Cl11 1.0000 0.6619 0.4165 0.5820 1.0000\n Cl Cl12 1.0000 0.3734 0.1407 0.6419 1.0000\n Cl Cl13 1.0000 0.1407 0.3734 0.1419 1.0000\n Cl Cl14 1.0000 0.3354 0.8389 0.6389 1.0000\n Cl Cl15 1.0000 0.2131 0.1730 0.0675 1.0000\n Cl Cl16 1.0000 0.3284 0.5443 0.7353 1.0000\n Cl Cl17 1.0000 0.1209 0.8820 0.3138 1.0000\n Cl Cl18 1.0000 0.9045 0.1505 0.0569 1.0000\n Cl Cl19 1.0000 0.2706 0.0122 0.9781 1.0000\n Cl Cl20 1.0000 0.1395 0.3024 0.3401 1.0000\n Cl Cl21 1.0000 0.8270 0.7869 0.4325 1.0000\n Cl Cl22 1.0000 0.5443 0.3284 0.2353 1.0000\n Cl Cl23 1.0000 0.6235 0.5574 0.9317 1.0000\n Cl Cl24 1.0000 0.3144 0.9352 0.3329 1.0000\n Cl Cl25 1.0000 0.4461 0.8882 0.7730 1.0000\n Cl Cl26 1.0000 0.6646 0.1611 0.3611 1.0000\n Cl Cl27 1.0000 0.8389 0.3354 0.1389 1.0000\n Cl Cl28 1.0000 0.3381 0.5835 0.4180 1.0000\n Cl Cl29 1.0000 0.3024 0.1395 0.8401 1.0000\n Cl Cl30 1.0000 0.6215 0.8569 0.3579 1.0000\n Cl Cl31 1.0000 0.4503 0.6690 0.7645 1.0000\n Ag Ag1 1.0000 0.7801 0.6611 0.0837 1.0000\n Cl Cl32 1.0000 0.8495 0.0955 0.4431 1.0000\n Cl Cl33 1.0000 0.0533 0.1953 0.7053 1.0000\n Cl Cl34 1.0000 0.0122 0.2706 0.4781 1.0000\n Cl Cl35 1.0000 0.0955 0.8495 0.9431 1.0000\n Cl Cl36 1.0000 0.1611 0.6646 0.8611 1.0000\n Cl Cl37 1.0000 0.1180 0.8791 0.1862 1.0000\n Cl Cl38 1.0000 0.1144 0.5418 0.7277 1.0000\n Cl Cl39 1.0000 0.6611 0.7801 0.5837 1.0000\n Cl Cl40 1.0000 0.0603 0.6812 0.1679 1.0000\n Cl Cl41 1.0000 0.8549 0.4677 0.9988 1.0000\n Cl Cl42 1.0000 0.8882 0.4461 0.2730 1.0000\n Cl Cl43 1.0000 0.8538 0.6959 0.6599 1.0000\n Cl Cl44 1.0000 0.7869 0.8270 0.9325 1.0000\n Cl Cl45 1.0000 0.2199 0.3389 0.9163 1.0000\n Cl Cl46 1.0000 0.8056 0.9397 0.7939 1.0000\n Cl Cl47 1.0000 0.9878 0.7294 0.5219 1.0000\n Cl Cl48 1.0000 0.4677 0.8549 0.4988 1.0000\n Cl Cl49 1.0000 0.1505 0.9045 0.5569 1.0000\n Cl Cl50 1.0000 0.8820 0.1209 0.8138 1.0000\n Cl Cl51 1.0000 0.4165 0.6619 0.0820 1.0000\n Cl Cl52 1.0000 0.3389 0.2199 0.4163 1.0000\n Cl Cl53 1.0000 0.6716 0.4557 0.2647 1.0000\n Cl Cl54 1.0000 0.8791 0.1180 0.6862 1.0000\n Cl Cl55 1.0000 0.9397 0.8056 0.2939 1.0000\n Cl Cl56 1.0000 0.5418 0.1144 0.2277 1.0000\n Cl Cl57 1.0000 0.8593 0.6266 0.8581 1.0000\n Cl Cl58 1.0000 0.1953 0.0533 0.2053 1.0000\n Cl Cl59 1.0000 0.7294 0.9878 0.0219 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "588268c8-8d9b-4ff1-b1dd-c3559f03e6b6", "mp_id": "mp-1344766", "action_prompt": "Change the atom at index 0 into S in the cif file. The indices of atoms are started from 0.", "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 SZn3Ag2Sb2O12\n_chemical_formula_sum \"S1 Zn3 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 S S1 1.0000 0.2500 0.5443 0.4845 1.0000\n Zn Zn1 1.0000 0.7500 0.4557 0.5155 1.0000\n Zn Zn2 1.0000 0.2500 0.0152 0.9392 1.0000\n Zn Zn3 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": "ChangeAtomAction", "problem_id": "d5ef528b-7578-42c9-83ff-4d09b1863919", "mp_id": "mp-1347018", "action_prompt": "Change the atom at index 19 into Hf in the cif file. The indices of atoms are started from 0.", "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 Ho2Zn2Co4O11Hf\n_chemical_formula_sum \"Ho2 Zn2 Co4 O11 Hf1\"\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 0.9371 0.7693 0.9394 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 Hf Hf1 1.0000 0.7197 0.6078 0.2609 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "84f4fb94-922a-44d5-988f-e61063d539a9", "mp_id": "mp-1348043", "action_prompt": "Change the atom at index 8 into Sb in the cif file. The indices of atoms are started from 0.", "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 Mg4Ta2V2SbO11\n_chemical_formula_sum \"Mg4 Ta2 V2 Sb1 O11\"\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 Sb Sb1 1.0000 0.4307 0.1716 0.1887 1.0000\n O O1 1.0000 0.5692 0.6868 0.3211 1.0000\n O O2 1.0000 0.5693 0.8284 0.8113 1.0000\n O O3 1.0000 0.0692 0.3132 0.6789 1.0000\n O O4 1.0000 0.2500 0.8642 0.5568 1.0000\n O O5 1.0000 0.4308 0.3132 0.6789 1.0000\n O O6 1.0000 0.9308 0.6868 0.3211 1.0000\n O O7 1.0000 0.0693 0.1716 0.1887 1.0000\n O O8 1.0000 0.7500 0.3824 0.9419 1.0000\n O O9 1.0000 0.9307 0.8284 0.8113 1.0000\n O O10 1.0000 0.2500 0.6176 0.0581 1.0000\n O O11 1.0000 0.7500 0.1358 0.4432 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f24a67c7-379a-4ec7-aa20-462f923e5fc9", "mp_id": "mp-1350284", "action_prompt": "Change the atom at index 7 into Ho in the cif file. The indices of atoms are started from 0.", "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 Mn2Fe5HoFe2Bi10O30\n_chemical_formula_sum \"Mn2 Fe7 Ho1 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 Ho Ho1 1.0000 0.9130 0.9800 0.8444 1.0000\n Fe Fe6 1.0000 0.3084 0.5779 0.0439 1.0000\n Fe Fe7 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 0.5039 0.5054 0.5006 1.0000\n Bi Bi3 1.0000 0.9026 0.1032 0.7008 1.0000\n Bi Bi4 1.0000 0.3017 0.7031 0.9001 1.0000\n Bi Bi5 1.0000 0.7017 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": "ChangeAtomAction", "problem_id": "cd360aa9-e54b-49e2-8eed-e3d30e299101", "mp_id": "mp-1354141", "action_prompt": "Change the atom at index 28 into Bi in the cif file. The indices of atoms are started from 0.", "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 Ni12O16BiO7\n_chemical_formula_sum \"Ni12 O23 Bi1\"\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 0.5015 0.5018 0.8317 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 Bi Bi1 1.0000 0.2675 0.2671 0.8993 1.0000\n O O17 1.0000 0.2652 0.7093 0.7533 1.0000\n O O18 1.0000 0.7078 0.2673 0.7531 1.0000\n O O19 1.0000 0.7366 0.7368 0.5775 1.0000\n O O20 1.0000 0.2886 0.7507 0.9033 1.0000\n O O21 1.0000 0.7516 0.2872 0.9033 1.0000\n O O22 1.0000 0.7355 0.7365 0.7638 1.0000\n O O23 1.0000 0.7496 0.7494 0.9036 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "aa16c2e6-fae8-4258-996a-5ea34a6c823b", "mp_id": "mp-13560", "action_prompt": "Change the atom at index 4 into V in the cif file. The indices of atoms are started from 0.", "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 YB2PdVPd5\n_chemical_formula_sum \"Y1 B2 Pd6 V1\"\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 V V1 1.0000 0.0000 0.0000 0.5000 1.0000\n Pd Pd2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd3 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd4 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd5 1.0000 0.5000 0.0000 0.0000 1.0000\n Pd Pd6 1.0000 0.0000 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "48074fbd-9a44-4ec5-a6a9-e5c041733f4f", "mp_id": "mp-1368020", "action_prompt": "Change the atom at index 14 into Yb in the cif file. The indices of atoms are started from 0.", "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 Ca4Cu2W2O6YbO5\n_chemical_formula_sum \"Ca4 Cu2 W2 O11 Yb1\"\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0573 0.2661 0.7472 1.0000\n Ca Ca2 1.0000 0.5573 0.7339 0.7528 1.0000\n Ca Ca3 1.0000 0.9427 0.7339 0.2528 1.0000\n Ca Ca4 1.0000 0.4427 0.2661 0.2472 1.0000\n Cu Cu1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.5000 1.0000\n W W2 1.0000 0.5000 0.0000 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 Yb Yb1 1.0000 0.8110 0.6668 0.5462 1.0000\n O O7 1.0000 0.3110 0.3332 0.9538 1.0000\n O O8 1.0000 0.4674 0.1505 0.7540 1.0000\n O O9 1.0000 0.9674 0.8495 0.7460 1.0000\n O O10 1.0000 0.0326 0.1505 0.2540 1.0000\n O O11 1.0000 0.5326 0.8495 0.2460 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a0cad60e-f2b1-4475-907d-7e39b8debc05", "mp_id": "mp-1370295", "action_prompt": "Change the atom at index 16 into Ra in the cif file. The indices of atoms are started from 0.", "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 Li5Ti2Mn3O6RaO3\n_chemical_formula_sum \"Li5 Ti2 Mn3 O9 Ra1\"\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 0.1349 0.7857 0.5422 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 Ra Ra1 1.0000 0.7782 0.7382 0.7656 1.0000\n O O7 1.0000 0.6801 0.2475 0.0659 1.0000\n O O8 1.0000 0.8647 0.2111 0.4596 1.0000\n O O9 1.0000 0.9475 0.7664 0.1678 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "14020fea-fe8d-4e72-ab8e-9de49a32666c", "mp_id": "mp-1373337", "action_prompt": "Change the atom at index 26 into N in the cif file. The indices of atoms are started from 0.", "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 Li9Mn2Co5O10NO5\n_chemical_formula_sum \"Li9 Mn2 Co5 O15 N1\"\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3786 0.8062 0.1222 1.0000\n Li Li2 1.0000 0.1229 0.9405 0.3718 1.0000\n Li Li3 1.0000 0.8814 0.0710 0.6205 1.0000\n Li Li4 1.0000 0.6243 0.2000 0.8815 1.0000\n Li Li5 1.0000 0.3787 0.3196 0.1239 1.0000\n Li Li6 1.0000 0.1250 0.4347 0.3728 1.0000\n Li Li7 1.0000 0.8783 0.5588 0.6230 1.0000\n Li Li8 1.0000 0.6101 0.6714 0.8847 1.0000\n Li Li9 1.0000 0.9995 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 N N1 1.0000 0.5251 0.2219 0.6837 1.0000\n O O11 1.0000 0.2993 0.3298 0.9301 1.0000\n O O12 1.0000 0.0165 0.4511 0.1979 1.0000\n O O13 1.0000 0.7952 0.5753 0.4343 1.0000\n O O14 1.0000 0.5226 0.7230 0.6896 1.0000\n O O15 1.0000 0.2965 0.8580 0.9277 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1bf427a4-388b-4235-9af6-20d68f89ae48", "mp_id": "mp-1376405", "action_prompt": "Change the atom at index 12 into Sm in the cif file. The indices of atoms are started from 0.", "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 Ca4Ni4F4SmF15\n_chemical_formula_sum \"Ca4 Ni4 F19 Sm1\"\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 Sm Sm1 1.0000 0.6155 0.3632 0.5002 1.0000\n F F5 1.0000 0.1155 0.6368 0.9998 1.0000\n F F6 1.0000 0.3845 0.6368 0.4998 1.0000\n F F7 1.0000 0.8845 0.3632 0.0002 1.0000\n F F8 1.0000 0.3961 0.1034 0.7995 1.0000\n F F9 1.0000 0.8961 0.8966 0.7005 1.0000\n F F10 1.0000 0.6039 0.8966 0.2005 1.0000\n F F11 1.0000 0.1039 0.1034 0.2995 1.0000\n F F12 1.0000 0.1375 0.1628 0.8691 1.0000\n F F13 1.0000 0.6375 0.8372 0.6309 1.0000\n F F14 1.0000 0.8625 0.8372 0.1309 1.0000\n F F15 1.0000 0.3625 0.1628 0.3691 1.0000\n F F16 1.0000 0.6931 0.1412 0.8421 1.0000\n F F17 1.0000 0.1931 0.8588 0.6579 1.0000\n F F18 1.0000 0.3069 0.8588 0.1579 1.0000\n F F19 1.0000 0.8069 0.1412 0.3421 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b6cd9426-4504-4ffa-8679-dc02036a87b0", "mp_id": "mp-1377393", "action_prompt": "Change the atom at index 0 into Bi in the cif file. The indices of atoms are started from 0.", "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 BiSr8Zn2Cu2O14\n_chemical_formula_sum \"Bi1 Sr8 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 Bi Bi1 1.0000 0.6944 0.6944 0.4275 1.0000\n Sr Sr1 1.0000 0.6793 0.6793 0.0831 1.0000\n Sr Sr2 1.0000 0.6816 0.6816 0.7880 1.0000\n Sr Sr3 1.0000 0.3087 0.3087 0.2177 1.0000\n Sr Sr4 1.0000 0.5152 0.5152 0.1746 1.0000\n Sr Sr5 1.0000 0.4961 0.4961 0.5005 1.0000\n Sr Sr6 1.0000 0.3075 0.3075 0.5811 1.0000\n Sr Sr7 1.0000 0.4819 0.4819 0.8058 1.0000\n Sr Sr8 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": "ChangeAtomAction", "problem_id": "5ddeeaa7-32af-49cc-9b62-c6dfad7a83df", "mp_id": "mp-1377991", "action_prompt": "Change the atom at index 8 into Sm in the cif file. The indices of atoms are started from 0.", "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 Mg3V2Bi2OSmO10\n_chemical_formula_sum \"Mg3 V2 Bi2 O11 Sm1\"\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1002 0.2726 1.0000\n Mg Mg2 1.0000 0.2500 0.9002 0.7263 1.0000\n Mg Mg3 1.0000 0.2500 0.2855 0.1069 1.0000\n V V1 1.0000 0.7500 0.1938 0.8001 1.0000\n V V2 1.0000 0.2500 0.8028 0.2012 1.0000\n Bi Bi1 1.0000 0.2500 0.4099 0.5954 1.0000\n Bi Bi2 1.0000 0.7500 0.5859 0.4086 1.0000\n O O1 1.0000 0.7500 0.1022 0.5443 1.0000\n Sm Sm1 1.0000 0.2500 0.8961 0.4553 1.0000\n O O2 1.0000 0.2500 0.5477 0.0981 1.0000\n O O3 1.0000 0.7500 0.4369 0.8984 1.0000\n O O4 1.0000 0.0027 0.8974 0.1259 1.0000\n O O5 1.0000 0.4855 0.1178 0.8868 1.0000\n O O6 1.0000 0.0145 0.1178 0.8868 1.0000\n O O7 1.0000 0.4973 0.8974 0.1259 1.0000\n O O8 1.0000 0.5007 0.3275 0.3308 1.0000\n O O9 1.0000 0.0170 0.6675 0.6544 1.0000\n O O10 1.0000 0.9993 0.3275 0.3308 1.0000\n O O11 1.0000 0.4830 0.6675 0.6544 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "be0a236e-755f-4df5-907b-2d117372a8d6", "mp_id": "mp-1385417", "action_prompt": "Change the atom at index 3 into Ts in the cif file. The indices of atoms are started from 0.", "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 CaLa2TsO6\n_chemical_formula_sum \"Ca1 La2 Ts1 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 0.5000 0.5000 0.5000 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 Ts Ts1 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": "ChangeAtomAction", "problem_id": "2b2d5516-6d45-4def-a7d2-7d2e737390dd", "mp_id": "mp-1388114", "action_prompt": "Change the atom at index 5 into Zn in the cif file. The indices of atoms are started from 0.", "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 Ca2Cr2FZnF6\n_chemical_formula_sum \"Ca2 Cr2 F7 Zn1\"\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 Zn Zn1 1.0000 0.6858 0.1859 0.1321 1.0000\n F F2 1.0000 0.0538 0.5538 0.8679 1.0000\n F F3 1.0000 0.5538 0.6859 0.5000 1.0000\n F F4 1.0000 0.3141 0.8141 0.8679 1.0000\n F F5 1.0000 0.8141 0.9462 0.5000 1.0000\n F F6 1.0000 0.4462 0.3141 0.5000 1.0000\n F F7 1.0000 0.1859 0.0538 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "02b86622-1604-4e84-b600-8911b21eb040", "mp_id": "mp-1388425", "action_prompt": "Change the atom at index 1 into Cr in the cif file. The indices of atoms are started from 0.", "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 VCrV2Zn2O10\n_chemical_formula_sum \"V3 Cr1 Zn2 O10\"\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.6010 0.8494 1.0000\n Cr Cr1 1.0000 0.5000 0.3990 0.6506 1.0000\n V V2 1.0000 0.5000 0.3990 0.3494 1.0000\n V V3 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": "ChangeAtomAction", "problem_id": "2261556d-733d-4c44-90e1-c99500cd76e8", "mp_id": "mp-1391777", "action_prompt": "Change the atom at index 1 into I in the cif file. The indices of atoms are started from 0.", "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 VIV2ZnO8\n_chemical_formula_sum \"V3 I1 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 I I1 1.0000 0.5000 0.0000 0.5000 1.0000\n V V2 1.0000 0.5000 0.5000 0.0000 1.0000\n V V3 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 0.2686 0.2686 0.2686 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": "ChangeAtomAction", "problem_id": "7081aa5c-abcb-461c-8b1e-27fefe85ed3b", "mp_id": "mp-14005", "action_prompt": "Change the atom at index 5 into Mt in the cif file. The indices of atoms are started from 0.", "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 K2Ru2OMtO6\n_chemical_formula_sum \"K2 Ru2 O7 Mt1\"\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 Mt Mt1 1.0000 0.6765 0.7742 0.5993 1.0000\n O O2 1.0000 0.9229 0.3248 0.5993 1.0000\n O O3 1.0000 0.8248 0.1765 0.0993 1.0000\n O O4 1.0000 0.1769 0.8213 0.9003 1.0000\n O O5 1.0000 0.0789 0.6769 0.4003 1.0000\n O O6 1.0000 0.3213 0.2238 0.4004 1.0000\n O O7 1.0000 0.7238 0.5789 0.9006 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6897c449-4613-49f5-aba0-a17a013b850e", "mp_id": "mp-1401385", "action_prompt": "Change the atom at index 14 into Lv in the cif file. The indices of atoms are started from 0.", "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 Ca4W4O6LvO\n_chemical_formula_sum \"Ca4 W4 O7 Lv1\"\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 0.6698 0.1128 0.6949 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 Lv Lv1 1.0000 0.4483 0.6865 0.7444 1.0000\n O O7 1.0000 0.7120 0.7200 0.2068 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a32d5d1a-0bba-4634-ae76-5453e54d189e", "mp_id": "mp-1405211", "action_prompt": "Change the atom at index 8 into Pm in the cif file. The indices of atoms are started from 0.", "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 Mg4Ni4PmO7\n_chemical_formula_sum \"Mg4 Ni4 Pm1 O7\"\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 0.7122 0.1901 0.8828 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 Pm Pm1 1.0000 0.3191 0.5954 0.2663 1.0000\n O O1 1.0000 0.8668 0.8217 0.9457 1.0000\n O O2 1.0000 0.1332 0.1783 0.0543 1.0000\n O O3 1.0000 0.6809 0.4047 0.7337 1.0000\n O O4 1.0000 0.5894 0.7188 0.6115 1.0000\n O O5 1.0000 0.3359 0.1063 0.7106 1.0000\n O O6 1.0000 0.4106 0.2812 0.3885 1.0000\n O O7 1.0000 0.6641 0.8937 0.2894 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d09cbebd-fc02-4a8c-bede-d17e1ebd342e", "mp_id": "mp-1412002", "action_prompt": "Change the atom at index 12 into Mg in the cif file. The indices of atoms are started from 0.", "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 Mg2Fe3O7Mg\n_chemical_formula_sum \"Mg3 Fe3 O7\"\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 0.6064 0.6064 0.0658 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 Mg Mg3 1.0000 0.6548 0.1155 0.3958 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3c8f7fcd-4feb-4f82-bc9e-6cc763bedac0", "mp_id": "mp-1419122", "action_prompt": "Change the atom at index 8 into Pu in the cif file. The indices of atoms are started from 0.", "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 U2Cl6PuCl3\n_chemical_formula_sum \"U2 Cl9 Pu1\"\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 Pu Pu1 1.0000 0.9516 0.2290 0.7478 1.0000\n Cl Cl7 1.0000 0.0484 0.7710 0.2522 1.0000\n Cl Cl8 1.0000 0.8946 0.7662 0.6735 1.0000\n Cl Cl9 1.0000 0.1054 0.2338 0.3265 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "de9033f8-7aee-41b5-bb5a-c92959ae5a9d", "mp_id": "mp-1439", "action_prompt": "Change the atom at index 5 into Fm in the cif file. The indices of atoms are started from 0.", "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 Ti4OFmO6\n_chemical_formula_sum \"Ti4 O7 Fm1\"\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 Fm Fm1 1.0000 0.2285 0.9186 0.1183 1.0000\n O O2 1.0000 0.7715 0.5814 0.1183 1.0000\n O O3 1.0000 0.2715 0.4186 0.3817 1.0000\n O O4 1.0000 0.7285 0.5814 0.6183 1.0000\n O O5 1.0000 0.2285 0.4186 0.8817 1.0000\n O O6 1.0000 0.7715 0.0814 0.8817 1.0000\n O O7 1.0000 0.2715 0.9186 0.6183 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2c395986-d9d2-417c-9ba6-e35ab19c1c0f", "mp_id": "mp-14555", "action_prompt": "Change the atom at index 37 into V in the cif file. The indices of atoms are started from 0.", "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 La4Cd4B20O9VO30\n_chemical_formula_sum \"La4 Cd4 B20 O39 V1\"\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 0.1739 0.5253 0.9073 1.0000\n B B3 1.0000 0.6739 0.4747 0.5927 1.0000\n B B4 1.0000 0.8261 0.4747 0.0927 1.0000\n B B5 1.0000 0.3261 0.5253 0.4073 1.0000\n B B6 1.0000 0.8952 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 V V1 1.0000 0.0555 0.1232 0.6125 1.0000\n O O10 1.0000 0.2871 0.1962 0.7754 1.0000\n O O11 1.0000 0.7871 0.8038 0.7246 1.0000\n O O12 1.0000 0.5348 0.7079 0.1253 1.0000\n O O13 1.0000 0.0348 0.2921 0.3747 1.0000\n O O14 1.0000 0.4652 0.2921 0.8747 1.0000\n O O15 1.0000 0.9652 0.7079 0.6253 1.0000\n O O16 1.0000 0.4248 0.6876 0.3043 1.0000\n O O17 1.0000 0.9248 0.3124 0.1957 1.0000\n O O18 1.0000 0.5752 0.3124 0.6957 1.0000\n O O19 1.0000 0.0752 0.6876 0.8043 1.0000\n O O20 1.0000 0.6403 0.4517 0.3571 1.0000\n O O21 1.0000 0.1403 0.5483 0.1429 1.0000\n O O22 1.0000 0.3597 0.5483 0.6429 1.0000\n O O23 1.0000 0.8597 0.4517 0.8571 1.0000\n O O24 1.0000 0.4681 0.2232 0.3612 1.0000\n O O25 1.0000 0.9681 0.7768 0.1388 1.0000\n O O26 1.0000 0.5319 0.7768 0.6388 1.0000\n O O27 1.0000 0.0319 0.2232 0.8612 1.0000\n O O28 1.0000 0.3906 0.9052 0.4242 1.0000\n O O29 1.0000 0.8906 0.0948 0.0758 1.0000\n O O30 1.0000 0.6094 0.0948 0.5758 1.0000\n O O31 1.0000 0.1196 0.3287 0.9857 1.0000\n O O32 1.0000 0.2322 0.0238 0.5199 1.0000\n O O33 1.0000 0.7322 0.9762 0.9801 1.0000\n O O34 1.0000 0.7678 0.9762 0.4801 1.0000\n O O35 1.0000 0.2678 0.0238 0.0199 1.0000\n O O36 1.0000 0.3804 0.3287 0.4857 1.0000\n O O37 1.0000 0.8804 0.6713 0.0143 1.0000\n O O38 1.0000 0.6196 0.6713 0.5143 1.0000\n O O39 1.0000 0.1094 0.9052 0.9242 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8120f950-4490-4e26-beda-a720918c3fb6", "mp_id": "mp-14556", "action_prompt": "Change the atom at index 63 into Cl in the cif file. The indices of atoms are started from 0.", "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 Sm4Cd4B20O35ClO4\n_chemical_formula_sum \"Sm4 Cd4 B20 O39 Cl1\"\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 0.2342 0.0227 0.5271 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 Cl Cl1 1.0000 0.2658 0.0227 0.0271 1.0000\n O O36 1.0000 0.3829 0.3324 0.4879 1.0000\n O O37 1.0000 0.8829 0.6676 0.0121 1.0000\n O O38 1.0000 0.6171 0.6676 0.5121 1.0000\n O O39 1.0000 0.1161 0.8970 0.9270 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5ef0f4f7-9bbb-47e6-9f3b-232c08935be9", "mp_id": "mp-1516666", "action_prompt": "Change the atom at index 15 into In in the cif file. The indices of atoms are started from 0.", "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 Ba2Dy2Nb2Sn2O7InO4\n_chemical_formula_sum \"Ba2 Dy2 Nb2 Sn2 O11 In1\"\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 0.5000 0.0000 0.5000 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 In In1 1.0000 0.8035 0.7763 0.4565 1.0000\n O O8 1.0000 0.4081 0.0034 0.2360 1.0000\n O O9 1.0000 0.0537 0.4711 0.2644 1.0000\n O O10 1.0000 0.5919 0.9966 0.7640 1.0000\n O O11 1.0000 0.9463 0.5289 0.7356 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "84543797-eaa6-4bc7-b1d9-ca2b8197a101", "mp_id": "mp-1517169", "action_prompt": "Change the atom at index 7 into P in the cif file. The indices of atoms are started from 0.", "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 SrCaDyFeO3PO2\n_chemical_formula_sum \"Sr1 Ca1 Dy1 Fe1 O5 P1\"\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 0.7312 0.2688 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 P P1 1.0000 0.2688 0.7312 0.2688 1.0000\n O O4 1.0000 0.7312 0.7312 0.2688 1.0000\n O O5 1.0000 0.2688 0.2688 0.7312 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "45afc0c7-9417-4dd8-af7c-b5664270c9b5", "mp_id": "mp-1517627", "action_prompt": "Change the atom at index 9 into Ni in the cif file. The indices of atoms are started from 0.", "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 KSrNbBiO5Ni\n_chemical_formula_sum \"K1 Sr1 Nb1 Bi1 O5 Ni1\"\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 0.2629 0.7371 0.2629 1.0000\n O O5 1.0000 0.7371 0.7371 0.2629 1.0000\n Ni Ni1 1.0000 0.2629 0.2629 0.7371 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8bc27e19-938f-46b6-8bfd-cdc228c2f941", "mp_id": "mp-1518007", "action_prompt": "Change the atom at index 20 into Sb in the cif file. The indices of atoms are started from 0.", "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 Ba4Ca4Eu4Nb4O4SbO19\n_chemical_formula_sum \"Ba4 Ca4 Eu4 Nb4 O23 Sb1\"\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 Sb Sb1 1.0000 0.2954 0.0224 0.1996 1.0000\n O O5 1.0000 0.2954 0.9776 0.8004 1.0000\n O O6 1.0000 0.7046 0.9776 0.1996 1.0000\n O O7 1.0000 0.7046 0.0224 0.8004 1.0000\n O O8 1.0000 0.2041 0.3072 0.0155 1.0000\n O O9 1.0000 0.7959 0.3072 0.9845 1.0000\n O O10 1.0000 0.2041 0.6928 0.9845 1.0000\n O O11 1.0000 0.7959 0.6928 0.0155 1.0000\n O O12 1.0000 0.4809 0.3059 0.2048 1.0000\n O O13 1.0000 0.5191 0.6941 0.2048 1.0000\n O O14 1.0000 0.5191 0.3059 0.7952 1.0000\n O O15 1.0000 0.4809 0.6941 0.7952 1.0000\n O O16 1.0000 0.2030 0.4852 0.3023 1.0000\n O O17 1.0000 0.2030 0.5148 0.6977 1.0000\n O O18 1.0000 0.7970 0.5148 0.3023 1.0000\n O O19 1.0000 0.7970 0.4852 0.6977 1.0000\n O O20 1.0000 0.2811 0.2216 0.4800 1.0000\n O O21 1.0000 0.7189 0.2216 0.5200 1.0000\n O O22 1.0000 0.2811 0.7784 0.5200 1.0000\n O O23 1.0000 0.7189 0.7784 0.4800 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2d8a8634-56e3-4c41-b23b-a1a4632e5cd6", "mp_id": "mp-1518014", "action_prompt": "Change the atom at index 0 into Tm in the cif file. The indices of atoms are started from 0.", "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 TmSrLa2Eu2Sb2O12\n_chemical_formula_sum \"Tm1 Sr1 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 Tm Tm1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sr Sr1 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 0.0000 0.0000 0.2683 1.0000\n O O2 1.0000 0.5000 0.5000 0.2317 1.0000\n O O3 1.0000 0.0000 0.0000 0.7317 1.0000\n O O4 1.0000 0.5000 0.5000 0.7683 1.0000\n O O5 1.0000 0.3437 0.2016 0.9983 1.0000\n O O6 1.0000 0.6563 0.7984 0.9983 1.0000\n O O7 1.0000 0.7984 0.3437 0.0017 1.0000\n O O8 1.0000 0.2016 0.6563 0.0017 1.0000\n O O9 1.0000 0.8437 0.2984 0.4983 1.0000\n O O10 1.0000 0.1563 0.7016 0.4983 1.0000\n O O11 1.0000 0.2984 0.1563 0.5017 1.0000\n O O12 1.0000 0.7016 0.8437 0.5017 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3639b706-43b8-43b8-acd5-afdce0c6f40b", "mp_id": "mp-1518246", "action_prompt": "Change the atom at index 8 into Ac in the cif file. The indices of atoms are started from 0.", "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 SrCaTbGeO4AcO\n_chemical_formula_sum \"Sr1 Ca1 Tb1 Ge1 O5 Ac1\"\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 0.2309 0.7691 1.0000\n O O4 1.0000 0.2309 0.7691 0.2309 1.0000\n Ac Ac1 1.0000 0.7691 0.7691 0.2309 1.0000\n O O5 1.0000 0.2309 0.2309 0.7691 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0ec698a0-23d7-4461-a610-17fa7c3e4b70", "mp_id": "mp-1518458", "action_prompt": "Change the atom at index 7 into Pr in the cif file. The indices of atoms are started from 0.", "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 BaSrCeNiO3PrO2\n_chemical_formula_sum \"Ba1 Sr1 Ce1 Ni1 O5 Pr1\"\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 Pr Pr1 1.0000 0.2679 0.7321 0.2679 1.0000\n O O4 1.0000 0.7321 0.7321 0.2679 1.0000\n O O5 1.0000 0.2679 0.2679 0.7321 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0fcbfb44-7f71-47ef-bff3-d6b1f72cca32", "mp_id": "mp-1518757", "action_prompt": "Change the atom at index 8 into Yb in the cif file. The indices of atoms are started from 0.", "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 EuZr2SnO4YbO\n_chemical_formula_sum \"Eu1 Zr2 Sn1 O5 Yb1\"\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 0.0000 0.0000 0.5000 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 Yb Yb1 1.0000 0.0000 0.8135 0.8135 1.0000\n O O5 1.0000 0.0000 0.1865 0.1865 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "19b52b75-c47c-4474-86f4-a45ed8980937", "mp_id": "mp-1519002", "action_prompt": "Change the atom at index 7 into Es in the cif file. The indices of atoms are started from 0.", "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 CaEuZrNbO3EsO2\n_chemical_formula_sum \"Ca1 Eu1 Zr1 Nb1 O5 Es1\"\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7540 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 Es Es1 1.0000 0.2460 0.7540 0.2460 1.0000\n O O4 1.0000 0.7540 0.7540 0.2460 1.0000\n O O5 1.0000 0.2460 0.2460 0.7540 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "00d02e14-7d0f-41ee-b6ce-3fdeda467963", "mp_id": "mp-1519698", "action_prompt": "Change the atom at index 2 into Gd in the cif file. The indices of atoms are started from 0.", "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 K2GdKEu4Dy4Bi4O24\n_chemical_formula_sum \"K3 Gd1 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 Gd Gd1 1.0000 0.5000 0.0000 0.0000 1.0000\n K K3 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 0.7035 0.7890 0.5076 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5d4302e0-49e7-4a80-bb38-d7930bd0cc58", "mp_id": "mp-1519736", "action_prompt": "Change the atom at index 5 into Lv in the cif file. The indices of atoms are started from 0.", "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 SrCaYNbOLvO4\n_chemical_formula_sum \"Sr1 Ca1 Y1 Nb1 O5 Lv1\"\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 Lv Lv1 1.0000 0.2379 0.7621 0.7621 1.0000\n O O2 1.0000 0.7621 0.2379 0.7621 1.0000\n O O3 1.0000 0.2379 0.7621 0.2379 1.0000\n O O4 1.0000 0.7621 0.7621 0.2379 1.0000\n O O5 1.0000 0.2379 0.2379 0.7621 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ee4b6690-f400-41db-a666-65ec9563a244", "mp_id": "mp-1519860", "action_prompt": "Change the atom at index 11 into Sr in the cif file. The indices of atoms are started from 0.", "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 KInGe4O5SrO6\n_chemical_formula_sum \"K1 In1 Ge4 O11 Sr1\"\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 Sr Sr1 1.0000 0.7108 0.2892 0.2371 1.0000\n O O6 1.0000 0.7108 0.2892 0.7629 1.0000\n O O7 1.0000 0.2960 0.7040 0.6942 1.0000\n O O8 1.0000 0.4746 0.9579 0.0000 1.0000\n O O9 1.0000 0.5212 0.0682 0.5000 1.0000\n O O10 1.0000 0.0421 0.5254 0.0000 1.0000\n O O11 1.0000 0.9318 0.4788 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5ea8b5ae-f0bd-469b-a95f-b3fc0ed05d9c", "mp_id": "mp-1519983", "action_prompt": "Change the atom at index 6 into Fl in the cif file. The indices of atoms are started from 0.", "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 Eu2YNbO2FlO3\n_chemical_formula_sum \"Eu2 Y1 Nb1 O5 Fl1\"\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 Fl Fl1 1.0000 0.7619 0.2381 0.7619 1.0000\n O O3 1.0000 0.2381 0.7619 0.2381 1.0000\n O O4 1.0000 0.7619 0.7619 0.2381 1.0000\n O O5 1.0000 0.2381 0.2381 0.7619 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ccccc2b4-c174-4303-a8e3-4d4abeac3a43", "mp_id": "mp-1519998", "action_prompt": "Change the atom at index 1 into Db in the cif file. The indices of atoms are started from 0.", "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 KDbMnNbO6\n_chemical_formula_sum \"K1 Db1 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 0.7500 0.7500 0.7500 1.0000\n Db Db1 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": "ChangeAtomAction", "problem_id": "c310e1b9-4a28-491d-a9c0-12ad3d10359d", "mp_id": "mp-1520500", "action_prompt": "Change the atom at index 2 into Y in the cif file. The indices of atoms are started from 0.", "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 Sr2YSr5Ce4Hf4O24\n_chemical_formula_sum \"Sr7 Y1 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 Y Y1 1.0000 0.0000 0.0000 0.5000 1.0000\n Sr Sr3 1.0000 0.0000 0.5000 0.0000 1.0000\n Sr Sr4 1.0000 0.5000 0.0000 0.0000 1.0000\n Sr Sr5 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr6 1.0000 0.5000 0.0000 0.5000 1.0000\n Sr Sr7 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 0.2931 0.4911 0.2144 1.0000\n O O6 1.0000 0.7069 0.5089 0.2144 1.0000\n O O7 1.0000 0.2931 0.5089 0.7856 1.0000\n O O8 1.0000 0.7069 0.4911 0.7856 1.0000\n O O9 1.0000 0.4911 0.2144 0.2931 1.0000\n O O10 1.0000 0.5089 0.2144 0.7069 1.0000\n O O11 1.0000 0.5089 0.7856 0.2931 1.0000\n O O12 1.0000 0.4911 0.7856 0.7069 1.0000\n O O13 1.0000 0.2856 0.2069 0.0089 1.0000\n O O14 1.0000 0.2856 0.7931 0.9911 1.0000\n O O15 1.0000 0.7144 0.2069 0.9911 1.0000\n O O16 1.0000 0.7144 0.7931 0.0089 1.0000\n O O17 1.0000 0.2069 0.0089 0.2856 1.0000\n O O18 1.0000 0.7931 0.9911 0.2856 1.0000\n O O19 1.0000 0.2069 0.9911 0.7144 1.0000\n O O20 1.0000 0.7931 0.0089 0.7144 1.0000\n O O21 1.0000 0.0089 0.2856 0.2069 1.0000\n O O22 1.0000 0.9911 0.2856 0.7931 1.0000\n O O23 1.0000 0.9911 0.7144 0.2069 1.0000\n O O24 1.0000 0.0089 0.7144 0.7931 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7370133b-1c7f-4441-9bbd-e0221593b46c", "mp_id": "mp-1521011", "action_prompt": "Change the atom at index 3 into Ga in the cif file. The indices of atoms are started from 0.", "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 NaCaYGaO6\n_chemical_formula_sum \"Na1 Ca1 Y1 Ga1 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 Ga Ga1 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 0.2337 0.2337 0.7663 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0830b4ea-a877-4518-965e-ef77eb3c449e", "mp_id": "mp-1521056", "action_prompt": "Change the atom at index 9 into Zn in the cif file. The indices of atoms are started from 0.", "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 Sr2SmSbO5Zn\n_chemical_formula_sum \"Sr2 Sm1 Sb1 O5 Zn1\"\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 0.7500 0.7500 0.7500 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 Zn Zn1 1.0000 0.2346 0.2346 0.7654 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "388c724b-6b51-4997-8487-d407a09ea949", "mp_id": "mp-1521082", "action_prompt": "Change the atom at index 8 into Ge in the cif file. The indices of atoms are started from 0.", "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 Ba2PrSeO4GeO\n_chemical_formula_sum \"Ba2 Pr1 Se1 O5 Ge1\"\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 0.7289 0.2711 0.7289 1.0000\n O O4 1.0000 0.2711 0.7289 0.2711 1.0000\n Ge Ge1 1.0000 0.7289 0.7289 0.2711 1.0000\n O O5 1.0000 0.2711 0.2711 0.7289 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "10c932c1-a866-4ba9-be0d-746bf84d6612", "mp_id": "mp-1521221", "action_prompt": "Change the atom at index 5 into Dy in the cif file. The indices of atoms are started from 0.", "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 BaSrPrZrODyO4\n_chemical_formula_sum \"Ba1 Sr1 Pr1 Zr1 O5 Dy1\"\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 Dy Dy1 1.0000 0.2624 0.7376 0.7376 1.0000\n O O2 1.0000 0.7376 0.2624 0.7376 1.0000\n O O3 1.0000 0.2624 0.7376 0.2624 1.0000\n O O4 1.0000 0.7376 0.7376 0.2624 1.0000\n O O5 1.0000 0.2624 0.2624 0.7376 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "002b1faa-987a-4778-8b9d-4dc9b77d9c64", "mp_id": "mp-1521309", "action_prompt": "Change the atom at index 1 into Po in the cif file. The indices of atoms are started from 0.", "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 SrPoSmVO6\n_chemical_formula_sum \"Sr1 Po1 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 Po Po1 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 0.2717 0.7283 0.7283 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": "ChangeAtomAction", "problem_id": "9ea99d17-6b13-4f47-a378-3960fcc9e480", "mp_id": "mp-1521702", "action_prompt": "Change the atom at index 10 into Au in the cif file. The indices of atoms are started from 0.", "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 KEuGe4O4AuO7\n_chemical_formula_sum \"K1 Eu1 Ge4 O11 Au1\"\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 Au Au1 1.0000 0.7141 0.7141 0.7613 1.0000\n O O5 1.0000 0.2706 0.2706 0.7778 1.0000\n O O6 1.0000 0.2706 0.2706 0.2222 1.0000\n O O7 1.0000 0.7141 0.7141 0.2387 1.0000\n O O8 1.0000 0.5154 0.9828 0.0000 1.0000\n O O9 1.0000 0.4914 0.0240 0.5000 1.0000\n O O10 1.0000 0.9828 0.5154 0.0000 1.0000\n O O11 1.0000 0.0240 0.4914 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2ce9f2c6-6d63-41ec-812c-210cc83933e6", "mp_id": "mp-1522205", "action_prompt": "Change the atom at index 12 into I in the cif file. The indices of atoms are started from 0.", "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 KSmNi4O6IO5\n_chemical_formula_sum \"K1 Sm1 Ni4 O11 I1\"\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 0.9969 0.5018 0.7533 1.0000\n O O1 1.0000 0.7381 0.2608 0.7284 1.0000\n O O2 1.0000 0.2608 0.7381 0.7284 1.0000\n O O3 1.0000 0.2608 0.7381 0.2716 1.0000\n O O4 1.0000 0.7381 0.2608 0.2716 1.0000\n O O5 1.0000 0.7242 0.7242 0.7153 1.0000\n O O6 1.0000 0.2726 0.2726 0.7454 1.0000\n I I1 1.0000 0.2726 0.2726 0.2546 1.0000\n O O7 1.0000 0.7242 0.7242 0.2847 1.0000\n O O8 1.0000 0.5175 0.9862 0.0000 1.0000\n O O9 1.0000 0.4856 0.0270 0.5000 1.0000\n O O10 1.0000 0.9862 0.5175 0.0000 1.0000\n O O11 1.0000 0.0270 0.4856 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3ebe1b61-22a1-4238-b506-7fa083579db5", "mp_id": "mp-1522629", "action_prompt": "Change the atom at index 15 into Zn in the cif file. The indices of atoms are started from 0.", "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 K2Gd2Fe4O7ZnO4\n_chemical_formula_sum \"K2 Gd2 Fe4 O11 Zn1\"\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 0.4986 0.2444 0.2481 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 Zn Zn1 1.0000 0.2968 0.5492 0.7966 1.0000\n O O8 1.0000 0.7968 0.4508 0.2966 1.0000\n O O9 1.0000 0.2968 0.5492 0.2034 1.0000\n O O10 1.0000 0.2354 0.0208 0.7704 1.0000\n O O11 1.0000 0.7354 0.9792 0.7296 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3bb4e34b-078a-4d4f-b86c-c1062e3bca2f", "mp_id": "mp-1522792", "action_prompt": "Change the atom at index 5 into W in the cif file. The indices of atoms are started from 0.", "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 BaNaSrMnOWO4\n_chemical_formula_sum \"Ba1 Na1 Sr1 Mn1 O5 W1\"\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 W W1 1.0000 0.2289 0.7711 0.7711 1.0000\n O O2 1.0000 0.7711 0.2289 0.7711 1.0000\n O O3 1.0000 0.2289 0.7711 0.2289 1.0000\n O O4 1.0000 0.7711 0.7711 0.2289 1.0000\n O O5 1.0000 0.2289 0.2289 0.7711 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "74096e16-82b2-4f9f-9c43-0bcc5604dfcc", "mp_id": "mp-1523004", "action_prompt": "Change the atom at index 0 into Pa in the cif file. The indices of atoms are started from 0.", "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 PaSrTbSeO6\n_chemical_formula_sum \"Pa1 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 Pa Pa1 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 0.2257 0.2257 0.7743 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c3afb6bd-c759-4189-8b3c-0b602d8db838", "mp_id": "mp-1523044", "action_prompt": "Change the atom at index 9 into Xe in the cif file. The indices of atoms are started from 0.", "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 SrCePrCoO5Xe\n_chemical_formula_sum \"Sr1 Ce1 Pr1 Co1 O5 Xe1\"\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 0.7325 0.7325 0.2675 1.0000\n Xe Xe1 1.0000 0.2675 0.2675 0.7325 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "abef20f0-f229-47f4-8166-c9d842e1b8f0", "mp_id": "mp-1523067", "action_prompt": "Change the atom at index 0 into Nb in the cif file. The indices of atoms are started from 0.", "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 NbHfCrSnO6\n_chemical_formula_sum \"Nb1 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 Nb Nb1 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 0.0000 0.0000 0.0000 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": "ChangeAtomAction", "problem_id": "ab84d1eb-70bf-41cf-a77a-ccd0b51c5071", "mp_id": "mp-1523239", "action_prompt": "Change the atom at index 4 into Rn in the cif file. The indices of atoms are started from 0.", "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 KEuNb2RnNbO12\n_chemical_formula_sum \"K1 Eu1 Nb3 Rn1 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 0.4888 0.0043 0.2484 1.0000\n Nb Nb2 1.0000 0.4888 0.0043 0.7516 1.0000\n Rn Rn1 1.0000 0.9957 0.5112 0.7516 1.0000\n Nb Nb3 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": "ChangeAtomAction", "problem_id": "4eef4ae6-2561-4b54-943f-6fa23d32b787", "mp_id": "mp-15896", "action_prompt": "Change the atom at index 3 into Np in the cif file. The indices of atoms are started from 0.", "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 Cu3NpSi2Se6\n_chemical_formula_sum \"Cu3 Np1 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 Np Np1 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 0.1449 0.0306 0.1571 1.0000\n Se Se6 1.0000 0.6449 0.1877 0.8429 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "13417332-8e62-465a-a348-387a0719729d", "mp_id": "mp-1643677", "action_prompt": "Change the atom at index 27 into Be in the cif file. The indices of atoms are started from 0.", "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 Mn10Si8O9BeO18\n_chemical_formula_sum \"Mn10 Si8 O27 Be1\"\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 Be Be1 1.0000 0.0883 0.9207 0.6211 1.0000\n O O10 1.0000 0.4118 0.5793 0.8790 1.0000\n O O11 1.0000 0.8882 0.0971 0.3985 1.0000\n O O12 1.0000 0.7636 0.5818 0.8058 1.0000\n O O13 1.0000 0.2468 0.0826 0.3191 1.0000\n O O14 1.0000 0.2532 0.4175 0.1809 1.0000\n O O15 1.0000 0.7369 0.9181 0.6947 1.0000\n O O16 1.0000 0.5864 0.6084 0.3609 1.0000\n O O17 1.0000 0.0751 0.1232 0.8794 1.0000\n O O18 1.0000 0.4236 0.3787 0.6204 1.0000\n O O19 1.0000 0.9133 0.8904 0.1392 1.0000\n O O20 1.0000 0.8939 0.5197 0.1430 1.0000\n O O21 1.0000 0.3857 0.0071 0.6676 1.0000\n O O22 1.0000 0.1143 0.4925 0.8326 1.0000\n O O23 1.0000 0.6058 0.9815 0.3570 1.0000\n O O24 1.0000 0.0168 0.1785 0.1622 1.0000\n O O25 1.0000 0.5354 0.6571 0.6393 1.0000\n O O26 1.0000 0.9664 0.8406 0.8603 1.0000\n O O27 1.0000 0.4841 0.3221 0.3375 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7e308df6-8cb8-4675-8be0-1cbd7f44bca7", "mp_id": "mp-1645697", "action_prompt": "Change the atom at index 39 into Pu in the cif file. The indices of atoms are started from 0.", "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 Li8Ti2Co10O19PuO4\n_chemical_formula_sum \"Li8 Ti2 Co10 O23 Pu1\"\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 0.4912 0.2499 0.5028 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 Pu Pu1 1.0000 0.1353 0.6939 0.5063 1.0000\n O O20 1.0000 0.8624 0.3014 0.5217 1.0000\n O O21 1.0000 0.8763 0.8016 0.5294 1.0000\n O O22 1.0000 0.5055 0.3018 0.8761 1.0000\n O O23 1.0000 0.4943 0.8041 0.8576 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ddc835aa-4aa3-48c3-8747-5a4419ce729c", "mp_id": "mp-1661789", "action_prompt": "Change the atom at index 7 into Tb in the cif file. The indices of atoms are started from 0.", "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 Li4Mn3TbC4O16\n_chemical_formula_sum \"Li4 Mn3 Tb1 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 Tb Tb1 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 0.7522 0.3680 0.0251 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e92d4a4a-e0d7-43ed-9d3b-59a583812859", "mp_id": "mp-1661936", "action_prompt": "Change the atom at index 18 into Og in the cif file. The indices of atoms are started from 0.", "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 Mg4V6O8OgO7\n_chemical_formula_sum \"Mg4 V6 O15 Og1\"\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 Og Og1 1.0000 0.3265 0.1484 0.1456 1.0000\n O O9 1.0000 0.1780 0.8514 0.6459 1.0000\n O O10 1.0000 0.5056 0.4684 0.8650 1.0000\n O O11 1.0000 0.0372 0.5317 0.3648 1.0000\n O O12 1.0000 0.4944 0.9628 0.3648 1.0000\n O O13 1.0000 0.5316 0.0372 0.8650 1.0000\n O O14 1.0000 0.9628 0.4944 0.8650 1.0000\n O O15 1.0000 0.4683 0.5056 0.3648 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b1c973c7-88b8-41aa-ac83-da3287548ad3", "mp_id": "mp-1662795", "action_prompt": "Change the atom at index 46 into Se in the cif file. The indices of atoms are started from 0.", "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 Li8Ti4Fe6Sb6O22SeO9\n_chemical_formula_sum \"Li8 Ti4 Fe6 Sb6 O31 Se1\"\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 0.4829 0.5035 0.9826 1.0000\n Li Li5 1.0000 0.0020 0.0020 0.5045 1.0000\n Li Li6 1.0000 0.5049 0.5032 0.5016 1.0000\n Li Li7 1.0000 0.4762 0.8386 0.4010 1.0000\n Li Li8 1.0000 0.9815 0.3311 0.4028 1.0000\n Ti Ti1 1.0000 0.5212 0.1548 0.4997 1.0000\n Ti Ti2 1.0000 0.0215 0.6544 0.5028 1.0000\n Ti Ti3 1.0000 0.5542 0.8179 0.9676 1.0000\n Ti Ti4 1.0000 0.0418 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 Se Se1 1.0000 0.4688 0.0205 0.3447 1.0000\n O O23 1.0000 0.9727 0.5305 0.3428 1.0000\n O O24 1.0000 0.4994 0.9736 0.8505 1.0000\n O O25 1.0000 0.9937 0.4781 0.8392 1.0000\n O O26 1.0000 0.2907 0.7616 0.8498 1.0000\n O O27 1.0000 0.7809 0.2635 0.8492 1.0000\n O O28 1.0000 0.7566 0.9155 0.0930 1.0000\n O O29 1.0000 0.2162 0.4374 0.0737 1.0000\n O O30 1.0000 0.5119 0.6726 0.0893 1.0000\n O O31 1.0000 0.0084 0.1709 0.0993 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2a7ecae9-30e6-4a24-9792-920f5f6905c5", "mp_id": "mp-1666930", "action_prompt": "Change the atom at index 9 into Zn in the cif file. The indices of atoms are started from 0.", "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 Li9ZnCr4Co6O20\n_chemical_formula_sum \"Li9 Zn1 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 0.4907 0.5885 0.3923 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 Zn Zn1 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": "ChangeAtomAction", "problem_id": "14666737-8273-4a2b-befd-ec3ae8e8a8d4", "mp_id": "mp-17024", "action_prompt": "Change the atom at index 5 into Li in the cif file. The indices of atoms are started from 0.", "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 Ba5LiBa2Nb4N12\n_chemical_formula_sum \"Ba7 Li1 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 Li Li1 1.0000 0.6444 0.8715 0.9230 1.0000\n Ba Ba6 1.0000 0.8715 0.6444 0.4230 1.0000\n Ba Ba7 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 0.9948 0.0052 0.7500 1.0000\n N N6 1.0000 0.0052 0.9948 0.2500 1.0000\n N N7 1.0000 0.4343 0.5657 0.7500 1.0000\n N N8 1.0000 0.5287 0.8439 0.1290 1.0000\n N N9 1.0000 0.8439 0.5287 0.6290 1.0000\n N N10 1.0000 0.4713 0.1561 0.8710 1.0000\n N N11 1.0000 0.1561 0.4713 0.3710 1.0000\n N N12 1.0000 0.5657 0.4343 0.2500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "144d4c31-d6ac-4bd3-b796-c33eb8890c51", "mp_id": "mp-17282", "action_prompt": "Change the atom at index 24 into Br in the cif file. The indices of atoms are started from 0.", "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 Sr4Th8Se12BrSe7\n_chemical_formula_sum \"Sr4 Th8 Se19 Br1\"\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 0.9571 0.2218 0.0017 1.0000\n Se Se9 1.0000 0.1973 0.7644 0.7167 1.0000\n Se Se10 1.0000 0.6973 0.2356 0.7833 1.0000\n Se Se11 1.0000 0.8027 0.2356 0.2833 1.0000\n Se Se12 1.0000 0.6604 0.9575 0.1014 1.0000\n Br Br1 1.0000 0.8284 0.5409 0.5892 1.0000\n Se Se13 1.0000 0.3284 0.4591 0.9108 1.0000\n Se Se14 1.0000 0.1716 0.4591 0.4108 1.0000\n Se Se15 1.0000 0.6716 0.5409 0.0892 1.0000\n Se Se16 1.0000 0.3027 0.7644 0.2167 1.0000\n Se Se17 1.0000 0.3396 0.0425 0.8986 1.0000\n Se Se18 1.0000 0.1604 0.0425 0.3986 1.0000\n Se Se19 1.0000 0.3283 0.2250 0.1851 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5e1fe59b-a97c-4e2f-be12-b98a3b1518eb", "mp_id": "mp-17344", "action_prompt": "Change the atom at index 19 into Br in the cif file. The indices of atoms are started from 0.", "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 Rb2Er4Cu6S7BrS2\n_chemical_formula_sum \"Rb2 Er4 Cu6 S9 Br1\"\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 0.9160 0.0840 0.4634 1.0000\n Cu Cu4 1.0000 0.8453 0.1547 0.7500 1.0000\n Cu Cu5 1.0000 0.1547 0.8453 0.2500 1.0000\n Cu Cu6 1.0000 0.0840 0.9160 0.5366 1.0000\n S S1 1.0000 0.6683 0.3317 0.5694 1.0000\n S S2 1.0000 0.3317 0.6683 0.4306 1.0000\n S S3 1.0000 0.3317 0.6683 0.0694 1.0000\n S S4 1.0000 0.6683 0.3317 0.9306 1.0000\n S S5 1.0000 0.7382 0.2618 0.2500 1.0000\n S S6 1.0000 0.2618 0.7382 0.7500 1.0000\n S S7 1.0000 0.0619 0.9381 0.1133 1.0000\n Br Br1 1.0000 0.0619 0.9381 0.3867 1.0000\n S S8 1.0000 0.9381 0.0619 0.8867 1.0000\n S S9 1.0000 0.9381 0.0619 0.6133 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "54a223e9-7822-417b-9808-da3b8a432bdc", "mp_id": "mp-17676", "action_prompt": "Change the atom at index 7 into Er in the cif file. The indices of atoms are started from 0.", "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 Sr7ErSn4S12F8\n_chemical_formula_sum \"Sr7 Er1 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 Er Er1 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 0.0009 0.7523 0.0002 1.0000\n F F3 1.0000 0.9991 0.2477 0.5002 1.0000\n F F4 1.0000 0.4991 0.2523 0.9998 1.0000\n F F5 1.0000 0.4991 0.2523 0.5002 1.0000\n F F6 1.0000 0.9991 0.2477 0.9998 1.0000\n F F7 1.0000 0.0009 0.7523 0.4998 1.0000\n F F8 1.0000 0.5009 0.7477 0.0002 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0c1a3974-6df3-4c16-b537-4d22ad66c580", "mp_id": "mp-17770", "action_prompt": "Change the atom at index 1 into Eu in the cif file. The indices of atoms are started from 0.", "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 CsEuPr2P8O24\n_chemical_formula_sum \"Cs1 Eu1 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 Eu Eu1 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 0.0746 0.0896 0.8269 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": "ChangeAtomAction", "problem_id": "db6c2d61-04ac-4c72-b3dc-3c83a3d0806b", "mp_id": "mp-17838", "action_prompt": "Change the atom at index 10 into B in the cif file. The indices of atoms are started from 0.", "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 K2Tb6F2BF17\n_chemical_formula_sum \"K2 Tb6 F19 B1\"\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 B B1 1.0000 0.1122 0.1121 0.6636 1.0000\n F F3 1.0000 0.1122 0.6636 0.1121 1.0000\n F F4 1.0000 0.8878 0.8879 0.3364 1.0000\n F F5 1.0000 0.8878 0.3364 0.8879 1.0000\n F F6 1.0000 0.3366 0.8878 0.8878 1.0000\n F F7 1.0000 0.1122 0.1121 0.1121 1.0000\n F F8 1.0000 0.5000 0.1678 0.5000 1.0000\n F F9 1.0000 0.1680 0.4999 0.4999 1.0000\n F F10 1.0000 0.5000 0.1678 0.8321 1.0000\n F F11 1.0000 0.8320 0.5001 0.1679 1.0000\n F F12 1.0000 0.1680 0.4999 0.8321 1.0000\n F F13 1.0000 0.5000 0.5000 0.1679 1.0000\n F F14 1.0000 0.8320 0.1679 0.5001 1.0000\n F F15 1.0000 0.5000 0.8322 0.1679 1.0000\n F F16 1.0000 0.5000 0.5000 0.8321 1.0000\n F F17 1.0000 0.1680 0.8321 0.4999 1.0000\n F F18 1.0000 0.8320 0.5001 0.5001 1.0000\n F F19 1.0000 0.5000 0.8322 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "687f2cba-fae9-4006-9e1a-b6f5a5a49899", "mp_id": "mp-17861", "action_prompt": "Change the atom at index 8 into Tl in the cif file. The indices of atoms are started from 0.", "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 Tm8TlTm15Sb8\n_chemical_formula_sum \"Tm23 Tl1 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 Tl Tl1 1.0000 0.9628 0.3952 0.2812 1.0000\n Tm Tm9 1.0000 0.4628 0.7188 0.8952 1.0000\n Tm Tm10 1.0000 0.4628 0.7812 0.6048 1.0000\n Tm Tm11 1.0000 0.9628 0.1048 0.2188 1.0000\n Tm Tm12 1.0000 0.0372 0.6048 0.7188 1.0000\n Tm Tm13 1.0000 0.5372 0.2812 0.1048 1.0000\n Tm Tm14 1.0000 0.5372 0.2188 0.3952 1.0000\n Tm Tm15 1.0000 0.0372 0.8952 0.7812 1.0000\n Tm Tm16 1.0000 0.7876 0.1668 0.8587 1.0000\n Tm Tm17 1.0000 0.2876 0.1413 0.6668 1.0000\n Tm Tm18 1.0000 0.2876 0.3587 0.8332 1.0000\n Tm Tm19 1.0000 0.7876 0.3332 0.6413 1.0000\n Tm Tm20 1.0000 0.2124 0.8332 0.1413 1.0000\n Tm Tm21 1.0000 0.7124 0.8587 0.3332 1.0000\n Tm Tm22 1.0000 0.7124 0.6413 0.1668 1.0000\n Tm Tm23 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 0.0407 0.2071 0.4494 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": "ChangeAtomAction", "problem_id": "827d2a05-6241-440b-9a27-c3376381f0ad", "mp_id": "mp-18469", "action_prompt": "Change the atom at index 28 into B in the cif file. The indices of atoms are started from 0.", "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 Sr4Mg4P8O12BO15\n_chemical_formula_sum \"Sr4 Mg4 P8 O27 B1\"\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 0.2016 0.8326 0.9790 1.0000\n P P3 1.0000 0.5345 0.0758 0.1698 1.0000\n P P4 1.0000 0.0345 0.9242 0.3302 1.0000\n P P5 1.0000 0.7984 0.1674 0.0210 1.0000\n P P6 1.0000 0.2984 0.8326 0.4790 1.0000\n P P7 1.0000 0.7016 0.1674 0.5210 1.0000\n P P8 1.0000 0.4655 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 B B1 1.0000 0.3846 0.1895 0.7623 1.0000\n O O13 1.0000 0.8846 0.8105 0.7377 1.0000\n O O14 1.0000 0.6154 0.8105 0.2377 1.0000\n O O15 1.0000 0.1154 0.1895 0.2623 1.0000\n O O16 1.0000 0.1143 0.8242 0.4437 1.0000\n O O17 1.0000 0.6143 0.1758 0.0563 1.0000\n O O18 1.0000 0.8857 0.1758 0.5563 1.0000\n O O19 1.0000 0.3857 0.8242 0.9437 1.0000\n O O20 1.0000 0.8595 0.9756 0.3453 1.0000\n O O21 1.0000 0.3595 0.0244 0.1547 1.0000\n O O22 1.0000 0.1405 0.0244 0.6547 1.0000\n O O23 1.0000 0.6405 0.9756 0.8453 1.0000\n O O24 1.0000 0.0612 0.7067 0.2859 1.0000\n O O25 1.0000 0.5612 0.2933 0.2141 1.0000\n O O26 1.0000 0.9388 0.2933 0.7141 1.0000\n O O27 1.0000 0.4388 0.7067 0.7859 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "19d07a70-0b2b-4705-bb2c-191180604aeb", "mp_id": "mp-18525", "action_prompt": "Change the atom at index 28 into W in the cif file. The indices of atoms are started from 0.", "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 Tb4Mn8O16WO3\n_chemical_formula_sum \"Tb4 Mn8 O19 W1\"\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 0.1047 0.7064 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 W W1 1.0000 0.0000 0.1627 0.4444 1.0000\n O O17 1.0000 0.0000 0.8373 0.5556 1.0000\n O O18 1.0000 0.0000 0.6627 0.0556 1.0000\n O O19 1.0000 0.0000 0.3373 0.9444 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "cfcac9bf-8620-4cc4-aaee-4092caf15b1c", "mp_id": "mp-18612", "action_prompt": "Change the atom at index 14 into Hf in the cif file. The indices of atoms are started from 0.", "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 Rb8Mo4S2HfS13\n_chemical_formula_sum \"Rb8 Mo4 S15 Hf1\"\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.4618 0.3320 1.0000\n Rb Rb2 1.0000 0.2500 0.3457 0.1052 1.0000\n Rb Rb3 1.0000 0.7500 0.6543 0.8948 1.0000\n Rb Rb4 1.0000 0.2500 0.8457 0.3948 1.0000\n Rb Rb5 1.0000 0.2500 0.0382 0.8320 1.0000\n Rb Rb6 1.0000 0.7500 0.9618 0.1680 1.0000\n Rb Rb7 1.0000 0.7500 0.1543 0.6052 1.0000\n Rb Rb8 1.0000 0.2500 0.5382 0.6680 1.0000\n Mo Mo1 1.0000 0.7500 0.7456 0.5734 1.0000\n Mo Mo2 1.0000 0.2500 0.2544 0.4266 1.0000\n Mo Mo3 1.0000 0.7500 0.2456 0.9266 1.0000\n Mo Mo4 1.0000 0.2500 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 Hf Hf1 1.0000 0.4997 0.8394 0.6444 1.0000\n S S3 1.0000 0.5003 0.6606 0.1444 1.0000\n S S4 1.0000 0.2500 0.9755 0.1053 1.0000\n S S5 1.0000 0.7500 0.0245 0.8947 1.0000\n S S6 1.0000 0.2500 0.4755 0.3947 1.0000\n S S7 1.0000 0.7500 0.5245 0.6053 1.0000\n S S8 1.0000 0.2500 0.7132 0.9018 1.0000\n S S9 1.0000 0.7500 0.2868 0.0982 1.0000\n S S10 1.0000 0.2500 0.2132 0.5982 1.0000\n S S11 1.0000 0.0003 0.8394 0.6444 1.0000\n S S12 1.0000 0.9997 0.6606 0.1444 1.0000\n S S13 1.0000 0.4997 0.3394 0.8556 1.0000\n S S14 1.0000 0.7500 0.7868 0.4018 1.0000\n S S15 1.0000 0.0003 0.3394 0.8556 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b96fb7b-f131-4624-bf77-e550957da6f1", "mp_id": "mp-18701", "action_prompt": "Change the atom at index 13 into Ds in the cif file. The indices of atoms are started from 0.", "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 Ba6Y2Ru4ODsO16\n_chemical_formula_sum \"Ba6 Y2 Ru4 O17 Ds1\"\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.5946 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.0946 1.0000\n Ba Ba3 1.0000 0.6667 0.3333 0.4054 1.0000\n Ba Ba4 1.0000 0.3333 0.6667 0.9054 1.0000\n Ba Ba5 1.0000 0.0000 0.0000 0.7500 1.0000\n Ba Ba6 1.0000 0.0000 0.0000 0.2500 1.0000\n Y Y1 1.0000 0.0000 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 Ds Ds1 1.0000 0.1762 0.3525 0.0883 1.0000\n O O2 1.0000 0.6475 0.8238 0.0883 1.0000\n O O3 1.0000 0.3525 0.1762 0.5883 1.0000\n O O4 1.0000 0.8238 0.6475 0.9117 1.0000\n O O5 1.0000 0.8238 0.1762 0.5883 1.0000\n O O6 1.0000 0.8238 0.6475 0.5883 1.0000\n O O7 1.0000 0.1762 0.8238 0.4117 1.0000\n O O8 1.0000 0.6475 0.8238 0.4117 1.0000\n O O9 1.0000 0.3525 0.1762 0.9117 1.0000\n O O10 1.0000 0.8238 0.1762 0.9117 1.0000\n O O11 1.0000 0.1762 0.3525 0.4117 1.0000\n O O12 1.0000 0.4901 0.9802 0.2500 1.0000\n O O13 1.0000 0.5099 0.4901 0.7500 1.0000\n O O14 1.0000 0.9802 0.4901 0.7500 1.0000\n O O15 1.0000 0.0198 0.5099 0.2500 1.0000\n O O16 1.0000 0.4901 0.5099 0.2500 1.0000\n O O17 1.0000 0.5099 0.0198 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7b728853-2439-4f50-a93b-37f5db995235", "mp_id": "mp-18713", "action_prompt": "Change the atom at index 8 into Tc in the cif file. The indices of atoms are started from 0.", "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 Ba4Li2Cu2TcCu3O12\n_chemical_formula_sum \"Ba4 Li2 Cu5 Tc1 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 Tc Tc1 1.0000 0.0041 0.6899 0.9959 1.0000\n Cu Cu3 1.0000 0.3101 0.9959 0.6899 1.0000\n Cu Cu4 1.0000 0.6791 0.3209 0.3209 1.0000\n Cu Cu5 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 0.7048 0.1028 0.5152 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": "ChangeAtomAction", "problem_id": "f78e9de6-f830-4aff-91de-c36be994da98", "mp_id": "mp-18817", "action_prompt": "Change the atom at index 4 into In in the cif file. The indices of atoms are started from 0.", "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 Ni2Se2InO7\n_chemical_formula_sum \"Ni2 Se2 In1 O7\"\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 In In1 1.0000 0.2278 0.2752 0.7500 1.0000\n O O1 1.0000 0.7722 0.7248 0.2500 1.0000\n O O2 1.0000 0.2752 0.2278 0.2500 1.0000\n O O3 1.0000 0.7248 0.7722 0.7500 1.0000\n O O4 1.0000 0.2449 0.7551 0.9707 1.0000\n O O5 1.0000 0.7551 0.2449 0.4707 1.0000\n O O6 1.0000 0.2449 0.7551 0.5293 1.0000\n O O7 1.0000 0.7551 0.2449 0.0293 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "65863387-8f28-4c2d-ba2a-8c59bff53078", "mp_id": "mp-18833", "action_prompt": "Change the atom at index 0 into Cf in the cif file. The indices of atoms are started from 0.", "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 CfSr2Cr2O8\n_chemical_formula_sum \"Cf1 Sr2 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 Cf Cf1 1.0000 0.7968 0.7968 0.7968 1.0000\n Sr Sr1 1.0000 0.2032 0.2032 0.2032 1.0000\n Sr Sr2 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 0.7309 0.7309 0.2327 1.0000\n O O6 1.0000 0.3227 0.3227 0.3228 1.0000\n O O7 1.0000 0.7309 0.2327 0.7309 1.0000\n O O8 1.0000 0.6772 0.6772 0.6772 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "925f9544-3ce8-44aa-a39e-57f10e43ae56", "mp_id": "mp-18848", "action_prompt": "Change the atom at index 0 into Se in the cif file. The indices of atoms are started from 0.", "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 SeSrMgWO6\n_chemical_formula_sum \"Se1 Sr1 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 Se Se1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 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 0.0000 0.0000 0.0000 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": "ChangeAtomAction", "problem_id": "2b0c0409-a098-416d-bfd2-86afb0f1c287", "mp_id": "mp-18996", "action_prompt": "Change the atom at index 13 into Rg in the cif file. The indices of atoms are started from 0.", "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 Tl2V6O5RgO10\n_chemical_formula_sum \"Tl2 V6 O15 Rg1\"\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 Rg Rg1 1.0000 0.2500 0.8810 0.4249 1.0000\n O O6 1.0000 0.5875 0.6827 0.4943 1.0000\n O O7 1.0000 0.4125 0.3173 0.5057 1.0000\n O O8 1.0000 0.0875 0.3173 0.5057 1.0000\n O O9 1.0000 0.9125 0.6827 0.4943 1.0000\n O O10 1.0000 0.0654 0.5789 0.1656 1.0000\n O O11 1.0000 0.2500 0.4108 0.7564 1.0000\n O O12 1.0000 0.5654 0.4211 0.8344 1.0000\n O O13 1.0000 0.9004 0.1193 0.2691 1.0000\n O O14 1.0000 0.4346 0.5789 0.1656 1.0000\n O O15 1.0000 0.7500 0.5892 0.2436 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2150d676-f148-41cd-b9ee-30006a1d020e", "mp_id": "mp-19070", "action_prompt": "Change the atom at index 10 into Cn in the cif file. The indices of atoms are started from 0.", "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 Sr3Mn2O5CnO\n_chemical_formula_sum \"Sr3 Mn2 O6 Cn1\"\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 0.8074 0.8074 0.6148 1.0000\n Cn Cn1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O6 1.0000 0.1926 0.1926 0.3852 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "142ac56b-1c0e-4370-88b6-98d87f222227", "mp_id": "mp-19087", "action_prompt": "Change the atom at index 4 into Er in the cif file. The indices of atoms are started from 0.", "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 Na3CoErSbO6\n_chemical_formula_sum \"Na3 Co1 Er1 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 Er Er1 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 0.7552 0.2041 0.7537 1.0000\n O O2 1.0000 0.2478 0.7975 0.2474 1.0000\n O O3 1.0000 0.9305 0.7934 0.6151 1.0000\n O O4 1.0000 0.3833 0.2047 0.0678 1.0000\n O O5 1.0000 0.6169 0.7947 0.9321 1.0000\n O O6 1.0000 0.0679 0.2056 0.3848 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3f9bbcf0-e487-4ea6-9b05-d0830cb82d65", "mp_id": "mp-19123", "action_prompt": "Change the atom at index 5 into Cu in the cif file. The indices of atoms are started from 0.", "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 Rb4LiCuV2O8\n_chemical_formula_sum \"Rb4 Li1 Cu1 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 Cu Cu1 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 0.1630 0.8370 0.0771 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "868ec6f8-6984-4182-bbf9-2be91eab753f", "mp_id": "mp-19162", "action_prompt": "Change the atom at index 2 into Te in the cif file. The indices of atoms are started from 0.", "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 La2TeVO8\n_chemical_formula_sum \"La2 Te1 V1 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 Te Te1 1.0000 0.3750 0.6250 0.7500 1.0000\n V V1 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 0.3646 0.7923 0.5723 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": "ChangeAtomAction", "problem_id": "e23cdfda-c606-4581-adfd-47922e903751", "mp_id": "mp-19426", "action_prompt": "Change the atom at index 8 into C in the cif file. The indices of atoms are started from 0.", "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 Ca2W2O4CO3\n_chemical_formula_sum \"Ca2 W2 O7 C1\"\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8751 0.6251 0.2501 1.0000\n Ca Ca2 1.0000 0.1249 0.3749 0.7499 1.0000\n W W1 1.0000 0.3748 0.1248 0.2496 1.0000\n W W2 1.0000 0.6252 0.8752 0.7504 1.0000\n O O1 1.0000 0.5571 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 C C1 1.0000 0.2197 0.3655 0.4228 1.0000\n O O5 1.0000 0.7031 0.0573 0.4227 1.0000\n O O6 1.0000 0.7803 0.6345 0.5772 1.0000\n O O7 1.0000 0.2969 0.9427 0.5773 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "54b9d18c-1eeb-4d95-9b9f-f09a7f2bc442", "mp_id": "mp-19785", "action_prompt": "Change the atom at index 12 into Fr in the cif file. The indices of atoms are started from 0.", "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 Ho4Fe4O4FrO7\n_chemical_formula_sum \"Ho4 Fe4 O11 Fr1\"\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 Fr Fr1 1.0000 0.3109 0.6924 0.5605 1.0000\n O O5 1.0000 0.8109 0.8076 0.4395 1.0000\n O O6 1.0000 0.1891 0.1924 0.9395 1.0000\n O O7 1.0000 0.6891 0.3076 0.0605 1.0000\n O O8 1.0000 0.1190 0.4561 0.2500 1.0000\n O O9 1.0000 0.6190 0.0439 0.7500 1.0000\n O O10 1.0000 0.3810 0.9561 0.2500 1.0000\n O O11 1.0000 0.8810 0.5439 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "658e6bbf-9427-4d59-8525-9c4a53ec7850", "mp_id": "mp-1987603", "action_prompt": "Change the atom at index 15 into Fe in the cif file. The indices of atoms are started from 0.", "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 U15Fe\n_chemical_formula_sum \"U15 Fe1\"\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.6312 0.3688 0.7500 1.0000\n U U2 1.0000 0.8688 0.1312 0.2500 1.0000\n U U3 1.0000 0.3688 0.6312 0.2500 1.0000\n U U4 1.0000 0.1312 0.8688 0.7500 1.0000\n U U5 1.0000 0.8814 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 Fe Fe1 1.0000 0.2433 0.2567 0.2619 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7820b3d8-6661-446f-b60c-220435860d45", "mp_id": "mp-19903", "action_prompt": "Change the atom at index 5 into Db in the cif file. The indices of atoms are started from 0.", "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 V2Pb3DbO7\n_chemical_formula_sum \"V2 Pb3 Db1 O7\"\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 Db Db1 1.0000 0.6764 0.7771 0.9594 1.0000\n O O1 1.0000 0.2229 0.3236 0.0406 1.0000\n O O2 1.0000 0.7561 0.6523 0.3284 1.0000\n O O3 1.0000 0.3477 0.2439 0.6716 1.0000\n O O4 1.0000 0.6601 0.2585 0.2355 1.0000\n O O5 1.0000 0.3020 0.7512 0.7051 1.0000\n O O6 1.0000 0.2488 0.6980 0.2949 1.0000\n O O7 1.0000 0.7415 0.3399 0.7645 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "afa36ee2-df17-4b58-a786-a079172f2677", "mp_id": "mp-19931", "action_prompt": "Change the atom at index 8 into I in the cif file. The indices of atoms are started from 0.", "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 Na4Mg2Al2IF13\n_chemical_formula_sum \"Na4 Mg2 Al2 I1 F13\"\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 I I1 1.0000 0.5437 0.2073 0.5251 1.0000\n F F1 1.0000 0.4563 0.9814 0.6636 1.0000\n F F2 1.0000 0.1822 0.7073 0.6636 1.0000\n F F3 1.0000 0.8178 0.4814 0.5251 1.0000\n F F4 1.0000 0.5405 0.8374 0.1549 1.0000\n F F5 1.0000 0.4595 0.6144 0.2969 1.0000\n F F6 1.0000 0.1825 0.3374 0.2969 1.0000\n F F7 1.0000 0.8175 0.1144 0.1549 1.0000\n F F8 1.0000 0.3874 0.1590 0.0464 1.0000\n F F9 1.0000 0.6126 0.6590 0.7715 1.0000\n F F10 1.0000 0.1335 0.3247 0.6306 1.0000\n F F11 1.0000 0.8665 0.4971 0.1912 1.0000\n F F12 1.0000 0.1941 0.8247 0.1912 1.0000\n F F13 1.0000 0.8059 0.9971 0.6306 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8fe4c12d-b8b1-4329-9a2f-bb62c042cbeb", "mp_id": "mp-20276", "action_prompt": "Change the atom at index 0 into Br in the cif file. The indices of atoms are started from 0.", "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 BrU3F18\n_chemical_formula_sum \"Br1 U3 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 Br Br1 1.0000 0.0003 0.0007 0.6248 1.0000\n U U1 1.0000 0.9994 0.6243 0.9994 1.0000\n U U2 1.0000 0.6246 0.9995 1.0000 1.0000\n U U3 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 0.0022 0.7753 0.7751 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": "ChangeAtomAction", "problem_id": "d1f1c3f9-6055-492e-87e2-cc1483ffb949", "mp_id": "mp-2030372", "action_prompt": "Change the atom at index 9 into Br in the cif file. The indices of atoms are started from 0.", "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 La2H6OBrO4\n_chemical_formula_sum \"La2 H6 O5 Br1\"\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 0.1468 0.8628 0.6918 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 Br Br1 1.0000 0.6979 0.0763 0.2258 1.0000\n O O2 1.0000 0.3957 0.3046 0.2057 1.0000\n O O3 1.0000 0.0884 0.3868 0.7147 1.0000\n O O4 1.0000 0.3141 0.9150 0.7087 1.0000\n O O5 1.0000 0.6179 0.6877 0.7286 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9e0dab40-92ff-4db2-93a3-4306c6a02719", "mp_id": "mp-20460", "action_prompt": "Change the atom at index 4 into Np in the cif file. The indices of atoms are started from 0.", "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 Ni4NpSe3O12\n_chemical_formula_sum \"Ni4 Np1 Se3 O12\"\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 1.0000 0.5000 0.5000 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.5000 1.0000\n Np Np1 1.0000 0.9802 0.0181 0.2500 1.0000\n Se Se1 1.0000 0.4802 0.4819 0.7500 1.0000\n Se Se2 1.0000 0.5198 0.5181 0.2500 1.0000\n Se Se3 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": "ChangeAtomAction", "problem_id": "b801a7ca-df7d-4793-ab86-8893c12ef5e4", "mp_id": "mp-20499", "action_prompt": "Change the atom at index 7 into Ds in the cif file. The indices of atoms are started from 0.", "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 Sc4Fe2SDsS6\n_chemical_formula_sum \"Sc4 Fe2 S7 Ds1\"\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 0.1250 0.6250 0.1250 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.8785 0.3644 0.8785 1.0000\n Ds Ds1 1.0000 0.3715 0.3715 0.8856 1.0000\n S S2 1.0000 0.3715 0.3715 0.3715 1.0000\n S S3 1.0000 0.8856 0.3715 0.3715 1.0000\n S S4 1.0000 0.8785 0.8785 0.8785 1.0000\n S S5 1.0000 0.3644 0.8785 0.8785 1.0000\n S S6 1.0000 0.3715 0.8856 0.3715 1.0000\n S S7 1.0000 0.8785 0.8785 0.3644 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0ad3f34c-8bd8-4c54-aff7-5ee2a6201bde", "mp_id": "mp-2053129", "action_prompt": "Change the atom at index 4 into Ts in the cif file. The indices of atoms are started from 0.", "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 Er4TsAs3S4\n_chemical_formula_sum \"Er4 Ts1 As3 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 Ts Ts1 1.0000 0.7500 0.2157 0.5019 1.0000\n As As1 1.0000 0.7500 0.2843 0.0019 1.0000\n As As2 1.0000 0.2500 0.7843 0.4981 1.0000\n As As3 1.0000 0.2500 0.7157 0.9981 1.0000\n S S1 1.0000 0.2500 0.2367 0.6872 1.0000\n S S2 1.0000 0.2500 0.2633 0.1872 1.0000\n S S3 1.0000 0.7500 0.7633 0.3128 1.0000\n S S4 1.0000 0.7500 0.7367 0.8128 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f90fef2d-e975-4df3-8e0d-f04bbff894d2", "mp_id": "mp-20633", "action_prompt": "Change the atom at index 7 into Ta in the cif file. The indices of atoms are started from 0.", "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 Pb4O3TaO4\n_chemical_formula_sum \"Pb4 O7 Ta1\"\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 0.0000 0.2500 0.6787 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 Ta Ta1 1.0000 0.7331 0.0722 0.9045 1.0000\n O O4 1.0000 0.2669 0.9278 0.0955 1.0000\n O O5 1.0000 0.7669 0.0722 0.4045 1.0000\n O O6 1.0000 0.2331 0.4278 0.4045 1.0000\n O O7 1.0000 0.7331 0.5722 0.0955 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "16be86e1-dbc6-46db-892c-8dc7f9bc1ec9", "mp_id": "mp-21208", "action_prompt": "Change the atom at index 10 into Pa in the cif file. The indices of atoms are started from 0.", "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 Rh3F7PaF\n_chemical_formula_sum \"Rh3 F8 Pa1\"\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 0.6531 0.6531 0.5000 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 Pa Pa1 1.0000 0.3338 0.2981 0.1782 1.0000\n F F8 1.0000 0.7019 0.0358 0.1782 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "996521a8-4d42-41ef-b77e-593d2c095b16", "mp_id": "mp-21493", "action_prompt": "Change the atom at index 8 into Hs in the cif file. The indices of atoms are started from 0.", "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 U2Ga6HsGaRu\n_chemical_formula_sum \"U2 Ga7 Hs1 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 0.5000 0.8767 1.0000\n Ga Ga6 1.0000 0.5000 0.0000 0.8767 1.0000\n Hs Hs1 1.0000 0.0000 0.5000 0.1233 1.0000\n Ga Ga7 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": "ChangeAtomAction", "problem_id": "50b5b839-be89-4c90-927f-0c7169f1e59b", "mp_id": "mp-21658", "action_prompt": "Change the atom at index 4 into Es in the cif file. The indices of atoms are started from 0.", "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 Sm4EsSm15Ga12\n_chemical_formula_sum \"Sm19 Es1 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 Es Es1 1.0000 0.2500 0.2500 0.2206 1.0000\n Sm Sm5 1.0000 0.7500 0.7500 0.2794 1.0000\n Sm Sm6 1.0000 0.7500 0.7500 0.7794 1.0000\n Sm Sm7 1.0000 0.2500 0.2500 0.7206 1.0000\n Sm Sm8 1.0000 0.4074 0.9357 0.8964 1.0000\n Sm Sm9 1.0000 0.0643 0.5926 0.6036 1.0000\n Sm Sm10 1.0000 0.4357 0.9074 0.6036 1.0000\n Sm Sm11 1.0000 0.9074 0.0643 0.6036 1.0000\n Sm Sm12 1.0000 0.0643 0.9074 0.1036 1.0000\n Sm Sm13 1.0000 0.4357 0.5926 0.1036 1.0000\n Sm Sm14 1.0000 0.4074 0.5643 0.3964 1.0000\n Sm Sm15 1.0000 0.9074 0.4357 0.1036 1.0000\n Sm Sm16 1.0000 0.5926 0.0643 0.1036 1.0000\n Sm Sm17 1.0000 0.9357 0.4074 0.3964 1.0000\n Sm Sm18 1.0000 0.5643 0.0926 0.3964 1.0000\n Sm Sm19 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": "ChangeAtomAction", "problem_id": "c5382898-c85f-4bdd-8c3d-8e67ccec90ea", "mp_id": "mp-21799", "action_prompt": "Change the atom at index 33 into Au in the cif file. The indices of atoms are started from 0.", "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 Ta33AuTa6P24\n_chemical_formula_sum \"Ta39 Au1 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 Au Au1 1.0000 0.7500 0.7842 0.3754 1.0000\n Ta Ta34 1.0000 0.7500 0.7158 0.8754 1.0000\n Ta Ta35 1.0000 0.2500 0.2842 0.1246 1.0000\n Ta Ta36 1.0000 0.2500 0.9353 0.5994 1.0000\n Ta Ta37 1.0000 0.7500 0.0647 0.4006 1.0000\n Ta Ta38 1.0000 0.7500 0.4353 0.9006 1.0000\n Ta Ta39 1.0000 0.2500 0.5647 0.0994 1.0000\n P P1 1.0000 0.2500 0.5864 0.9267 1.0000\n P P2 1.0000 0.7500 0.4136 0.0733 1.0000\n P P3 1.0000 0.7500 0.0864 0.5733 1.0000\n P P4 1.0000 0.2500 0.9136 0.4267 1.0000\n P P5 1.0000 0.2500 0.3160 0.8439 1.0000\n P P6 1.0000 0.7500 0.6840 0.1561 1.0000\n P P7 1.0000 0.7500 0.8160 0.6561 1.0000\n P P8 1.0000 0.2500 0.1840 0.3439 1.0000\n P P9 1.0000 0.2500 0.7552 0.8021 1.0000\n P P10 1.0000 0.7500 0.2448 0.1979 1.0000\n P P11 1.0000 0.7500 0.2552 0.6979 1.0000\n P P12 1.0000 0.2500 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": "ChangeAtomAction", "problem_id": "53a38109-0b83-4f10-83ba-720e9eb214aa", "mp_id": "mp-22042", "action_prompt": "Change the atom at index 2 into Bk in the cif file. The indices of atoms are started from 0.", "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 Li2BkCo3P6O20\n_chemical_formula_sum \"Li2 Bk1 Co3 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 Bk Bk1 1.0000 0.5699 0.9633 0.3361 1.0000\n Co Co1 1.0000 0.0699 0.0367 0.6640 1.0000\n Co Co2 1.0000 0.4301 0.0367 0.6640 1.0000\n Co Co3 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 0.7500 0.4356 0.7124 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7a229786-bb57-4aec-b1be-fa4f4bb86099", "mp_id": "mp-2206289", "action_prompt": "Change the atom at index 27 into Cd in the cif file. The indices of atoms are started from 0.", "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 Al22Tl2O3CdO30\n_chemical_formula_sum \"Al22 Tl2 O33 Cd1\"\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3351 0.1681 0.6051 1.0000\n Al Al2 1.0000 0.3351 0.1681 0.8949 1.0000\n Al Al3 1.0000 0.6675 0.3338 0.3249 1.0000\n Al Al4 1.0000 0.6673 0.3339 0.4751 1.0000\n Al Al5 1.0000 0.6675 0.3338 0.1751 1.0000\n Al Al6 1.0000 0.0008 0.0008 0.5000 1.0000\n Al Al7 1.0000 0.0008 0.0008 0.0000 1.0000\n Al Al8 1.0000 0.6673 0.3339 0.0249 1.0000\n Al Al9 1.0000 0.8332 0.1680 0.8949 1.0000\n Al Al10 1.0000 0.8332 0.1680 0.6051 1.0000\n Al Al11 1.0000 0.8333 0.6662 0.8949 1.0000\n Al Al12 1.0000 0.8333 0.6662 0.6051 1.0000\n Al Al13 1.0000 0.1681 0.3351 0.1051 1.0000\n Al Al14 1.0000 0.1681 0.3351 0.3949 1.0000\n Al Al15 1.0000 0.1680 0.8332 0.1051 1.0000\n Al Al16 1.0000 0.3338 0.6675 0.8249 1.0000\n Al Al17 1.0000 0.3338 0.6675 0.6751 1.0000\n Al Al18 1.0000 0.3339 0.6673 0.5249 1.0000\n Al Al19 1.0000 0.3339 0.6673 0.9751 1.0000\n Al Al20 1.0000 0.1680 0.8332 0.3949 1.0000\n Al Al21 1.0000 0.6662 0.8333 0.3949 1.0000\n Al Al22 1.0000 0.6662 0.8333 0.1051 1.0000\n Tl Tl1 1.0000 0.6683 0.3366 0.7500 1.0000\n Tl Tl2 1.0000 0.3366 0.6683 0.2500 1.0000\n O O1 1.0000 0.3143 0.1574 0.4510 1.0000\n O O2 1.0000 0.3143 0.1574 0.0490 1.0000\n O O3 1.0000 0.5018 0.0033 0.6433 1.0000\n Cd Cd1 1.0000 0.5018 0.0033 0.8567 1.0000\n O O4 1.0000 0.6665 0.3333 0.2500 1.0000\n O O5 1.0000 0.8439 0.1574 0.0490 1.0000\n O O6 1.0000 0.6672 0.3340 0.5546 1.0000\n O O7 1.0000 0.0008 0.0006 0.3604 1.0000\n O O8 1.0000 0.0008 0.0006 0.1396 1.0000\n O O9 1.0000 0.0006 0.0008 0.8604 1.0000\n O O10 1.0000 0.0006 0.0008 0.6396 1.0000\n O O11 1.0000 0.6672 0.3340 0.9454 1.0000\n O O12 1.0000 0.5018 0.4997 0.6432 1.0000\n O O13 1.0000 0.8439 0.1574 0.4510 1.0000\n O O14 1.0000 0.5018 0.4997 0.8568 1.0000\n O O15 1.0000 0.1574 0.3143 0.9510 1.0000\n O O16 1.0000 0.1574 0.3143 0.5490 1.0000\n O O17 1.0000 0.9982 0.4996 0.6432 1.0000\n O O18 1.0000 0.9982 0.4996 0.8568 1.0000\n O O19 1.0000 0.0033 0.5018 0.3567 1.0000\n O O20 1.0000 0.0033 0.5018 0.1433 1.0000\n O O21 1.0000 0.8439 0.6871 0.4510 1.0000\n O O22 1.0000 0.8439 0.6871 0.0490 1.0000\n O O23 1.0000 0.4997 0.5018 0.1432 1.0000\n O O24 1.0000 0.3333 0.6665 0.7500 1.0000\n O O25 1.0000 0.3340 0.6672 0.0546 1.0000\n O O26 1.0000 0.4997 0.5018 0.3568 1.0000\n O O27 1.0000 0.1574 0.8439 0.5490 1.0000\n O O28 1.0000 0.1574 0.8439 0.9510 1.0000\n O O29 1.0000 0.3340 0.6672 0.4454 1.0000\n O O30 1.0000 0.4996 0.9982 0.3568 1.0000\n O O31 1.0000 0.4996 0.9982 0.1432 1.0000\n O O32 1.0000 0.6871 0.8439 0.9510 1.0000\n O O33 1.0000 0.6871 0.8439 0.5490 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4059b738-308e-48fb-85a7-e7f0d87dfc63", "mp_id": "mp-22076", "action_prompt": "Change the atom at index 11 into Cf in the cif file. The indices of atoms are started from 0.", "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 Na2Fe2W4O3CfO12\n_chemical_formula_sum \"Na2 Fe2 W4 O15 Cf1\"\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 Cf Cf1 1.0000 0.8752 0.5774 0.8749 1.0000\n O O4 1.0000 0.0906 0.4486 0.6710 1.0000\n O O5 1.0000 0.0906 0.0514 0.3290 1.0000\n O O6 1.0000 0.9094 0.5514 0.3290 1.0000\n O O7 1.0000 0.9094 0.9486 0.6710 1.0000\n O O8 1.0000 0.3751 0.5915 0.8925 1.0000\n O O9 1.0000 0.3751 0.9085 0.1075 1.0000\n O O10 1.0000 0.6249 0.4085 0.1075 1.0000\n O O11 1.0000 0.6249 0.0915 0.8925 1.0000\n O O12 1.0000 0.6233 0.3785 0.6459 1.0000\n O O13 1.0000 0.6233 0.1215 0.3541 1.0000\n O O14 1.0000 0.3767 0.6215 0.3541 1.0000\n O O15 1.0000 0.3767 0.8785 0.6459 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "37c3aa94-03fd-40ac-aa38-c9b83b56a4dc", "mp_id": "mp-2215910", "action_prompt": "Change the atom at index 3 into Ir in the cif file. The indices of atoms are started from 0.", "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 MgZn2IrFe3O8\n_chemical_formula_sum \"Mg1 Zn2 Ir1 Fe3 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 Ir Ir1 1.0000 0.9419 0.9419 0.0125 1.0000\n Fe Fe1 1.0000 0.3081 0.3081 0.2375 1.0000\n Fe Fe2 1.0000 0.6250 0.6250 0.1250 1.0000\n Fe Fe3 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 0.8558 0.3728 0.8988 1.0000\n O O7 1.0000 0.8620 0.8620 0.3924 1.0000\n O O8 1.0000 0.8511 0.8511 0.8424 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a937fe4a-1b31-4175-b41e-9b02a151d526", "mp_id": "mp-2217621", "action_prompt": "Change the atom at index 4 into Ca in the cif file. The indices of atoms are started from 0.", "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 Ba2MgTiCaS6\n_chemical_formula_sum \"Ba2 Mg1 Ti1 Ca1 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 Ca Ca1 1.0000 0.0000 0.0000 0.5859 1.0000\n S S1 1.0000 0.8350 0.1650 0.7500 1.0000\n S S2 1.0000 0.6362 0.8181 0.2500 1.0000\n S S3 1.0000 0.1819 0.3638 0.2500 1.0000\n S S4 1.0000 0.8350 0.6699 0.7500 1.0000\n S S5 1.0000 0.1819 0.8181 0.2500 1.0000\n S S6 1.0000 0.3301 0.1650 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7f744bce-4e40-409a-9958-3f887a4811c0", "mp_id": "mp-2217707", "action_prompt": "Change the atom at index 7 into U in the cif file. The indices of atoms are started from 0.", "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 Ba2MgVMoO2UO3\n_chemical_formula_sum \"Ba2 Mg1 V1 Mo1 O5 U1\"\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 U U1 1.0000 0.7645 0.7645 0.2066 1.0000\n O O3 1.0000 0.2560 0.7513 0.7367 1.0000\n O O4 1.0000 0.2645 0.7645 0.2066 1.0000\n O O5 1.0000 0.2560 0.2560 0.7367 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e94da672-4a08-4d65-a0ca-633bcf8fc9a9", "mp_id": "mp-2217878", "action_prompt": "Change the atom at index 10 into Re in the cif file. The indices of atoms are started from 0.", "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 MgMn2Al2O5Re\n_chemical_formula_sum \"Mg1 Mn2 Al2 O5 Re1\"\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 0.1911 0.4202 0.7311 1.0000\n O O4 1.0000 0.8089 0.5798 0.2689 1.0000\n O O5 1.0000 0.4184 0.9567 0.2713 1.0000\n Re Re1 1.0000 0.0401 0.1896 0.2704 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8d922d29-a5f1-4987-8613-5c5d545622d2", "mp_id": "mp-2218067", "action_prompt": "Change the atom at index 9 into Sb in the cif file. The indices of atoms are started from 0.", "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 MgCu2Ge2O4SbO\n_chemical_formula_sum \"Mg1 Cu2 Ge2 O5 Sb1\"\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 0.9024 0.7500 1.0000\n O O1 1.0000 0.0000 0.8703 0.2500 1.0000\n O O2 1.0000 0.0000 0.0832 0.7500 1.0000\n O O3 1.0000 0.5000 0.3193 0.4092 1.0000\n O O4 1.0000 0.5000 0.7116 0.5805 1.0000\n Sb Sb1 1.0000 0.5000 0.3193 0.0908 1.0000\n O O5 1.0000 0.5000 0.7116 0.9195 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4969a270-9c48-42bb-bf9f-a2a35451fc3b", "mp_id": "mp-2218172", "action_prompt": "Change the atom at index 2 into Te in the cif file. The indices of atoms are started from 0.", "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 MgCoTeWO8\n_chemical_formula_sum \"Mg1 Co1 Te1 W1 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 Te Te1 1.0000 0.2417 0.4255 0.7094 1.0000\n W W1 1.0000 0.7583 0.5745 0.2906 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": "ChangeAtomAction", "problem_id": "062fc385-ad76-4fa5-8005-2ecf00f1e948", "mp_id": "mp-2218202", "action_prompt": "Change the atom at index 4 into Cf in the cif file. The indices of atoms are started from 0.", "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 MgV3CfO3F4\n_chemical_formula_sum \"Mg1 V3 Cf1 O3 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 Cf Cf1 1.0000 0.2784 0.4864 0.2500 1.0000\n O O1 1.0000 0.3655 0.7374 0.7500 1.0000\n O O2 1.0000 0.6902 0.5292 0.7500 1.0000\n O O3 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": "ChangeAtomAction", "problem_id": "7461f9f1-5fe3-4773-a40b-e44deda56a67", "mp_id": "mp-2218885", "action_prompt": "Change the atom at index 0 into Pb in the cif file. The indices of atoms are started from 0.", "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 PbMn2P2O8\n_chemical_formula_sum \"Pb1 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 Pb Pb1 1.0000 0.6772 0.6688 0.2500 1.0000\n Mn Mn1 1.0000 0.0088 0.0076 0.5163 1.0000\n Mn Mn2 1.0000 0.0088 0.0076 0.9837 1.0000\n P P1 1.0000 0.3502 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": "ChangeAtomAction", "problem_id": "e60cd5a7-d6c2-4e40-a1e9-01de341c97ff", "mp_id": "mp-2218969", "action_prompt": "Change the atom at index 6 into Fe in the cif file. The indices of atoms are started from 0.", "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 Eu2MgV2OFeO6\n_chemical_formula_sum \"Eu2 Mg1 V2 O7 Fe1\"\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 0.1547 0.8453 0.2500 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 Fe Fe1 1.0000 0.3736 0.7991 0.5873 1.0000\n O O2 1.0000 0.7255 0.8033 0.9553 1.0000\n O O3 1.0000 0.8022 0.3527 0.0933 1.0000\n O O4 1.0000 0.6473 0.1978 0.4067 1.0000\n O O5 1.0000 0.1967 0.2745 0.5447 1.0000\n O O6 1.0000 0.2009 0.6264 0.9127 1.0000\n O O7 1.0000 0.2533 0.2127 0.0891 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6405f25e-a14b-470e-a1da-8b93518c13cc", "mp_id": "mp-2219052", "action_prompt": "Change the atom at index 11 into Fm in the cif file. The indices of atoms are started from 0.", "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 MgMnV3O6FmO\n_chemical_formula_sum \"Mg1 Mn1 V3 O7 Fm1\"\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 0.9976 0.1259 0.3362 1.0000\n O O2 1.0000 0.0986 0.6063 0.4509 1.0000\n O O3 1.0000 0.3931 0.1829 0.9754 1.0000\n O O4 1.0000 0.5155 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 Fm Fm1 1.0000 0.8833 0.3031 0.8616 1.0000\n O O7 1.0000 0.0103 0.9066 0.8493 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4b451604-6a74-490a-8b56-ae0485886c6a", "mp_id": "mp-2219166", "action_prompt": "Change the atom at index 6 into In in the cif file. The indices of atoms are started from 0.", "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 MgMnCo3OInO6\n_chemical_formula_sum \"Mg1 Mn1 Co3 O7 In1\"\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 In In1 1.0000 0.7176 0.2309 0.7965 1.0000\n O O2 1.0000 0.2556 0.7339 0.7885 1.0000\n O O3 1.0000 0.7138 0.7268 0.8128 1.0000\n O O4 1.0000 0.2862 0.2732 0.1872 1.0000\n O O5 1.0000 0.7444 0.2661 0.2115 1.0000\n O O6 1.0000 0.2824 0.7691 0.2035 1.0000\n O O7 1.0000 0.7419 0.7444 0.2174 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4ede3b53-f79f-4174-8d4b-72c1ce935dc6", "mp_id": "mp-2219262", "action_prompt": "Change the atom at index 5 into Be in the cif file. The indices of atoms are started from 0.", "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 MgTe2Mo2BeWSe4S2\n_chemical_formula_sum \"Mg1 Te2 Mo2 Be1 W1 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 Be Be1 1.0000 0.3333 0.6666 0.4696 1.0000\n W W1 1.0000 0.6667 0.3334 0.2818 1.0000\n Se Se1 1.0000 0.3334 0.6667 0.3259 1.0000\n Se Se2 1.0000 0.6666 0.3333 0.0501 1.0000\n Se Se3 1.0000 0.6666 0.3333 0.1377 1.0000\n Se Se4 1.0000 0.3334 0.6667 0.2378 1.0000\n S S1 1.0000 0.6666 0.3333 0.4296 1.0000\n S S2 1.0000 0.6667 0.3333 0.5097 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "32c36f6e-ae51-4819-b120-2de7820de1a1", "mp_id": "mp-2219466", "action_prompt": "Change the atom at index 6 into I in the cif file. The indices of atoms are started from 0.", "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 MgNb2B2OIO6\n_chemical_formula_sum \"Mg1 Nb2 B2 O7 I1\"\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.1149 0.9038 0.2889 1.0000\n Nb Nb2 1.0000 0.8851 0.0962 0.7111 1.0000\n B B1 1.0000 0.6321 0.4117 0.2796 1.0000\n B B2 1.0000 0.3679 0.5883 0.7204 1.0000\n O O1 1.0000 0.8081 0.4429 0.1348 1.0000\n I I1 1.0000 0.7246 0.8178 0.9313 1.0000\n O O2 1.0000 0.2754 0.1822 0.0687 1.0000\n O O3 1.0000 0.1919 0.5571 0.8652 1.0000\n O O4 1.0000 0.2178 0.2812 0.5633 1.0000\n O O5 1.0000 0.6135 0.1822 0.4068 1.0000\n O O6 1.0000 0.7822 0.7188 0.4367 1.0000\n O O7 1.0000 0.3865 0.8178 0.5932 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ed54b0cd-54dd-4c22-a4cd-e219a1bc30fd", "mp_id": "mp-2222780", "action_prompt": "Change the atom at index 3 into Ar in the cif file. The indices of atoms are started from 0.", "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 MgTl2ArSbO6\n_chemical_formula_sum \"Mg1 Tl2 Ar1 Sb1 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 Ar Ar1 1.0000 0.8317 0.8317 0.8317 1.0000\n Sb Sb1 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 0.1631 0.5552 0.9363 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": "ChangeAtomAction", "problem_id": "a085046c-d63e-4cd3-90a6-9ff6554f539a", "mp_id": "mp-2223884", "action_prompt": "Change the atom at index 9 into Pb in the cif file. The indices of atoms are started from 0.", "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 MgTe2Mo2WSe2SPb\n_chemical_formula_sum \"Mg1 Te2 Mo2 W1 Se2 S1 Pb1\"\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 Pb Pb1 1.0000 0.3333 0.6666 0.2991 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7b8fa3b5-e09f-4b61-ba23-5230cb6644b8", "mp_id": "mp-2224443", "action_prompt": "Change the atom at index 6 into Fr in the cif file. The indices of atoms are started from 0.", "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 MgV4OFrO3F7\n_chemical_formula_sum \"Mg1 V4 O4 Fr1 F7\"\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0549 0.9059 0.3490 1.0000\n V V1 1.0000 0.7134 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 Fr Fr1 1.0000 0.4926 0.7648 0.3763 1.0000\n O O2 1.0000 0.4138 0.7618 0.0627 1.0000\n O O3 1.0000 0.4296 0.7069 0.6744 1.0000\n O O4 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": "ChangeAtomAction", "problem_id": "3c3453c7-d453-4248-95ba-78c6965ec104", "mp_id": "mp-2224447", "action_prompt": "Change the atom at index 8 into Si in the cif file. The indices of atoms are started from 0.", "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 MgV3OF3SiF7\n_chemical_formula_sum \"Mg1 V3 O1 F10 Si1\"\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1893 0.4910 0.0978 1.0000\n V V1 1.0000 0.0113 0.9992 0.0385 1.0000\n V V2 1.0000 0.3730 0.1581 0.5992 1.0000\n V V3 1.0000 0.6381 0.8279 0.4071 1.0000\n O O1 1.0000 0.1646 0.9902 0.3274 1.0000\n F F1 1.0000 0.0618 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 Si Si1 1.0000 0.4710 0.8623 0.6545 1.0000\n F F4 1.0000 0.4307 0.6854 0.1481 1.0000\n F F5 1.0000 0.5580 0.3120 0.8512 1.0000\n F F6 1.0000 0.5527 0.1075 0.3438 1.0000\n F F7 1.0000 0.7836 0.8601 0.1391 1.0000\n F F8 1.0000 0.7128 0.5765 0.4929 1.0000\n F F9 1.0000 0.8459 0.9877 0.6703 1.0000\n F F10 1.0000 0.9547 0.2961 0.1071 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c6ab088b-f89f-4d67-9932-95155d7584da", "mp_id": "mp-22248", "action_prompt": "Change the atom at index 1 into Kr in the cif file. The indices of atoms are started from 0.", "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 EuKrB6O12\n_chemical_formula_sum \"Eu1 Kr1 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 Kr Kr1 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 0.3355 0.2025 0.5909 1.0000\n B B4 1.0000 0.7975 0.6645 0.9091 1.0000\n B B5 1.0000 0.6645 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": "ChangeAtomAction", "problem_id": "130e5886-6498-4658-ba27-3a48fe447d0f", "mp_id": "mp-2224811", "action_prompt": "Change the atom at index 12 into O in the cif file. The indices of atoms are started from 0.", "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 0.6265 0.8789 0.2483 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": "ChangeAtomAction", "problem_id": "82ef9b8e-209d-4662-aff2-78b714f9aac1", "mp_id": "mp-2224860", "action_prompt": "Change the atom at index 25 into Ho in the cif file. The indices of atoms are started from 0.", "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 MgFe4P12O8HoO27\n_chemical_formula_sum \"Mg1 Fe4 P12 O35 Ho1\"\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 0.2003 0.1827 0.5524 1.0000\n P P8 1.0000 0.2914 0.7942 0.0663 1.0000\n P P9 1.0000 0.3050 0.4931 0.6666 1.0000\n P P10 1.0000 0.4455 0.3323 0.1962 1.0000\n P P11 1.0000 0.5439 0.8279 0.3108 1.0000\n P P12 1.0000 0.9740 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 Ho Ho1 1.0000 0.1269 0.8178 0.6542 1.0000\n O O9 1.0000 0.1380 0.5347 0.7281 1.0000\n O O10 1.0000 0.1510 0.1477 0.3908 1.0000\n O O11 1.0000 0.1953 0.9153 0.1329 1.0000\n O O12 1.0000 0.2154 0.6234 0.0816 1.0000\n O O13 1.0000 0.2659 0.3580 0.5499 1.0000\n O O14 1.0000 0.3150 0.0900 0.6376 1.0000\n O O15 1.0000 0.3458 0.7848 0.9060 1.0000\n O O16 1.0000 0.3369 0.4588 0.2764 1.0000\n O O17 1.0000 0.3499 0.1963 0.1415 1.0000\n O O18 1.0000 0.3992 0.4331 0.8011 1.0000\n O O19 1.0000 0.4275 0.8950 0.4090 1.0000\n O O20 1.0000 0.3759 0.6250 0.5882 1.0000\n O O21 1.0000 0.4566 0.7664 0.1544 1.0000\n O O22 1.0000 0.5494 0.2764 0.3330 1.0000\n O O23 1.0000 0.8830 0.3167 0.8484 1.0000\n O O24 1.0000 0.5377 0.4167 0.0826 1.0000\n O O25 1.0000 0.6059 0.8989 0.6980 1.0000\n O O26 1.0000 0.9050 0.0878 0.1785 1.0000\n O O27 1.0000 0.6527 0.9612 0.2432 1.0000\n O O28 1.0000 0.6581 0.3431 0.5895 1.0000\n O O29 1.0000 0.6935 0.5909 0.8808 1.0000\n O O30 1.0000 0.7454 0.8675 0.9527 1.0000\n O O31 1.0000 0.7820 0.1425 0.4301 1.0000\n O O32 1.0000 0.8056 0.4229 0.3528 1.0000\n O O33 1.0000 0.8604 0.6672 0.1170 1.0000\n O O34 1.0000 0.8604 0.0343 0.7601 1.0000\n O O35 1.0000 0.6204 0.1214 0.8956 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4f1b9b1f-2bea-43ae-a51c-6a9eecbd2631", "mp_id": "mp-2225000", "action_prompt": "Change the atom at index 6 into Te in the cif file. The indices of atoms are started from 0.", "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 MgFe5TeO8\n_chemical_formula_sum \"Mg1 Fe5 Te1 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 Te Te1 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 0.4422 0.8568 0.8449 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": "ChangeAtomAction", "problem_id": "88db1ee4-faba-4677-a225-762cbab2b8de", "mp_id": "mp-2228328", "action_prompt": "Change the atom at index 18 into La in the cif file. The indices of atoms are started from 0.", "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 MgMn6O10FLa\n_chemical_formula_sum \"Mg1 Mn6 O10 F1 La1\"\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 0.9690 0.6629 0.0113 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 La La1 1.0000 0.9037 0.9639 0.5114 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8591e683-c6f0-46db-87dc-03b57b28d572", "mp_id": "mp-2228374", "action_prompt": "Change the atom at index 16 into Yb in the cif file. The indices of atoms are started from 0.", "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 Sr4MgCo4O7YbO2\n_chemical_formula_sum \"Sr4 Mg1 Co4 O9 Yb1\"\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5788 0.0881 0.1733 1.0000\n Sr Sr2 1.0000 0.8888 0.4189 0.7626 1.0000\n Sr Sr3 1.0000 0.1597 0.6860 0.1663 1.0000\n Sr Sr4 1.0000 0.3297 0.8206 0.7708 1.0000\n Mg Mg1 1.0000 0.9557 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 Yb Yb1 1.0000 0.7592 0.8011 0.9653 1.0000\n O O8 1.0000 0.0992 0.8090 0.4897 1.0000\n O O9 1.0000 0.2736 0.7610 0.9925 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d470927e-579c-46e5-9bc4-6b362e0deb52", "mp_id": "mp-2228437", "action_prompt": "Change the atom at index 1 into Al in the cif file. The indices of atoms are started from 0.", "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 MgAlTi3Bi2O11\n_chemical_formula_sum \"Mg1 Al1 Ti3 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 Al Al1 1.0000 0.6431 0.2133 0.5005 1.0000\n Ti Ti1 1.0000 0.3569 0.7867 0.4995 1.0000\n Ti Ti2 1.0000 0.6587 0.8667 0.8159 1.0000\n Ti Ti3 1.0000 0.3413 0.1333 0.1841 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": "ChangeAtomAction", "problem_id": "64ccd3b2-8398-4506-9d5c-2bedd9780b7a", "mp_id": "mp-2228500", "action_prompt": "Change the atom at index 1 into Na in the cif file. The indices of atoms are started from 0.", "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 SrNaNi4O8\n_chemical_formula_sum \"Sr1 Na1 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 Na Na1 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 0.2682 0.2904 0.2682 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": "ChangeAtomAction", "problem_id": "0a22d5d1-6ae7-405f-ada7-e6dad7b9c0a8", "mp_id": "mp-2228706", "action_prompt": "Change the atom at index 14 into Lr in the cif file. The indices of atoms are started from 0.", "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 Rb4MgMo2S4O3Lr\n_chemical_formula_sum \"Rb4 Mg1 Mo2 S4 O3 Lr1\"\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 0.8774 0.9149 0.6792 1.0000\n O O2 1.0000 0.7357 0.1982 0.8208 1.0000\n O O3 1.0000 0.1888 0.1162 0.3180 1.0000\n Lr Lr1 1.0000 0.2983 0.8709 0.1820 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e9c1a079-1167-4a38-bd71-1411bbf13afe", "mp_id": "mp-2228915", "action_prompt": "Change the atom at index 16 into H in the cif file. The indices of atoms are started from 0.", "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 MgV5O10HO\n_chemical_formula_sum \"Mg1 V5 O11 H1\"\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 0.1797 0.9411 0.1491 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 H H1 1.0000 0.8947 0.6062 0.2306 1.0000\n O O11 1.0000 0.9562 0.1832 0.3593 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a34c097e-6007-4628-8316-33507641acc6", "mp_id": "mp-2228929", "action_prompt": "Change the atom at index 6 into Rn in the cif file. The indices of atoms are started from 0.", "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 Na2MgNi3RnNiO10\n_chemical_formula_sum \"Na2 Mg1 Ni4 Rn1 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 0.9918 0.0133 0.9885 1.0000\n Ni Ni2 1.0000 0.1890 0.4130 0.1926 1.0000\n Ni Ni3 1.0000 0.3831 0.8141 0.3931 1.0000\n Rn Rn1 1.0000 0.5745 0.2093 0.6144 1.0000\n Ni Ni4 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": "ChangeAtomAction", "problem_id": "19136a83-5279-4ce3-93f3-b1b4d8f7c76f", "mp_id": "mp-2229660", "action_prompt": "Change the atom at index 5 into Db in the cif file. The indices of atoms are started from 0.", "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 Na5DbMgMo2N2O6\n_chemical_formula_sum \"Na5 Db1 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 0.4871 0.3196 0.2624 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 Db Db1 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": "ChangeAtomAction", "problem_id": "9a3139e3-5507-4fa3-878e-d26c264283db", "mp_id": "mp-2230032", "action_prompt": "Change the atom at index 17 into K in the cif file. The indices of atoms are started from 0.", "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 MgFe4Te2O10KO\n_chemical_formula_sum \"Mg1 Fe4 Te2 O11 K1\"\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 0.6400 0.6412 0.6521 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 K K1 1.0000 0.3256 0.3255 0.3368 1.0000\n O O11 1.0000 0.6983 0.7007 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c85d89bd-da57-4dfc-b532-859cc0d16584", "mp_id": "mp-2230094", "action_prompt": "Change the atom at index 3 into Er in the cif file. The indices of atoms are started from 0.", "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 MgMn2ErMn2Cr2O12\n_chemical_formula_sum \"Mg1 Mn4 Er1 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 Er Er1 1.0000 0.5054 0.0021 0.5136 1.0000\n Mn Mn3 1.0000 0.4172 0.4244 0.2411 1.0000\n Mn Mn4 1.0000 0.5804 0.5652 0.7561 1.0000\n Cr Cr1 1.0000 0.2694 0.2551 0.7515 1.0000\n Cr Cr2 1.0000 0.7466 0.7490 0.2483 1.0000\n O O1 1.0000 0.9841 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": "ChangeAtomAction", "problem_id": "e0bb3862-473a-4895-85e3-97cd1d3f38fc", "mp_id": "mp-2230252", "action_prompt": "Change the atom at index 18 into Ge in the cif file. The indices of atoms are started from 0.", "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 MgMn2Sb4O11Ge\n_chemical_formula_sum \"Mg1 Mn2 Sb4 O11 Ge1\"\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 0.6868 0.6749 0.3290 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 Ge Ge1 1.0000 0.7785 0.1825 0.4790 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b4ac4c31-d128-4cfa-82c5-eb4eb96faed5", "mp_id": "mp-2230521", "action_prompt": "Change the atom at index 18 into Ir in the cif file. The indices of atoms are started from 0.", "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 MgFe6O7F4Ir\n_chemical_formula_sum \"Mg1 Fe6 O7 F4 Ir1\"\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 0.8394 0.2202 0.1746 1.0000\n F F1 1.0000 0.1416 0.7807 0.1582 1.0000\n F F2 1.0000 0.1660 0.7864 0.8288 1.0000\n F F3 1.0000 0.7180 0.7162 0.3403 1.0000\n F F4 1.0000 0.8420 0.1627 0.8331 1.0000\n Ir Ir1 1.0000 0.8561 0.2275 0.4960 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d1cbd502-b8fb-48ff-b5ba-344e25d8895f", "mp_id": "mp-2230812", "action_prompt": "Change the atom at index 4 into Si in the cif file. The indices of atoms are started from 0.", "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 MgTi2TlSiW2O10F2\n_chemical_formula_sum \"Mg1 Ti2 Tl1 Si1 W2 O10 F2\"\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6815 0.7668 0.7668 1.0000\n Ti Ti1 1.0000 0.0117 0.0129 0.0129 1.0000\n Ti Ti2 1.0000 0.4979 0.0276 0.0276 1.0000\n Tl Tl1 1.0000 0.4165 0.4141 0.4141 1.0000\n Si Si1 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": "ChangeAtomAction", "problem_id": "01443fe2-2a63-4634-ae8a-62eed824d7ef", "mp_id": "mp-2231004", "action_prompt": "Change the atom at index 8 into Yb in the cif file. The indices of atoms are started from 0.", "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 MgMn6OYbO6F4\n_chemical_formula_sum \"Mg1 Mn6 O7 Yb1 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 Yb Yb1 1.0000 0.3144 0.3389 0.9708 1.0000\n O O2 1.0000 0.9549 0.2419 0.2064 1.0000\n O O3 1.0000 0.0295 0.8014 0.7862 1.0000\n O O4 1.0000 0.4312 0.3810 0.4402 1.0000\n O O5 1.0000 0.3358 0.9325 0.3673 1.0000\n O O6 1.0000 0.6703 0.6410 0.0252 1.0000\n O O7 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 0.6952 0.0727 0.1442 1.0000\n F F4 1.0000 0.0158 0.7196 0.2948 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a89b6b73-719b-4297-ace0-c07da7e7990a", "mp_id": "mp-2231286", "action_prompt": "Change the atom at index 12 into Ac in the cif file. The indices of atoms are started from 0.", "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 MgMn6O5AcO2F4\n_chemical_formula_sum \"Mg1 Mn6 O7 Ac1 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 Ac Ac1 1.0000 0.3479 0.9980 0.3598 1.0000\n O O6 1.0000 0.6814 0.6939 0.0071 1.0000\n O O7 1.0000 0.9900 0.6420 0.3325 1.0000\n F F1 1.0000 0.6123 0.0383 0.6643 1.0000\n F F2 1.0000 0.2863 0.8522 0.9518 1.0000\n F F3 1.0000 0.3723 0.4487 0.3971 1.0000\n F F4 1.0000 0.0384 0.3097 0.6891 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6d017253-df89-489e-b949-2d5da3a8812f", "mp_id": "mp-2232282", "action_prompt": "Change the atom at index 0 into Si in the cif file. The indices of atoms are started from 0.", "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 SiSmMgCu4O8\n_chemical_formula_sum \"Si1 Sm1 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 Si Si1 1.0000 0.8753 0.1248 0.7501 1.0000\n Sm Sm1 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 0.4710 0.8251 0.5987 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "117e00f9-2739-44fa-bb42-daaea8428e6f", "mp_id": "mp-2239868", "action_prompt": "Change the atom at index 5 into S in the cif file. The indices of atoms are started from 0.", "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 Ba2MgFeWSO5\n_chemical_formula_sum \"Ba2 Mg1 Fe1 W1 S1 O5\"\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 S S1 1.0000 0.4877 0.7338 0.7485 1.0000\n O O1 1.0000 0.9862 0.7337 0.2471 1.0000\n O O2 1.0000 0.0132 0.2661 0.7525 1.0000\n O O3 1.0000 0.5118 0.2655 0.2518 1.0000\n O O4 1.0000 0.9989 0.1902 0.1922 1.0000\n O O5 1.0000 0.0026 0.8113 0.8079 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b37da5a0-edd7-4f3a-9269-8bfadc5ea0ef", "mp_id": "mp-2240173", "action_prompt": "Change the atom at index 5 into Nd in the cif file. The indices of atoms are started from 0.", "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 TmMgSbPb2NdO5\n_chemical_formula_sum \"Tm1 Mg1 Sb1 Pb2 Nd1 O5\"\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 Nd Nd1 1.0000 0.3879 0.0836 0.6616 1.0000\n O O1 1.0000 0.6616 0.3879 0.0836 1.0000\n O O2 1.0000 0.0836 0.6616 0.3879 1.0000\n O O3 1.0000 0.6943 0.8535 0.2456 1.0000\n O O4 1.0000 0.2456 0.6943 0.8535 1.0000\n O O5 1.0000 0.8535 0.2456 0.6943 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b2d9ccc9-4866-4e8d-8291-153ff62cadf3", "mp_id": "mp-2241358", "action_prompt": "Change the atom at index 9 into Ga in the cif file. The indices of atoms are started from 0.", "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 Ba2ErMgSbO4GaO\n_chemical_formula_sum \"Ba2 Er1 Mg1 Sb1 O5 Ga1\"\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 0.2883 0.7586 0.7575 1.0000\n O O2 1.0000 0.2298 0.7589 0.2298 1.0000\n O O3 1.0000 0.7581 0.2899 0.7581 1.0000\n O O4 1.0000 0.2299 0.2291 0.7598 1.0000\n Ga Ga1 1.0000 0.7598 0.2291 0.2299 1.0000\n O O5 1.0000 0.7575 0.7586 0.2883 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "edbd8fee-8872-48c8-9ef9-9db70eb49680", "mp_id": "mp-2254", "action_prompt": "Change the atom at index 39 into Kr in the cif file. The indices of atoms are started from 0.", "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 Al16O23Kr\n_chemical_formula_sum \"Al16 O23 Kr1\"\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 0.1569 0.3388 0.4060 1.0000\n O O9 1.0000 0.9813 0.8316 0.6474 1.0000\n O O10 1.0000 0.5201 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 Kr Kr1 1.0000 0.8432 0.3316 0.8804 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4e70b34d-90a1-48fb-9265-ced69b852ccd", "mp_id": "mp-23418", "action_prompt": "Change the atom at index 11 into Lv in the cif file. The indices of atoms are started from 0.", "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 Hg6S4ClLvCl2\n_chemical_formula_sum \"Hg6 S4 Cl3 Lv1\"\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 Lv Lv1 1.0000 0.5000 0.0000 0.4806 1.0000\n Cl Cl2 1.0000 0.0194 0.0194 0.0194 1.0000\n Cl Cl3 1.0000 0.4806 0.5000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "16ebdd87-7dfb-4174-ab60-549964f0bf1d", "mp_id": "mp-23498", "action_prompt": "Change the atom at index 9 into Pa in the cif file. The indices of atoms are started from 0.", "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 Nb4Se4BrPaBr10\n_chemical_formula_sum \"Nb4 Se4 Br11 Pa1\"\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 Pa Pa1 1.0000 0.7758 0.6366 0.5785 1.0000\n Br Br2 1.0000 0.2242 0.6366 0.0785 1.0000\n Br Br3 1.0000 0.2242 0.3634 0.4215 1.0000\n Br Br4 1.0000 0.4308 0.2456 0.6950 1.0000\n Br Br5 1.0000 0.4308 0.7544 0.8050 1.0000\n Br Br6 1.0000 0.5692 0.7544 0.3050 1.0000\n Br Br7 1.0000 0.5692 0.2456 0.1950 1.0000\n Br Br8 1.0000 0.3143 0.1475 0.9600 1.0000\n Br Br9 1.0000 0.6857 0.1475 0.4600 1.0000\n Br Br10 1.0000 0.6857 0.8525 0.0400 1.0000\n Br Br11 1.0000 0.3143 0.8525 0.5400 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b6191389-947e-4a66-b85a-c70e92219698", "mp_id": "mp-23586", "action_prompt": "Change the atom at index 13 into V in the cif file. The indices of atoms are started from 0.", "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 Hg12SVS6Br6Cl2\n_chemical_formula_sum \"Hg12 S7 V1 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 0.1059 0.6323 0.5046 1.0000\n Hg Hg11 1.0000 0.6323 0.1059 0.5046 1.0000\n Hg Hg12 1.0000 0.8941 0.3677 0.4954 1.0000\n S S1 1.0000 0.1762 0.6911 0.2468 1.0000\n V V1 1.0000 0.6911 0.1762 0.2468 1.0000\n S S2 1.0000 0.8238 0.3089 0.7532 1.0000\n S S3 1.0000 0.9523 0.4403 0.2376 1.0000\n S S4 1.0000 0.5597 0.0477 0.7624 1.0000\n S S5 1.0000 0.0477 0.5597 0.7624 1.0000\n S S6 1.0000 0.4403 0.9524 0.2376 1.0000\n S S7 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": "ChangeAtomAction", "problem_id": "397b3468-73b7-4698-8fd2-883531fca401", "mp_id": "mp-23979", "action_prompt": "Change the atom at index 10 into Bi in the cif file. The indices of atoms are started from 0.", "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 K6H2Se2BiSeO16\n_chemical_formula_sum \"K6 H2 Se3 Bi1 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 Bi Bi1 1.0000 0.8876 0.3449 0.5387 1.0000\n Se Se3 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 0.5888 0.6656 0.1186 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": "ChangeAtomAction", "problem_id": "66a4fdfb-76aa-478a-852b-d36b0aacf150", "mp_id": "mp-24037", "action_prompt": "Change the atom at index 9 into Hf in the cif file. The indices of atoms are started from 0.", "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 Co2H7HfH10C6N12\n_chemical_formula_sum \"Co2 H17 Hf1 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 Hf Hf1 1.0000 0.5651 0.6601 0.8393 1.0000\n H H8 1.0000 0.8393 0.5651 0.6601 1.0000\n H H9 1.0000 0.6601 0.8393 0.5651 1.0000\n H H10 1.0000 0.6020 0.2493 0.2740 1.0000\n H H11 1.0000 0.3506 0.5476 0.7990 1.0000\n H H12 1.0000 0.2493 0.2740 0.6020 1.0000\n H H13 1.0000 0.3980 0.7507 0.7260 1.0000\n H H14 1.0000 0.7260 0.3980 0.7507 1.0000\n H H15 1.0000 0.7507 0.7260 0.3980 1.0000\n H H16 1.0000 0.4524 0.2010 0.6494 1.0000\n H H17 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": "ChangeAtomAction", "problem_id": "a3649fd4-7963-4989-b464-60049152363c", "mp_id": "mp-24044", "action_prompt": "Change the atom at index 10 into Fr in the cif file. The indices of atoms are started from 0.", "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 CaH9FrH2Br2O6\n_chemical_formula_sum \"Ca1 H11 Fr1 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 0.1101 0.7746 0.5177 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 Fr Fr1 1.0000 0.7746 0.1101 0.4823 1.0000\n H H10 1.0000 0.8899 0.6645 0.4823 1.0000\n H H11 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": "ChangeAtomAction", "problem_id": "8d7dac6f-e33a-452c-82d9-2c045cdfb144", "mp_id": "mp-24515", "action_prompt": "Change the atom at index 7 into Es in the cif file. The indices of atoms are started from 0.", "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 Rb2Al2H3EsH12N8\n_chemical_formula_sum \"Rb2 Al2 H15 Es1 N8\"\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.0000 0.8254 1.0000\n Rb Rb2 1.0000 0.0000 0.5000 0.1746 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.0000 1.0000\n H H1 1.0000 0.2165 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 Es Es1 1.0000 0.7835 0.7721 0.0143 1.0000\n H H4 1.0000 0.2835 0.2721 0.9857 1.0000\n H H5 1.0000 0.7721 0.2165 0.9857 1.0000\n H H6 1.0000 0.2279 0.7835 0.9857 1.0000\n H H7 1.0000 0.7165 0.7279 0.9857 1.0000\n H H8 1.0000 0.6426 0.3985 0.4205 1.0000\n H H9 1.0000 0.8985 0.8574 0.4205 1.0000\n H H10 1.0000 0.1015 0.1426 0.4205 1.0000\n H H11 1.0000 0.3574 0.6015 0.4205 1.0000\n H H12 1.0000 0.1426 0.8985 0.5795 1.0000\n H H13 1.0000 0.3985 0.3574 0.5795 1.0000\n H H14 1.0000 0.6015 0.6426 0.5795 1.0000\n H H15 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": "ChangeAtomAction", "problem_id": "d5e343a7-0892-4f14-8dff-36b7d3cfa144", "mp_id": "mp-2480", "action_prompt": "Change the atom at index 7 into Ds in the cif file. The indices of atoms are started from 0.", "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 Os4Se3DsSe4\n_chemical_formula_sum \"Os4 Se7 Ds1\"\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 0.3782 0.1218 0.8782 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 Ds Ds1 1.0000 0.6218 0.6218 0.6218 1.0000\n Se Se4 1.0000 0.3782 0.3782 0.3782 1.0000\n Se Se5 1.0000 0.1218 0.6218 0.8782 1.0000\n Se Se6 1.0000 0.8782 0.1218 0.6218 1.0000\n Se Se7 1.0000 0.6218 0.8782 0.1218 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f21ef55c-ffec-489e-9e62-04f3c18f50f5", "mp_id": "mp-25405", "action_prompt": "Change the atom at index 0 into Ir in the cif file. The indices of atoms are started from 0.", "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 IrLiCu2P2O8F2\n_chemical_formula_sum \"Ir1 Li1 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 Ir Ir1 1.0000 0.4330 0.0766 0.8088 1.0000\n Li Li1 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 0.3208 0.1213 0.2529 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "62d35f0f-1e04-4fad-9e38-fdeb44308c52", "mp_id": "mp-25457", "action_prompt": "Change the atom at index 39 into Cu in the cif file. The indices of atoms are started from 0.", "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 Li8Fe4P4C4O19CuO8\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O27 Cu1\"\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 0.2149 0.5998 0.6123 1.0000\n Li Li4 1.0000 0.2149 0.0998 0.1123 1.0000\n Li Li5 1.0000 0.2149 0.3623 0.8498 1.0000\n Li Li6 1.0000 0.2148 0.8623 0.3498 1.0000\n Li Li7 1.0000 0.7852 0.6377 0.1502 1.0000\n Li Li8 1.0000 0.7852 0.1377 0.6502 1.0000\n Fe Fe1 1.0000 0.7861 0.0516 0.3015 1.0000\n Fe Fe2 1.0000 0.2139 0.9484 0.6985 1.0000\n Fe Fe3 1.0000 0.7863 0.5517 0.8014 1.0000\n Fe Fe4 1.0000 0.2137 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 Cu Cu1 1.0000 0.2861 0.6680 0.4180 1.0000\n O O20 1.0000 0.1720 0.8060 0.8630 1.0000\n O O21 1.0000 0.1720 0.3060 0.3630 1.0000\n O O22 1.0000 0.1719 0.6130 0.0560 1.0000\n O O23 1.0000 0.1719 0.1130 0.5560 1.0000\n O O24 1.0000 0.8281 0.3870 0.9440 1.0000\n O O25 1.0000 0.8281 0.8870 0.4440 1.0000\n O O26 1.0000 0.8280 0.1940 0.1370 1.0000\n O O27 1.0000 0.8280 0.6940 0.6370 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c7eae958-af26-4988-b0d9-d397447a5518", "mp_id": "mp-26179", "action_prompt": "Change the atom at index 8 into Ra in the cif file. The indices of atoms are started from 0.", "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 Li2Mn2P4RaO13\n_chemical_formula_sum \"Li2 Mn2 P4 Ra1 O13\"\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 Ra Ra1 1.0000 0.0616 0.9651 0.7584 1.0000\n O O1 1.0000 0.6133 0.9398 0.1372 1.0000\n O O2 1.0000 0.9384 0.0349 0.2416 1.0000\n O O3 1.0000 0.3867 0.0602 0.8628 1.0000\n O O4 1.0000 0.3606 0.2029 0.5304 1.0000\n O O5 1.0000 0.2162 0.3023 0.2435 1.0000\n O O6 1.0000 0.0535 0.3428 0.8410 1.0000\n O O7 1.0000 0.6019 0.3971 0.2210 1.0000\n O O8 1.0000 0.7658 0.3996 0.5519 1.0000\n O O9 1.0000 0.2342 0.6004 0.4481 1.0000\n O O10 1.0000 0.3981 0.6029 0.7790 1.0000\n O O11 1.0000 0.9465 0.6572 0.1590 1.0000\n O O12 1.0000 0.7838 0.6977 0.7565 1.0000\n O O13 1.0000 0.6394 0.7971 0.4696 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1b3841ca-7924-4a7a-8728-82b3316fa6ad", "mp_id": "mp-26270", "action_prompt": "Change the atom at index 17 into Am in the cif file. The indices of atoms are started from 0.", "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 Fe2P8O7AmO16\n_chemical_formula_sum \"Fe2 P8 O23 Am1\"\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 Am Am1 1.0000 0.2080 0.5272 0.0659 1.0000\n O O8 1.0000 0.5272 0.2080 0.5659 1.0000\n O O9 1.0000 0.3587 0.5219 0.6532 1.0000\n O O10 1.0000 0.1239 0.8596 0.8756 1.0000\n O O11 1.0000 0.3569 0.1925 0.8444 1.0000\n O O12 1.0000 0.8485 0.6859 0.3471 1.0000\n O O13 1.0000 0.1404 0.8761 0.6244 1.0000\n O O14 1.0000 0.8596 0.1239 0.3756 1.0000\n O O15 1.0000 0.6812 0.1814 0.9409 1.0000\n O O16 1.0000 0.6431 0.8075 0.1556 1.0000\n O O17 1.0000 0.1814 0.6812 0.4409 1.0000\n O O18 1.0000 0.6413 0.4781 0.3468 1.0000\n O O19 1.0000 0.4728 0.7920 0.4341 1.0000\n O O20 1.0000 0.7920 0.4728 0.9341 1.0000\n O O21 1.0000 0.6859 0.8485 0.8471 1.0000\n O O22 1.0000 0.5219 0.3587 0.1532 1.0000\n O O23 1.0000 0.1515 0.3141 0.6529 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "50e4c5cc-ddc8-4bdb-b7fd-da4a86e8cd13", "mp_id": "mp-2646946", "action_prompt": "Change the atom at index 1 into Fr in the cif file. The indices of atoms are started from 0.", "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 ErFrErB3H12\n_chemical_formula_sum \"Er2 Fr1 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 Fr Fr1 1.0000 0.3359 0.8892 0.6717 1.0000\n Er Er2 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 0.7583 0.6930 0.5166 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "55e2bfaf-b3ad-4c8d-8db8-b8e416da242c", "mp_id": "mp-26612", "action_prompt": "Change the atom at index 35 into In in the cif file. The indices of atoms are started from 0.", "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 Fe6P6O23In\n_chemical_formula_sum \"Fe6 P6 O23 In1\"\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4451 0.3849 0.5273 1.0000\n Fe Fe2 1.0000 0.0602 0.6151 0.0273 1.0000\n Fe Fe3 1.0000 0.6151 0.0602 0.5273 1.0000\n Fe Fe4 1.0000 0.5549 0.9398 0.0273 1.0000\n Fe Fe5 1.0000 0.9398 0.5549 0.5273 1.0000\n Fe Fe6 1.0000 0.3849 0.4451 0.0273 1.0000\n P P1 1.0000 0.6667 0.3333 0.8256 1.0000\n P P2 1.0000 0.3333 0.6667 0.3256 1.0000\n P P3 1.0000 0.6667 0.3333 0.2173 1.0000\n P P4 1.0000 0.3333 0.6667 0.7173 1.0000\n P P5 1.0000 0.0000 0.0000 0.4770 1.0000\n P P6 1.0000 0.0000 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 In In1 1.0000 0.0000 0.0000 0.8194 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "52df1830-8fb7-4ea6-9545-c4bdd571d0e3", "mp_id": "mp-2715259", "action_prompt": "Change the atom at index 73 into Fm in the cif file. The indices of atoms are started from 0.", "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 Na12La8P12O41FmO6\n_chemical_formula_sum \"Na12 La8 P12 O47 Fm1\"\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2425 0.7704 0.9952 1.0000\n Na Na2 1.0000 0.7425 0.7296 0.4952 1.0000\n Na Na3 1.0000 0.7425 0.2704 0.9952 1.0000\n Na Na4 1.0000 0.2425 0.2296 0.4952 1.0000\n Na Na5 1.0000 0.5005 0.0984 0.7347 1.0000\n Na Na6 1.0000 0.5005 0.9016 0.2347 1.0000\n Na Na7 1.0000 0.0005 0.5984 0.7347 1.0000\n Na Na8 1.0000 0.0005 0.4016 0.2347 1.0000\n Na Na9 1.0000 0.8106 0.9341 0.1916 1.0000\n Na Na10 1.0000 0.8106 0.0659 0.6916 1.0000\n Na Na11 1.0000 0.3106 0.4341 0.1916 1.0000\n Na Na12 1.0000 0.3106 0.5659 0.6916 1.0000\n La La1 1.0000 0.1027 0.7670 0.5453 1.0000\n La La2 1.0000 0.8995 0.7503 0.9459 1.0000\n La La3 1.0000 0.8995 0.2497 0.4459 1.0000\n La La4 1.0000 0.1027 0.2330 0.0453 1.0000\n La La5 1.0000 0.6027 0.2670 0.5453 1.0000\n La La6 1.0000 0.3995 0.2503 0.9459 1.0000\n La La7 1.0000 0.3995 0.7497 0.4459 1.0000\n La La8 1.0000 0.6027 0.7330 0.0453 1.0000\n P P1 1.0000 0.9913 0.9336 0.7340 1.0000\n P P2 1.0000 0.9913 0.0664 0.2340 1.0000\n P P3 1.0000 0.4913 0.4336 0.7340 1.0000\n P P4 1.0000 0.4913 0.5664 0.2340 1.0000\n P P5 1.0000 0.3567 0.8993 0.7686 1.0000\n P P6 1.0000 0.6571 0.9131 0.7539 1.0000\n P P7 1.0000 0.6571 0.0869 0.2539 1.0000\n P P8 1.0000 0.3567 0.1007 0.2686 1.0000\n P P9 1.0000 0.8567 0.3993 0.7686 1.0000\n P P10 1.0000 0.1571 0.4131 0.7539 1.0000\n P P11 1.0000 0.1571 0.5869 0.2539 1.0000\n P P12 1.0000 0.8567 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 Fm Fm1 1.0000 0.9095 0.8429 0.7224 1.0000\n O O42 1.0000 0.9095 0.1571 0.2224 1.0000\n O O43 1.0000 0.0706 0.1666 0.2517 1.0000\n O O44 1.0000 0.5706 0.3334 0.7517 1.0000\n O O45 1.0000 0.4095 0.3429 0.7224 1.0000\n O O46 1.0000 0.4095 0.6571 0.2224 1.0000\n O O47 1.0000 0.5706 0.6666 0.2517 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "50bcde50-1ce0-4090-afa6-93df0cedd2ea", "mp_id": "mp-2715379", "action_prompt": "Change the atom at index 47 into Sb in the cif file. The indices of atoms are started from 0.", "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 Na12Hf6Mg2Si4P8O15SbO32\n_chemical_formula_sum \"Na12 Hf6 Mg2 Si4 P8 O47 Sb1\"\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 Sb Sb1 1.0000 0.9426 0.9373 0.0927 1.0000\n O O16 1.0000 0.2566 0.8441 0.7432 1.0000\n O O17 1.0000 0.7451 0.8165 0.7564 1.0000\n O O18 1.0000 0.7417 0.1672 0.2527 1.0000\n O O19 1.0000 0.2582 0.1832 0.2443 1.0000\n O O20 1.0000 0.7566 0.3441 0.7432 1.0000\n O O21 1.0000 0.2451 0.3165 0.7564 1.0000\n O O22 1.0000 0.2417 0.6672 0.2527 1.0000\n O O23 1.0000 0.7582 0.6832 0.2443 1.0000\n O O24 1.0000 0.3595 0.8473 0.6020 1.0000\n O O25 1.0000 0.6488 0.8656 0.9242 1.0000\n O O26 1.0000 0.6449 0.1625 0.4010 1.0000\n O O27 1.0000 0.3545 0.1391 0.0756 1.0000\n O O28 1.0000 0.8595 0.3473 0.6020 1.0000\n O O29 1.0000 0.1488 0.3656 0.9242 1.0000\n O O30 1.0000 0.1449 0.6625 0.4010 1.0000\n O O31 1.0000 0.8545 0.6391 0.0756 1.0000\n O O32 1.0000 0.4522 0.8400 0.9387 1.0000\n O O33 1.0000 0.5408 0.8310 0.5723 1.0000\n O O34 1.0000 0.5465 0.1625 0.0658 1.0000\n O O35 1.0000 0.4642 0.1593 0.4263 1.0000\n O O36 1.0000 0.9522 0.3400 0.9387 1.0000\n O O37 1.0000 0.0408 0.3310 0.5723 1.0000\n O O38 1.0000 0.0465 0.6625 0.0658 1.0000\n O O39 1.0000 0.9642 0.6593 0.4263 1.0000\n O O40 1.0000 0.0782 0.8617 0.7360 1.0000\n O O41 1.0000 0.9281 0.8459 0.7585 1.0000\n O O42 1.0000 0.9147 0.1299 0.2563 1.0000\n O O43 1.0000 0.0698 0.1571 0.2421 1.0000\n O O44 1.0000 0.5782 0.3617 0.7360 1.0000\n O O45 1.0000 0.4281 0.3459 0.7585 1.0000\n O O46 1.0000 0.4147 0.6299 0.2563 1.0000\n O O47 1.0000 0.5698 0.6571 0.2421 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4db7a3be-2d47-4961-aa74-efa5612e27e2", "mp_id": "mp-27286", "action_prompt": "Change the atom at index 31 into Pa in the cif file. The indices of atoms are started from 0.", "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 Ba4Ag24O3PaO12\n_chemical_formula_sum \"Ba4 Ag24 O15 Pa1\"\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.8775 0.5000 1.0000\n Ba Ba2 1.0000 0.2500 0.6225 0.0000 1.0000\n Ba Ba3 1.0000 0.7500 0.1225 0.5000 1.0000\n Ba Ba4 1.0000 0.7500 0.3775 0.0000 1.0000\n Ag Ag1 1.0000 0.2928 0.2379 0.3742 1.0000\n Ag Ag2 1.0000 0.0760 0.5345 0.2631 1.0000\n Ag Ag3 1.0000 0.4240 0.9655 0.7631 1.0000\n Ag Ag4 1.0000 0.0760 0.9655 0.2369 1.0000\n Ag Ag5 1.0000 0.9240 0.0345 0.7631 1.0000\n Ag Ag6 1.0000 0.9240 0.4655 0.7369 1.0000\n Ag Ag7 1.0000 0.5760 0.0345 0.2369 1.0000\n Ag Ag8 1.0000 0.5760 0.4655 0.2631 1.0000\n Ag Ag9 1.0000 0.3985 0.7500 0.2500 1.0000\n Ag Ag10 1.0000 0.1015 0.7500 0.7500 1.0000\n Ag Ag11 1.0000 0.6015 0.2500 0.7500 1.0000\n Ag Ag12 1.0000 0.8985 0.2500 0.2500 1.0000\n Ag Ag13 1.0000 0.2072 0.2379 0.6258 1.0000\n Ag Ag14 1.0000 0.2072 0.2621 0.8742 1.0000\n Ag Ag15 1.0000 0.7072 0.7621 0.6258 1.0000\n Ag Ag16 1.0000 0.7072 0.7379 0.8742 1.0000\n Ag Ag17 1.0000 0.7928 0.7621 0.3742 1.0000\n Ag Ag18 1.0000 0.7928 0.7379 0.1258 1.0000\n Ag Ag19 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag20 1.0000 0.5000 0.0000 0.0000 1.0000\n Ag Ag21 1.0000 0.0000 0.5000 0.5000 1.0000\n Ag Ag22 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag23 1.0000 0.4240 0.5345 0.7369 1.0000\n Ag Ag24 1.0000 0.2928 0.2621 0.1258 1.0000\n O O1 1.0000 0.5773 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 Pa Pa1 1.0000 0.9227 0.1641 0.8943 1.0000\n O O4 1.0000 0.0773 0.6641 0.3943 1.0000\n O O5 1.0000 0.0773 0.8359 0.1057 1.0000\n O O6 1.0000 0.0518 0.0914 0.3705 1.0000\n O O7 1.0000 0.0518 0.4086 0.1295 1.0000\n O O8 1.0000 0.4482 0.0914 0.6295 1.0000\n O O9 1.0000 0.4482 0.4086 0.8705 1.0000\n O O10 1.0000 0.9482 0.9086 0.6295 1.0000\n O O11 1.0000 0.9482 0.5914 0.8705 1.0000\n O O12 1.0000 0.5518 0.9086 0.3705 1.0000\n O O13 1.0000 0.5518 0.5914 0.1295 1.0000\n O O14 1.0000 0.4227 0.6641 0.6057 1.0000\n O O15 1.0000 0.4227 0.8359 0.8943 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8b62f409-e0e8-4e54-8232-db0f98607e46", "mp_id": "mp-27341", "action_prompt": "Change the atom at index 33 into Xe in the cif file. The indices of atoms are started from 0.", "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 B12H21XeH26N12\n_chemical_formula_sum \"B12 H47 Xe1 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 Xe Xe1 1.0000 0.8768 0.1274 0.0749 1.0000\n H H22 1.0000 0.1232 0.3726 0.5749 1.0000\n H H23 1.0000 0.1232 0.6274 0.9251 1.0000\n H H24 1.0000 0.1270 0.7500 0.1192 1.0000\n H H25 1.0000 0.1270 0.2500 0.3808 1.0000\n H H26 1.0000 0.8730 0.2500 0.8808 1.0000\n H H27 1.0000 0.8730 0.7500 0.6192 1.0000\n H H28 1.0000 0.7430 0.7500 0.2049 1.0000\n H H29 1.0000 0.7430 0.2500 0.2951 1.0000\n H H30 1.0000 0.2570 0.2500 0.7951 1.0000\n H H31 1.0000 0.2570 0.7500 0.7049 1.0000\n H H32 1.0000 0.5214 0.6289 0.0551 1.0000\n H H33 1.0000 0.5214 0.3711 0.4449 1.0000\n H H34 1.0000 0.4786 0.1289 0.9449 1.0000\n H H35 1.0000 0.4786 0.8711 0.5551 1.0000\n H H36 1.0000 0.4786 0.3711 0.9449 1.0000\n H H37 1.0000 0.4786 0.6289 0.5551 1.0000\n H H38 1.0000 0.5214 0.8711 0.0551 1.0000\n H H39 1.0000 0.5214 0.1289 0.4449 1.0000\n H H40 1.0000 0.8307 0.5633 0.0873 1.0000\n H H41 1.0000 0.8307 0.4367 0.4127 1.0000\n H H42 1.0000 0.1693 0.0633 0.9127 1.0000\n H H43 1.0000 0.1693 0.9367 0.5873 1.0000\n H H44 1.0000 0.1693 0.4367 0.9127 1.0000\n H H45 1.0000 0.1693 0.5633 0.5873 1.0000\n H H46 1.0000 0.8307 0.9367 0.0873 1.0000\n H H47 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": "ChangeAtomAction", "problem_id": "aae77e6a-3746-4035-80ca-30ea8dd9c3ea", "mp_id": "mp-27383", "action_prompt": "Change the atom at index 24 into Fl in the cif file. The indices of atoms are started from 0.", "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 Nb12Cu4O8FlO23\n_chemical_formula_sum \"Nb12 Cu4 O31 Fl1\"\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 0.7355 0.0080 0.8327 1.0000\n Nb Nb10 1.0000 0.2354 0.9920 0.6673 1.0000\n Nb Nb11 1.0000 0.2646 0.9920 0.1673 1.0000\n Nb Nb12 1.0000 0.7645 0.0080 0.3327 1.0000\n Cu Cu1 1.0000 0.7418 0.2661 0.5778 1.0000\n Cu Cu2 1.0000 0.2418 0.7339 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 Fl Fl1 1.0000 0.5722 0.3516 0.9522 1.0000\n O O9 1.0000 0.0722 0.6484 0.5478 1.0000\n O O10 1.0000 0.4278 0.6484 0.0478 1.0000\n O O11 1.0000 0.9278 0.3516 0.4522 1.0000\n O O12 1.0000 0.0670 0.5027 0.9007 1.0000\n O O13 1.0000 0.5670 0.4973 0.5993 1.0000\n O O14 1.0000 0.9330 0.4973 0.0993 1.0000\n O O15 1.0000 0.4330 0.5027 0.4007 1.0000\n O O16 1.0000 0.9305 0.0835 0.2192 1.0000\n O O17 1.0000 0.4305 0.9165 0.2808 1.0000\n O O18 1.0000 0.0695 0.9165 0.7808 1.0000\n O O19 1.0000 0.5695 0.0835 0.7192 1.0000\n O O20 1.0000 0.9022 0.7338 0.3467 1.0000\n O O21 1.0000 0.4022 0.2662 0.1533 1.0000\n O O22 1.0000 0.0978 0.2662 0.6533 1.0000\n O O23 1.0000 0.5978 0.7338 0.8467 1.0000\n O O24 1.0000 0.0850 0.4156 0.2840 1.0000\n O O25 1.0000 0.5850 0.5844 0.2160 1.0000\n O O26 1.0000 0.9150 0.5844 0.7160 1.0000\n O O27 1.0000 0.4150 0.4156 0.7840 1.0000\n O O28 1.0000 0.5996 0.8480 0.4611 1.0000\n O O29 1.0000 0.0996 0.1520 0.0389 1.0000\n O O30 1.0000 0.4004 0.1520 0.5389 1.0000\n O O31 1.0000 0.9004 0.8480 0.9611 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c96dfb62-0717-40e4-9d45-984af31a829e", "mp_id": "mp-2751271", "action_prompt": "Change the atom at index 5 into W in the cif file. The indices of atoms are started from 0.", "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 La5WCuSb15\n_chemical_formula_sum \"La5 W1 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 W W1 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 0.7520 0.5436 0.2851 1.0000\n Sb Sb6 1.0000 0.2448 0.4655 0.5761 1.0000\n Sb Sb7 1.0000 0.5106 0.9142 0.7186 1.0000\n Sb Sb8 1.0000 0.4852 0.0808 0.1498 1.0000\n Sb Sb9 1.0000 0.0808 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": "ChangeAtomAction", "problem_id": "74f2544d-8cca-4f1f-ae92-a4c8ccca5fd9", "mp_id": "mp-28393", "action_prompt": "Change the atom at index 12 into Np in the cif file. The indices of atoms are started from 0.", "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 P12NpSe15I4\n_chemical_formula_sum \"P12 Np1 Se15 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 Np Np1 1.0000 0.2892 0.8908 0.9682 1.0000\n Se Se1 1.0000 0.7892 0.1092 0.5318 1.0000\n Se Se2 1.0000 0.7108 0.1092 0.0318 1.0000\n Se Se3 1.0000 0.2108 0.8908 0.4682 1.0000\n Se Se4 1.0000 0.8504 0.7454 0.1079 1.0000\n Se Se5 1.0000 0.3504 0.2546 0.3921 1.0000\n Se Se6 1.0000 0.1496 0.2546 0.8921 1.0000\n Se Se7 1.0000 0.6496 0.7454 0.6079 1.0000\n Se Se8 1.0000 0.3262 0.5445 0.1064 1.0000\n Se Se9 1.0000 0.8262 0.4555 0.3936 1.0000\n Se Se10 1.0000 0.6738 0.4555 0.8936 1.0000\n Se Se11 1.0000 0.1738 0.5445 0.6064 1.0000\n Se Se12 1.0000 0.3217 0.6391 0.2214 1.0000\n Se Se13 1.0000 0.8217 0.3609 0.2786 1.0000\n Se Se14 1.0000 0.6783 0.3609 0.7786 1.0000\n Se Se15 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": "ChangeAtomAction", "problem_id": "ede475bd-b578-4867-bf04-a8f0b23fd26d", "mp_id": "mp-28394", "action_prompt": "Change the atom at index 36 into Tb in the cif file. The indices of atoms are started from 0.", "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 Tl16P8Se12TbSe11\n_chemical_formula_sum \"Tl16 P8 Se23 Tb1\"\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 Tb Tb1 1.0000 0.1221 0.6636 0.8574 1.0000\n Se Se13 1.0000 0.6221 0.3364 0.6426 1.0000\n Se Se14 1.0000 0.8779 0.3364 0.1426 1.0000\n Se Se15 1.0000 0.3779 0.6636 0.3574 1.0000\n Se Se16 1.0000 0.7633 0.8705 0.4891 1.0000\n Se Se17 1.0000 0.2633 0.1295 0.0109 1.0000\n Se Se18 1.0000 0.2367 0.1295 0.5109 1.0000\n Se Se19 1.0000 0.7367 0.8705 0.9891 1.0000\n Se Se20 1.0000 0.7239 0.5191 0.9154 1.0000\n Se Se21 1.0000 0.2239 0.4809 0.5846 1.0000\n Se Se22 1.0000 0.2761 0.4809 0.0846 1.0000\n Se Se23 1.0000 0.7761 0.5191 0.4154 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6e17358d-b791-46a2-a759-ced0a5a0e857", "mp_id": "mp-28430", "action_prompt": "Change the atom at index 16 into Ts in the cif file. The indices of atoms are started from 0.", "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 Na8Tb4O4TsO7\n_chemical_formula_sum \"Na8 Tb4 O11 Ts1\"\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 0.0859 0.9141 0.2500 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 Ts Ts1 1.0000 0.4102 0.8771 0.3613 1.0000\n O O5 1.0000 0.1229 0.5898 0.1387 1.0000\n O O6 1.0000 0.5898 0.1229 0.6387 1.0000\n O O7 1.0000 0.8771 0.4102 0.8613 1.0000\n O O8 1.0000 0.6844 0.5147 0.3609 1.0000\n O O9 1.0000 0.5147 0.6844 0.8609 1.0000\n O O10 1.0000 0.3156 0.4853 0.6391 1.0000\n O O11 1.0000 0.4853 0.3156 0.1391 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "54fccce8-61fc-495a-b58e-27a8a0443905", "mp_id": "mp-28450", "action_prompt": "Change the atom at index 7 into Cm in the cif file. The indices of atoms are started from 0.", "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 Li7CmP4O14\n_chemical_formula_sum \"Li7 Cm1 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 Cm Cm1 1.0000 0.0532 0.7549 0.4496 1.0000\n P P1 1.0000 0.4278 0.2144 0.3693 1.0000\n P P2 1.0000 0.5722 0.7856 0.6307 1.0000\n P P3 1.0000 0.2158 0.7772 0.1537 1.0000\n P P4 1.0000 0.7842 0.2228 0.8463 1.0000\n O O1 1.0000 0.4840 0.7414 0.1257 1.0000\n O O2 1.0000 0.9913 0.6008 0.2066 1.0000\n O O3 1.0000 0.0087 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": "ChangeAtomAction", "problem_id": "2ab3dc3b-d639-4085-813b-0f5a6deeee24", "mp_id": "mp-28544", "action_prompt": "Change the atom at index 18 into As in the cif file. The indices of atoms are started from 0.", "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 Sm8Cl10AsClO2\n_chemical_formula_sum \"Sm8 Cl11 As1 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 0.8628 0.1372 0.8898 1.0000\n Cl Cl6 1.0000 0.7255 0.8628 0.3898 1.0000\n Cl Cl7 1.0000 0.5175 0.4825 0.2129 1.0000\n Cl Cl8 1.0000 0.0350 0.5175 0.7129 1.0000\n Cl Cl9 1.0000 0.1372 0.8628 0.3898 1.0000\n Cl Cl10 1.0000 0.2745 0.1372 0.8898 1.0000\n As As1 1.0000 0.8628 0.7255 0.8898 1.0000\n Cl Cl11 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": "ChangeAtomAction", "problem_id": "e0d5dd8a-065a-4702-9757-692ab56b47c1", "mp_id": "mp-28580", "action_prompt": "Change the atom at index 6 into Tb in the cif file. The indices of atoms are started from 0.", "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 Y4N2TbCl5\n_chemical_formula_sum \"Y4 N2 Tb1 Cl5\"\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 Tb Tb1 1.0000 0.9493 0.3539 0.7476 1.0000\n Cl Cl1 1.0000 0.0507 0.6461 0.2524 1.0000\n Cl Cl2 1.0000 0.3368 0.8136 0.5128 1.0000\n Cl Cl3 1.0000 0.6632 0.1864 0.4872 1.0000\n Cl Cl4 1.0000 0.2263 0.6621 0.8853 1.0000\n Cl Cl5 1.0000 0.7737 0.3379 0.1147 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b95f02b-66ca-447a-a1e3-086e98c7dc8d", "mp_id": "mp-28824", "action_prompt": "Change the atom at index 17 into Fe in the cif file. The indices of atoms are started from 0.", "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 Na12Co4OFeO6\n_chemical_formula_sum \"Na12 Co4 O7 Fe1\"\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 0.0000 0.0261 0.6583 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 Fe Fe1 1.0000 0.0000 0.8048 0.5401 1.0000\n O O2 1.0000 0.5000 0.6952 0.0401 1.0000\n O O3 1.0000 0.0000 0.4599 0.1952 1.0000\n O O4 1.0000 0.5000 0.3049 0.9600 1.0000\n O O5 1.0000 0.0000 0.5401 0.8048 1.0000\n O O6 1.0000 0.5000 0.9600 0.3049 1.0000\n O O7 1.0000 0.0000 0.1952 0.4599 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2d8cd87e-3976-478f-8cab-dacec15d0afa", "mp_id": "mp-2901870", "action_prompt": "Change the atom at index 0 into Bk in the cif file. The indices of atoms are started from 0.", "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 BkBr4N2O4\n_chemical_formula_sum \"Bk1 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 Bk Bk1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7508 0.6387 0.6109 1.0000\n Br Br2 1.0000 0.2492 0.3613 0.3891 1.0000\n Br Br3 1.0000 0.6019 0.4399 0.1285 1.0000\n Br Br4 1.0000 0.3981 0.5601 0.8715 1.0000\n N N1 1.0000 0.1022 0.9787 0.5954 1.0000\n N N2 1.0000 0.8978 0.0213 0.4046 1.0000\n O O1 1.0000 0.9359 0.3382 0.0834 1.0000\n O O2 1.0000 0.0641 0.6618 0.9166 1.0000\n O O3 1.0000 0.3547 0.4503 0.1223 1.0000\n O O4 1.0000 0.6453 0.5497 0.8777 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8b08b6fc-a947-4791-90d6-96ba22e2516f", "mp_id": "mp-2911", "action_prompt": "Change the atom at index 2 into V in the cif file. The indices of atoms are started from 0.", "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 Ba2VBa9Sn8P16\n_chemical_formula_sum \"Ba11 V1 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 V V1 1.0000 0.0667 0.7035 0.6881 1.0000\n Ba Ba3 1.0000 0.4333 0.2965 0.1881 1.0000\n Ba Ba4 1.0000 0.5442 0.2319 0.9371 1.0000\n Ba Ba5 1.0000 0.9558 0.7681 0.4371 1.0000\n Ba Ba6 1.0000 0.4558 0.7681 0.0629 1.0000\n Ba Ba7 1.0000 0.0442 0.2319 0.5629 1.0000\n Ba Ba8 1.0000 0.5502 0.1827 0.6948 1.0000\n Ba Ba9 1.0000 0.9498 0.8173 0.1948 1.0000\n Ba Ba10 1.0000 0.4498 0.8173 0.3052 1.0000\n Ba Ba11 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 0.2979 0.9297 0.8197 1.0000\n P P12 1.0000 0.2021 0.0703 0.3197 1.0000\n P P13 1.0000 0.7909 0.9745 0.9437 1.0000\n P P14 1.0000 0.2909 0.9745 0.5563 1.0000\n P P15 1.0000 0.2091 0.0255 0.0563 1.0000\n P P16 1.0000 0.7091 0.0255 0.4437 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "cad617c6-3d06-43bc-8755-542550e8a486", "mp_id": "mp-29144", "action_prompt": "Change the atom at index 15 into Nb in the cif file. The indices of atoms are started from 0.", "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 K2Te4F9NbF8\n_chemical_formula_sum \"K2 Te4 F17 Nb1\"\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 Nb Nb1 1.0000 0.9878 0.7045 0.7632 1.0000\n F F10 1.0000 0.6263 0.0889 0.6848 1.0000\n F F11 1.0000 0.3737 0.9111 0.3152 1.0000\n F F12 1.0000 0.3535 0.5406 0.6430 1.0000\n F F13 1.0000 0.6465 0.4594 0.3570 1.0000\n F F14 1.0000 0.1443 0.9364 0.6360 1.0000\n F F15 1.0000 0.8557 0.0636 0.3640 1.0000\n F F16 1.0000 0.2563 0.2608 0.7455 1.0000\n F F17 1.0000 0.7437 0.7392 0.2545 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4c1400af-82a9-4cb7-a1b7-6d87883bba52", "mp_id": "mp-29412", "action_prompt": "Change the atom at index 36 into Pa in the cif file. The indices of atoms are started from 0.", "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 Ta12Br24PaBr3\n_chemical_formula_sum \"Ta12 Br27 Pa1\"\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 0.9739 0.2224 0.2611 1.0000\n Br Br24 1.0000 0.5261 0.2776 0.7611 1.0000\n Pa Pa1 1.0000 0.2776 0.5261 0.7611 1.0000\n Br Br25 1.0000 0.2224 0.9739 0.2611 1.0000\n Br Br26 1.0000 0.0261 0.7776 0.7389 1.0000\n Br Br27 1.0000 0.4739 0.7224 0.2389 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7657446c-b045-4863-9243-d6ac6362e752", "mp_id": "mp-29415", "action_prompt": "Change the atom at index 7 into Ds in the cif file. The indices of atoms are started from 0.", "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 Cd6PDsCl6\n_chemical_formula_sum \"Cd6 P1 Ds1 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 Ds Ds1 1.0000 0.3333 0.6667 0.8545 1.0000\n Cl Cl1 1.0000 0.3406 0.1702 0.6943 1.0000\n Cl Cl2 1.0000 0.8296 0.6594 0.6943 1.0000\n Cl Cl3 1.0000 0.6594 0.8298 0.3057 1.0000\n Cl Cl4 1.0000 0.1704 0.3406 0.3057 1.0000\n Cl Cl5 1.0000 0.1702 0.8296 0.3057 1.0000\n Cl Cl6 1.0000 0.8298 0.1704 0.6943 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dfcb2f74-55d9-454f-87a9-bc9903af7825", "mp_id": "mp-29755", "action_prompt": "Change the atom at index 16 into Ar in the cif file. The indices of atoms are started from 0.", "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 Ca4Si8O4ArO15\n_chemical_formula_sum \"Ca4 Si8 O19 Ar1\"\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 0.1980 0.7529 0.2206 1.0000\n Si Si7 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si8 1.0000 0.5000 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 Ar Ar1 1.0000 0.6208 0.3047 0.9346 1.0000\n O O5 1.0000 0.3792 0.6953 0.0654 1.0000\n O O6 1.0000 0.2488 0.1003 0.4602 1.0000\n O O7 1.0000 0.7512 0.8997 0.5398 1.0000\n O O8 1.0000 0.0216 0.2266 0.8775 1.0000\n O O9 1.0000 0.9784 0.7734 0.1225 1.0000\n O O10 1.0000 0.8845 0.1900 0.5815 1.0000\n O O11 1.0000 0.1155 0.8100 0.4185 1.0000\n O O12 1.0000 0.2813 0.0038 0.0976 1.0000\n O O13 1.0000 0.7187 0.9962 0.9024 1.0000\n O O14 1.0000 0.1726 0.5018 0.3655 1.0000\n O O15 1.0000 0.8274 0.4982 0.6345 1.0000\n O O16 1.0000 0.0502 0.8424 0.7443 1.0000\n O O17 1.0000 0.9498 0.1576 0.2557 1.0000\n O O18 1.0000 0.4262 0.3006 0.6124 1.0000\n O O19 1.0000 0.5738 0.6994 0.3876 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3a99cf5e-b9f9-48eb-8e97-d24d46b8c96d", "mp_id": "mp-29770", "action_prompt": "Change the atom at index 6 into Hf in the cif file. The indices of atoms are started from 0.", "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 Na3Mn3HfTe6\n_chemical_formula_sum \"Na3 Mn3 Hf1 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 Hf Hf1 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 0.3351 0.9842 0.2625 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": "ChangeAtomAction", "problem_id": "5eafedc6-1c68-4542-a11a-70f93bd081c8", "mp_id": "mp-30305", "action_prompt": "Change the atom at index 20 into Xe in the cif file. The indices of atoms are started from 0.", "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 Sr20XeSrBi20\n_chemical_formula_sum \"Sr21 Xe1 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 Xe Xe1 1.0000 0.4406 0.1898 0.3797 1.0000\n Sr Sr21 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 0.3488 0.0000 1.0000 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": "ChangeAtomAction", "problem_id": "7020244b-160b-42a9-a601-a84a39f2131f", "mp_id": "mp-30320", "action_prompt": "Change the atom at index 7 into S in the cif file. The indices of atoms are started from 0.", "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 Rb4Hf3SF20\n_chemical_formula_sum \"Rb4 Hf3 S1 F20\"\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7958 0.2042 0.5000 1.0000\n Rb Rb2 1.0000 0.7042 0.2958 0.0000 1.0000\n Rb Rb3 1.0000 0.2042 0.7958 0.5000 1.0000\n Rb Rb4 1.0000 0.2958 0.7042 0.0000 1.0000\n Hf Hf1 1.0000 0.6623 0.6623 0.6617 1.0000\n Hf Hf2 1.0000 0.8377 0.8377 0.1617 1.0000\n Hf Hf3 1.0000 0.3377 0.3377 0.3383 1.0000\n S S1 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": "ChangeAtomAction", "problem_id": "10dd240c-427a-449a-a18c-d6d7a1a30240", "mp_id": "mp-30859", "action_prompt": "Change the atom at index 6 into Rb in the cif file. The indices of atoms are started from 0.", "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 Zr6RbZr2Pt11\n_chemical_formula_sum \"Zr8 Rb1 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 Rb Rb1 1.0000 0.3073 0.9046 0.2119 1.0000\n Zr Zr7 1.0000 0.9046 0.6927 0.5973 1.0000\n Zr Zr8 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": "ChangeAtomAction", "problem_id": "936e54ed-b436-4563-a310-782c9270cc36", "mp_id": "mp-30908", "action_prompt": "Change the atom at index 4 into Re in the cif file. The indices of atoms are started from 0.", "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 Ag4ReAgP2Se8\n_chemical_formula_sum \"Ag5 Re1 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 Re Re1 1.0000 0.9655 0.3553 0.0000 1.0000\n Ag Ag5 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 0.8628 0.5916 0.5000 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": "ChangeAtomAction", "problem_id": "cd70e80b-b6ee-4217-993b-ce03093a829e", "mp_id": "mp-31251", "action_prompt": "Change the atom at index 32 into Pb in the cif file. The indices of atoms are started from 0.", "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 Ga8Sb24PbSb7Cl32\n_chemical_formula_sum \"Ga8 Sb31 Pb1 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 Pb Pb1 1.0000 0.7981 0.3384 0.5822 1.0000\n Sb Sb25 1.0000 0.2019 0.8384 0.4178 1.0000\n Sb Sb26 1.0000 0.7019 0.3384 0.0822 1.0000\n Sb Sb27 1.0000 0.2981 0.8384 0.9178 1.0000\n Sb Sb28 1.0000 0.1683 0.4410 0.7110 1.0000\n Sb Sb29 1.0000 0.8317 0.9410 0.2890 1.0000\n Sb Sb30 1.0000 0.3317 0.4410 0.2110 1.0000\n Sb Sb31 1.0000 0.6683 0.9410 0.7890 1.0000\n Cl Cl1 1.0000 0.5383 0.9044 0.4971 1.0000\n Cl Cl2 1.0000 0.4617 0.4044 0.5029 1.0000\n Cl Cl3 1.0000 0.9617 0.9044 0.9971 1.0000\n Cl Cl4 1.0000 0.0383 0.4044 0.0029 1.0000\n Cl Cl5 1.0000 0.3463 0.3766 0.8777 1.0000\n Cl Cl6 1.0000 0.6537 0.8766 0.1223 1.0000\n Cl Cl7 1.0000 0.1537 0.3766 0.3777 1.0000\n Cl Cl8 1.0000 0.8463 0.8766 0.6223 1.0000\n Cl Cl9 1.0000 0.6015 0.2249 0.8014 1.0000\n Cl Cl10 1.0000 0.3985 0.7249 0.1986 1.0000\n Cl Cl11 1.0000 0.8985 0.2249 0.3014 1.0000\n Cl Cl12 1.0000 0.1015 0.7249 0.6986 1.0000\n Cl Cl13 1.0000 0.3253 0.1077 0.4477 1.0000\n Cl Cl14 1.0000 0.6747 0.6077 0.5523 1.0000\n Cl Cl15 1.0000 0.1747 0.1077 0.9477 1.0000\n Cl Cl16 1.0000 0.8253 0.6077 0.0523 1.0000\n Cl Cl17 1.0000 0.5110 0.1173 0.6167 1.0000\n Cl Cl18 1.0000 0.4890 0.6173 0.3833 1.0000\n Cl Cl19 1.0000 0.9890 0.1173 0.1167 1.0000\n Cl Cl20 1.0000 0.0110 0.6173 0.8833 1.0000\n Cl Cl21 1.0000 0.6793 0.1384 0.4454 1.0000\n Cl Cl22 1.0000 0.3207 0.6384 0.5546 1.0000\n Cl Cl23 1.0000 0.8207 0.1384 0.9454 1.0000\n Cl Cl24 1.0000 0.1793 0.6384 0.0546 1.0000\n Cl Cl25 1.0000 0.5111 0.4517 0.7123 1.0000\n Cl Cl26 1.0000 0.4889 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": "ChangeAtomAction", "problem_id": "388837d0-469d-4731-a734-82c7b4eb1a55", "mp_id": "mp-31314", "action_prompt": "Change the atom at index 10 into Hs in the cif file. The indices of atoms are started from 0.", "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 K10HsK5P8Se24\n_chemical_formula_sum \"K15 Hs1 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 Hs Hs1 1.0000 0.7103 0.1684 0.5622 1.0000\n K K11 1.0000 0.8964 0.2850 0.2933 1.0000\n K K12 1.0000 0.3964 0.2150 0.7067 1.0000\n K K13 1.0000 0.1036 0.7150 0.7067 1.0000\n K K14 1.0000 0.4350 0.6769 0.8129 1.0000\n K K15 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 0.4921 0.5712 0.5682 1.0000\n Se Se1 1.0000 0.6766 0.4528 0.3900 1.0000\n Se Se2 1.0000 0.1766 0.0472 0.6100 1.0000\n Se Se3 1.0000 0.3234 0.5472 0.6100 1.0000\n Se Se4 1.0000 0.8234 0.9528 0.3900 1.0000\n Se Se5 1.0000 0.4656 0.1953 0.4683 1.0000\n Se Se6 1.0000 0.9656 0.3047 0.5317 1.0000\n Se Se7 1.0000 0.5344 0.8047 0.5317 1.0000\n Se Se8 1.0000 0.0344 0.6953 0.4683 1.0000\n Se Se9 1.0000 0.4010 0.5319 0.3228 1.0000\n Se Se10 1.0000 0.9010 0.9681 0.6772 1.0000\n Se Se11 1.0000 0.5990 0.4681 0.6772 1.0000\n Se Se12 1.0000 0.0990 0.0319 0.3228 1.0000\n Se Se13 1.0000 0.0845 0.4982 0.1836 1.0000\n Se Se14 1.0000 0.5845 0.0018 0.8164 1.0000\n Se Se15 1.0000 0.9155 0.5018 0.8164 1.0000\n Se Se16 1.0000 0.4155 0.9982 0.1836 1.0000\n Se Se17 1.0000 0.9710 0.1940 0.0402 1.0000\n Se Se18 1.0000 0.4710 0.3060 0.9598 1.0000\n Se Se19 1.0000 0.0290 0.8060 0.9598 1.0000\n Se Se20 1.0000 0.5290 0.6940 0.0402 1.0000\n Se Se21 1.0000 0.8096 0.5193 0.0985 1.0000\n Se Se22 1.0000 0.3096 0.9807 0.9015 1.0000\n Se Se23 1.0000 0.1904 0.4807 0.9015 1.0000\n Se Se24 1.0000 0.6904 0.0193 0.0985 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "85215b04-26ef-48d2-904a-7c6e467be0fd", "mp_id": "mp-3138", "action_prompt": "Change the atom at index 23 into Zn in the cif file. The indices of atoms are started from 0.", "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 Na16Sn2Sb5ZnSb2\n_chemical_formula_sum \"Na16 Sn2 Sb7 Zn1\"\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 0.4797 0.0203 0.0203 1.0000\n Na Na13 1.0000 0.0203 0.4797 0.4797 1.0000\n Na Na14 1.0000 0.0203 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 Zn Zn1 1.0000 0.8615 0.4154 0.8615 1.0000\n Sb Sb6 1.0000 0.8615 0.8615 0.4154 1.0000\n Sb Sb7 1.0000 0.3885 0.8344 0.3885 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b2847f62-ec5b-43d7-bd23-dd1904c3da18", "mp_id": "mp-31394", "action_prompt": "Change the atom at index 34 into Es in the cif file. The indices of atoms are started from 0.", "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 Ca28Sn6EsSn17\n_chemical_formula_sum \"Ca28 Sn23 Es1\"\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 0.8304 0.8258 0.5215 1.0000\n Ca Ca23 1.0000 0.1696 0.1742 0.0215 1.0000\n Ca Ca24 1.0000 0.6696 0.3258 0.4785 1.0000\n Ca Ca25 1.0000 0.6658 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 Es Es1 1.0000 0.5003 0.0555 0.5581 1.0000\n Sn Sn7 1.0000 0.0003 0.4445 0.9419 1.0000\n Sn Sn8 1.0000 0.8414 0.0248 0.0991 1.0000\n Sn Sn9 1.0000 0.3414 0.4752 0.4009 1.0000\n Sn Sn10 1.0000 0.6586 0.5248 0.9009 1.0000\n Sn Sn11 1.0000 0.1586 0.9752 0.5991 1.0000\n Sn Sn12 1.0000 0.1586 0.9752 0.9009 1.0000\n Sn Sn13 1.0000 0.6586 0.5248 0.5991 1.0000\n Sn Sn14 1.0000 0.3414 0.4752 0.0991 1.0000\n Sn Sn15 1.0000 0.8414 0.0248 0.4009 1.0000\n Sn Sn16 1.0000 0.7931 0.8867 0.7500 1.0000\n Sn Sn17 1.0000 0.2931 0.6133 0.7500 1.0000\n Sn Sn18 1.0000 0.7069 0.3867 0.2500 1.0000\n Sn Sn19 1.0000 0.2069 0.1133 0.2500 1.0000\n Sn Sn20 1.0000 0.5419 0.1353 0.7500 1.0000\n Sn Sn21 1.0000 0.0419 0.3647 0.7500 1.0000\n Sn Sn22 1.0000 0.9581 0.6353 0.2500 1.0000\n Sn Sn23 1.0000 0.4581 0.8647 0.2500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6f6c6280-3fe3-421c-95c9-a536b3a1dd3d", "mp_id": "mp-3205", "action_prompt": "Change the atom at index 0 into Eu in the cif file. The indices of atoms are started from 0.", "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 EuCaC2O6\n_chemical_formula_sum \"Eu1 Ca1 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 Eu Eu1 1.0000 0.6075 0.5000 0.0000 1.0000\n Ca Ca1 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 0.6877 0.0000 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": "ChangeAtomAction", "problem_id": "5eb2f62f-4cfd-42c1-9687-837c4f27e6d3", "mp_id": "mp-3216726", "action_prompt": "Change the atom at index 7 into Tm in the cif file. The indices of atoms are started from 0.", "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 Yb4MnS2TmS4\n_chemical_formula_sum \"Yb4 Mn1 S6 Tm1\"\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 Tm Tm1 1.0000 0.3408 0.3408 0.0507 1.0000\n S S3 1.0000 0.6604 0.6604 0.9479 1.0000\n S S4 1.0000 0.0374 0.0374 0.2219 1.0000\n S S5 1.0000 0.9621 0.9621 0.7856 1.0000\n S S6 1.0000 0.4933 0.4933 0.5015 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b4eda29-3928-4a04-8fe6-b9fe0e1a9bd1", "mp_id": "mp-32528", "action_prompt": "Change the atom at index 3 into Rn in the cif file. The indices of atoms are started from 0.", "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 Li3RnLi2V6P8O32\n_chemical_formula_sum \"Li5 Rn1 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 Rn Rn1 1.0000 0.1312 0.8417 0.8288 1.0000\n Li Li4 1.0000 0.8586 0.6386 0.4221 1.0000\n Li Li5 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 0.1362 0.3072 0.9676 1.0000\n O O14 1.0000 0.8722 0.4856 0.6055 1.0000\n O O15 1.0000 0.6294 0.9865 0.3583 1.0000\n O O16 1.0000 0.5785 0.3868 0.6549 1.0000\n O O17 1.0000 0.1910 0.3648 0.2226 1.0000\n O O18 1.0000 0.6417 0.6816 0.5351 1.0000\n O O19 1.0000 0.3667 0.5051 0.8962 1.0000\n O O20 1.0000 0.3538 0.8071 0.2168 1.0000\n O O21 1.0000 0.8667 0.4949 0.1038 1.0000\n O O22 1.0000 0.3037 0.8697 0.4664 1.0000\n O O23 1.0000 0.8053 0.1441 0.0294 1.0000\n O O24 1.0000 0.1956 0.3554 0.7261 1.0000\n O O25 1.0000 0.6351 0.9969 0.8481 1.0000\n O O26 1.0000 0.6910 0.6352 0.7774 1.0000\n O O27 1.0000 0.3053 0.8559 0.9706 1.0000\n O O28 1.0000 0.0785 0.6132 0.3451 1.0000\n O O29 1.0000 0.9250 0.8952 0.4059 1.0000\n O O30 1.0000 0.9301 0.8993 0.9079 1.0000\n O O31 1.0000 0.1294 0.0135 0.6417 1.0000\n O O32 1.0000 0.3722 0.5144 0.3945 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "633da043-cf47-43ec-adde-dddacc6ac2c8", "mp_id": "mp-3316", "action_prompt": "Change the atom at index 2 into Ni in the cif file. The indices of atoms are started from 0.", "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 Ba2NiCeO6\n_chemical_formula_sum \"Ba2 Ni1 Ce1 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 Ni Ni1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ce Ce1 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": "ChangeAtomAction", "problem_id": "5b7ff2fe-bf16-43d9-89ef-cd1a6cfef441", "mp_id": "mp-33325", "action_prompt": "Change the atom at index 4 into Rn in the cif file. The indices of atoms are started from 0.", "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 Mg4RnMg3Fe16O32\n_chemical_formula_sum \"Mg7 Rn1 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 Rn Rn1 1.0000 0.8750 0.8750 0.3752 1.0000\n Mg Mg5 1.0000 0.9999 0.9999 0.5004 1.0000\n Mg Mg6 1.0000 0.6253 0.6253 0.1257 1.0000\n Mg Mg7 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 0.3748 0.8748 0.3753 1.0000\n Fe Fe12 1.0000 0.1200 0.6270 0.1256 1.0000\n Fe Fe13 1.0000 0.6270 0.1200 0.1256 1.0000\n Fe Fe14 1.0000 0.4022 0.4022 0.2825 1.0000\n Fe Fe15 1.0000 0.5000 0.5000 0.9972 1.0000\n Fe Fe16 1.0000 0.1526 0.1526 0.0304 1.0000\n O O1 1.0000 0.6800 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": "ChangeAtomAction", "problem_id": "a6c7b118-b811-4aa7-872d-892289092d50", "mp_id": "mp-34185", "action_prompt": "Change the atom at index 6 into Th in the cif file. The indices of atoms are started from 0.", "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 Ca2Pr4ThS7\n_chemical_formula_sum \"Ca2 Pr4 Th1 S7\"\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 Th Th1 1.0000 0.4842 0.2313 0.1068 1.0000\n S S1 1.0000 0.6256 0.0187 0.7529 1.0000\n S S2 1.0000 0.7687 0.8756 0.2529 1.0000\n S S3 1.0000 0.1273 0.3744 0.3932 1.0000\n S S4 1.0000 0.2658 0.8727 0.2471 1.0000\n S S5 1.0000 0.6227 0.5158 0.7471 1.0000\n S S6 1.0000 0.1244 0.3773 0.8932 1.0000\n S S7 1.0000 0.9813 0.7342 0.6068 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "142c7298-4f8d-482f-8f1f-59d36410ad36", "mp_id": "mp-3538", "action_prompt": "Change the atom at index 14 into P in the cif file. The indices of atoms are started from 0.", "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 Hg14PHg9Te8O48\n_chemical_formula_sum \"Hg23 P1 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 P P1 1.0000 0.6679 0.9199 0.3370 1.0000\n Hg Hg15 1.0000 0.5801 0.2480 0.4171 1.0000\n Hg Hg16 1.0000 0.2480 0.4171 0.5802 1.0000\n Hg Hg17 1.0000 0.2520 0.8321 0.1691 1.0000\n Hg Hg18 1.0000 0.3309 0.1630 0.0829 1.0000\n Hg Hg19 1.0000 0.3370 0.6679 0.9199 1.0000\n Hg Hg20 1.0000 0.1691 0.2520 0.8321 1.0000\n Hg Hg21 1.0000 0.1630 0.0829 0.3309 1.0000\n Hg Hg22 1.0000 0.9199 0.3370 0.6678 1.0000\n Hg Hg23 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 0.4896 0.8512 0.8519 1.0000\n O O2 1.0000 0.0009 0.6488 0.1385 1.0000\n O O3 1.0000 0.0104 0.8623 0.3615 1.0000\n O O4 1.0000 0.6377 0.6480 0.4992 1.0000\n O O5 1.0000 0.6480 0.4992 0.6377 1.0000\n O O6 1.0000 0.8520 0.4896 0.8511 1.0000\n O O7 1.0000 0.6488 0.1385 0.0008 1.0000\n O O8 1.0000 0.3615 0.0104 0.8623 1.0000\n O O9 1.0000 0.8511 0.8520 0.4896 1.0000\n O O10 1.0000 0.1385 0.0008 0.6488 1.0000\n O O11 1.0000 0.8624 0.3615 0.0104 1.0000\n O O12 1.0000 0.4992 0.6377 0.6480 1.0000\n O O13 1.0000 0.5104 0.1489 0.1480 1.0000\n O O14 1.0000 0.9993 0.3511 0.8615 1.0000\n O O15 1.0000 0.9896 0.1377 0.6385 1.0000\n O O16 1.0000 0.3623 0.3520 0.5008 1.0000\n O O17 1.0000 0.3520 0.5008 0.3623 1.0000\n O O18 1.0000 0.1481 0.5103 0.1488 1.0000\n O O19 1.0000 0.3511 0.8615 0.9992 1.0000\n O O20 1.0000 0.5009 0.6489 0.1381 1.0000\n O O21 1.0000 0.6385 0.9896 0.1376 1.0000\n O O22 1.0000 0.8615 0.9992 0.3511 1.0000\n O O23 1.0000 0.1378 0.6385 0.9896 1.0000\n O O24 1.0000 0.5008 0.3623 0.3520 1.0000\n O O25 1.0000 0.1381 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": "ChangeAtomAction", "problem_id": "06fa0834-adc5-4aa6-b4cf-7cfe3bc64025", "mp_id": "mp-36310", "action_prompt": "Change the atom at index 11 into Tl in the cif file. The indices of atoms are started from 0.", "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 Al4Cr2S5TlS2\n_chemical_formula_sum \"Al4 Cr2 S7 Tl1\"\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 0.2579 0.0147 1.0000\n Tl Tl1 1.0000 0.7432 0.7285 0.4853 1.0000\n S S6 1.0000 0.2725 0.2587 0.0138 1.0000\n S S7 1.0000 0.7449 0.2587 0.4862 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9f92a707-f8aa-41dc-a02f-d7767ee4714e", "mp_id": "mp-36484", "action_prompt": "Change the atom at index 37 into Mn in the cif file. The indices of atoms are started from 0.", "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 V16Ni4O17MnO12\n_chemical_formula_sum \"V16 Ni4 O29 Mn1\"\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 Mn Mn1 1.0000 0.5688 0.7602 0.5885 1.0000\n O O18 1.0000 0.4312 0.2398 0.4115 1.0000\n O O19 1.0000 0.1293 0.2586 0.6518 1.0000\n O O20 1.0000 0.0334 0.2225 0.5115 1.0000\n O O21 1.0000 0.5702 0.3775 0.6904 1.0000\n O O22 1.0000 0.4581 0.3380 0.5482 1.0000\n O O23 1.0000 0.1704 0.3623 0.7853 1.0000\n O O24 1.0000 0.0404 0.8227 0.6084 1.0000\n O O25 1.0000 0.7414 0.8707 0.8482 1.0000\n O O26 1.0000 0.6377 0.8297 0.7147 1.0000\n O O27 1.0000 0.1773 0.9596 0.8916 1.0000\n O O28 1.0000 0.0559 0.9441 0.7500 1.0000\n O O29 1.0000 0.6225 0.4298 0.8096 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "be587f2c-48d9-4665-b39d-0cca2bbca3b7", "mp_id": "mp-4419", "action_prompt": "Change the atom at index 3 into No in the cif file. The indices of atoms are started from 0.", "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 Na2NbNoO6\n_chemical_formula_sum \"Na2 Nb1 No1 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 No No1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8011 0.6989 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": "ChangeAtomAction", "problem_id": "baa8cee8-8f5f-481c-8123-3a6f97f3d85e", "mp_id": "mp-4421", "action_prompt": "Change the atom at index 10 into F in the cif file. The indices of atoms are started from 0.", "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 La4Ta4O2FO13\n_chemical_formula_sum \"La4 Ta4 O15 F1\"\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 F F1 1.0000 0.4900 0.6648 0.8641 1.0000\n O O3 1.0000 0.9900 0.3352 0.6359 1.0000\n O O4 1.0000 0.9837 0.3818 0.1685 1.0000\n O O5 1.0000 0.4837 0.6182 0.3315 1.0000\n O O6 1.0000 0.0163 0.6182 0.8315 1.0000\n O O7 1.0000 0.5163 0.3818 0.6685 1.0000\n O O8 1.0000 0.8366 0.1674 0.9474 1.0000\n O O9 1.0000 0.3366 0.8326 0.5526 1.0000\n O O10 1.0000 0.1634 0.8326 0.0526 1.0000\n O O11 1.0000 0.6634 0.1674 0.4474 1.0000\n O O12 1.0000 0.4167 0.0532 0.7913 1.0000\n O O13 1.0000 0.9167 0.9468 0.7087 1.0000\n O O14 1.0000 0.5833 0.9468 0.2087 1.0000\n O O15 1.0000 0.0833 0.0532 0.2913 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fa1d77c8-e6d7-4c5e-9cae-ae12c6f653bb", "mp_id": "mp-504149", "action_prompt": "Change the atom at index 14 into Ge in the cif file. The indices of atoms are started from 0.", "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 Fe12P2GeP9O48\n_chemical_formula_sum \"Fe12 P11 Ge1 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 Ge Ge1 1.0000 0.8281 0.1595 0.4094 1.0000\n P P3 1.0000 0.8304 0.5256 0.0808 1.0000\n P P4 1.0000 0.3340 0.1813 0.2351 1.0000\n P P5 1.0000 0.3304 0.4744 0.4192 1.0000\n P P6 1.0000 0.1696 0.4744 0.9192 1.0000\n P P7 1.0000 0.6719 0.1595 0.9094 1.0000\n P P8 1.0000 0.1719 0.8405 0.5906 1.0000\n P P9 1.0000 0.6696 0.5256 0.5808 1.0000\n P P10 1.0000 0.1660 0.1813 0.7351 1.0000\n P P11 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 0.4971 0.7805 0.8005 1.0000\n O O46 1.0000 0.9984 0.6001 0.0569 1.0000\n O O47 1.0000 0.7435 0.5463 0.0016 1.0000\n O O48 1.0000 0.3400 0.7061 0.0625 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dc9a199a-637e-4beb-8013-df2056146f77", "mp_id": "mp-504509", "action_prompt": "Change the atom at index 20 into Al in the cif file. The indices of atoms are started from 0.", "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 V6Fe6O8AlO15\n_chemical_formula_sum \"V6 Fe6 O23 Al1\"\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 Al Al1 1.0000 0.4515 0.7389 0.3599 1.0000\n O O9 1.0000 0.5485 0.2611 0.6401 1.0000\n O O10 1.0000 0.7615 0.8682 0.2630 1.0000\n O O11 1.0000 0.2385 0.1318 0.7370 1.0000\n O O12 1.0000 0.5252 0.1258 0.2166 1.0000\n O O13 1.0000 0.4748 0.8742 0.7834 1.0000\n O O14 1.0000 0.1506 0.8733 0.1767 1.0000\n O O15 1.0000 0.8494 0.1267 0.8233 1.0000\n O O16 1.0000 0.3574 0.7283 0.0189 1.0000\n O O17 1.0000 0.6426 0.2717 0.9811 1.0000\n O O18 1.0000 0.2633 0.2980 0.0365 1.0000\n O O19 1.0000 0.7367 0.7020 0.9635 1.0000\n O O20 1.0000 0.9506 0.1487 0.1527 1.0000\n O O21 1.0000 0.0494 0.8513 0.8473 1.0000\n O O22 1.0000 0.0548 0.5286 0.1476 1.0000\n O O23 1.0000 0.9452 0.4714 0.8524 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "17f478c3-9ec3-497e-9f20-8de64cb6a28c", "mp_id": "mp-505074", "action_prompt": "Change the atom at index 0 into Cn in the cif file. The indices of atoms are started from 0.", "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 CnV3As8H16O36\n_chemical_formula_sum \"Cn1 V3 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 Cn Cn1 1.0000 0.0000 0.5000 0.1970 1.0000\n V V1 1.0000 0.5000 0.0000 0.3030 1.0000\n V V2 1.0000 0.5000 0.0000 0.8030 1.0000\n V V3 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 0.1720 0.0412 0.0531 1.0000\n H H3 1.0000 0.8280 0.9588 0.0531 1.0000\n H H4 1.0000 0.5412 0.3280 0.0531 1.0000\n H H5 1.0000 0.0412 0.1720 0.4469 1.0000\n H H6 1.0000 0.9588 0.8280 0.4469 1.0000\n H H7 1.0000 0.6720 0.4588 0.4469 1.0000\n H H8 1.0000 0.3280 0.5412 0.4469 1.0000\n H H9 1.0000 0.0412 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": "ChangeAtomAction", "problem_id": "ad86ffc2-0afa-4ab5-9777-185148e6c71e", "mp_id": "mp-505217", "action_prompt": "Change the atom at index 24 into Tc in the cif file. The indices of atoms are started from 0.", "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 Co8P4H4O8TcO11\n_chemical_formula_sum \"Co8 P4 H4 O19 Tc1\"\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 0.9135 0.3532 1.0000\n O O8 1.0000 0.5000 0.0865 0.6468 1.0000\n Tc Tc1 1.0000 0.2087 0.2334 0.3485 1.0000\n O O9 1.0000 0.2087 0.7666 0.6515 1.0000\n O O10 1.0000 0.2913 0.7334 0.1515 1.0000\n O O11 1.0000 0.2913 0.2666 0.8485 1.0000\n O O12 1.0000 0.7913 0.7666 0.6515 1.0000\n O O13 1.0000 0.7913 0.2334 0.3485 1.0000\n O O14 1.0000 0.7087 0.2666 0.8485 1.0000\n O O15 1.0000 0.7087 0.7334 0.1515 1.0000\n O O16 1.0000 0.5000 0.3847 0.1244 1.0000\n O O17 1.0000 0.5000 0.6153 0.8756 1.0000\n O O18 1.0000 0.0000 0.8847 0.3756 1.0000\n O O19 1.0000 0.0000 0.1153 0.6244 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b9a8b6f4-93ee-4b25-9126-813c24807f7e", "mp_id": "mp-505540", "action_prompt": "Change the atom at index 8 into H in the cif file. The indices of atoms are started from 0.", "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 Ti4As4HRh3\n_chemical_formula_sum \"Ti4 As4 H1 Rh3\"\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 H H1 1.0000 0.7500 0.1430 0.9357 1.0000\n Rh Rh1 1.0000 0.2500 0.8570 0.0643 1.0000\n Rh Rh2 1.0000 0.2500 0.3570 0.4357 1.0000\n Rh Rh3 1.0000 0.7500 0.6430 0.5643 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7bec1610-dc53-476a-b019-d27d41fc99eb", "mp_id": "mp-505573", "action_prompt": "Change the atom at index 11 into Sm in the cif file. The indices of atoms are started from 0.", "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 Zr11SmV12C4\n_chemical_formula_sum \"Zr11 Sm1 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 Sm Sm1 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 0.5216 0.8261 0.8261 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": "ChangeAtomAction", "problem_id": "a9695be7-b16c-4d27-b060-32aa5fa636ca", "mp_id": "mp-505766", "action_prompt": "Change the atom at index 1 into Na in the cif file. The indices of atoms are started from 0.", "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 SrNaCo2O6\n_chemical_formula_sum \"Sr1 Na1 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 Na Na1 1.0000 0.2500 0.5000 0.2500 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2500 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": "ChangeAtomAction", "problem_id": "0f03916b-af60-4f88-a82d-66c6dffcd837", "mp_id": "mp-510544", "action_prompt": "Change the atom at index 14 into Fe in the cif file. The indices of atoms are started from 0.", "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 Sr2Sm4Nb4O4FeO13\n_chemical_formula_sum \"Sr2 Sm4 Nb4 O17 Fe1\"\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 Fe Fe1 1.0000 0.7055 0.0151 0.8873 1.0000\n O O5 1.0000 0.2945 0.9849 0.3873 1.0000\n O O6 1.0000 0.2547 0.7370 0.7555 1.0000\n O O7 1.0000 0.7453 0.2630 0.2555 1.0000\n O O8 1.0000 0.2630 0.7453 0.2555 1.0000\n O O9 1.0000 0.7370 0.2547 0.7555 1.0000\n O O10 1.0000 0.9141 0.0425 0.6367 1.0000\n O O11 1.0000 0.0859 0.9575 0.1367 1.0000\n O O12 1.0000 0.9575 0.0859 0.1367 1.0000\n O O13 1.0000 0.0425 0.9141 0.6367 1.0000\n O O14 1.0000 0.5652 0.3841 0.6853 1.0000\n O O15 1.0000 0.4348 0.6159 0.1853 1.0000\n O O16 1.0000 0.6159 0.4348 0.1853 1.0000\n O O17 1.0000 0.3841 0.5652 0.6853 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ebf74946-81f0-4190-b63a-c3945422bc92", "mp_id": "mp-510717", "action_prompt": "Change the atom at index 22 into Ho in the cif file. The indices of atoms are started from 0.", "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 Ba2Co9O11HoO2\n_chemical_formula_sum \"Ba2 Co9 O13 Ho1\"\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 0.3952 0.3952 0.8425 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 Ho Ho1 1.0000 0.6778 0.2168 0.2168 1.0000\n O O12 1.0000 0.2168 0.2168 0.6778 1.0000\n O O13 1.0000 0.2168 0.6778 0.2168 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0dad00d3-60dc-482d-9f8a-21b00fab4eb6", "mp_id": "mp-5151", "action_prompt": "Change the atom at index 6 into Fr in the cif file. The indices of atoms are started from 0.", "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 Cd6FrCdGe2S12\n_chemical_formula_sum \"Cd7 Fr1 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 Fr Fr1 1.0000 0.0727 0.2860 0.1427 1.0000\n Cd Cd7 1.0000 0.2860 0.0727 0.6427 1.0000\n Ge Ge1 1.0000 0.1315 0.6771 0.8900 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": "ChangeAtomAction", "problem_id": "ba35a5e8-717f-45a7-bae5-e5dea03a3920", "mp_id": "mp-530379", "action_prompt": "Change the atom at index 38 into U in the cif file. The indices of atoms are started from 0.", "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 Tb16Ti8O14UO25\n_chemical_formula_sum \"Tb16 Ti8 O39 U1\"\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 U U1 1.0000 0.8335 0.8002 0.5460 1.0000\n O O15 1.0000 0.5296 0.4910 0.3639 1.0000\n O O16 1.0000 0.1676 0.6978 0.1995 1.0000\n O O17 1.0000 0.9479 0.0190 0.6214 1.0000\n O O18 1.0000 0.8140 0.3249 0.7860 1.0000\n O O19 1.0000 0.6276 0.1458 0.4656 1.0000\n O O20 1.0000 0.0204 0.9447 0.8901 1.0000\n O O21 1.0000 0.3901 0.8816 0.3237 1.0000\n O O22 1.0000 0.8846 0.2450 0.0323 1.0000\n O O23 1.0000 0.9985 0.0233 0.3705 1.0000\n O O24 1.0000 0.3532 0.8286 0.5395 1.0000\n O O25 1.0000 0.2210 0.1600 0.4495 1.0000\n O O26 1.0000 0.5110 0.4143 0.6125 1.0000\n O O27 1.0000 0.4646 0.4946 0.8806 1.0000\n O O28 1.0000 0.1685 0.1715 0.7014 1.0000\n O O29 1.0000 0.6661 0.6672 0.9599 1.0000\n O O30 1.0000 0.3584 0.8328 0.7862 1.0000\n O O31 1.0000 0.0071 0.5039 0.8686 1.0000\n O O32 1.0000 0.1402 0.6435 0.6866 1.0000\n O O33 1.0000 0.6582 0.6999 0.4486 1.0000\n O O34 1.0000 0.7030 0.6746 0.6752 1.0000\n O O35 1.0000 0.8044 0.8925 0.7636 1.0000\n O O36 1.0000 0.2573 0.1459 0.9369 1.0000\n O O37 1.0000 0.4889 0.0591 0.6107 1.0000\n O O38 1.0000 0.6678 0.1284 0.9559 1.0000\n O O39 1.0000 0.3790 0.3093 0.7620 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e78c5786-7040-447b-8d1d-2e12083c3bda", "mp_id": "mp-530850", "action_prompt": "Change the atom at index 17 into Sb in the cif file. The indices of atoms are started from 0.", "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 Ta16CuSbCu6O48\n_chemical_formula_sum \"Ta16 Cu7 Sb1 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 Sb Sb1 1.0000 0.5000 0.0000 0.2520 1.0000\n Cu Cu2 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu3 1.0000 0.5000 0.0000 0.7480 1.0000\n Cu Cu4 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu5 1.0000 0.0000 0.5000 0.2488 1.0000\n Cu Cu6 1.0000 0.0000 0.5000 0.7512 1.0000\n Cu Cu7 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 0.8193 0.3102 0.2494 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": "ChangeAtomAction", "problem_id": "a6137803-59cd-4fad-b9ce-8f79bf6290c1", "mp_id": "mp-540740", "action_prompt": "Change the atom at index 13 into Sb in the cif file. The indices of atoms are started from 0.", "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 Sr4Tb8FeSbFe6O28\n_chemical_formula_sum \"Sr4 Tb8 Fe7 Sb1 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 Sb Sb1 1.0000 0.2417 0.7583 0.8991 1.0000\n Fe Fe2 1.0000 0.7583 0.2417 0.8991 1.0000\n Fe Fe3 1.0000 0.7583 0.2417 0.1009 1.0000\n Fe Fe4 1.0000 0.2417 0.7583 0.1009 1.0000\n Fe Fe5 1.0000 0.7417 0.7417 0.3991 1.0000\n Fe Fe6 1.0000 0.2583 0.2583 0.6009 1.0000\n Fe Fe7 1.0000 0.7417 0.7417 0.6009 1.0000\n O O1 1.0000 0.7049 0.7049 0.5000 1.0000\n O O2 1.0000 0.7951 0.2049 0.0000 1.0000\n O O3 1.0000 0.2049 0.7951 0.0000 1.0000\n O O4 1.0000 0.2951 0.2951 0.5000 1.0000\n O O5 1.0000 0.1856 0.1856 0.2896 1.0000\n O O6 1.0000 0.3144 0.6856 0.7896 1.0000\n O O7 1.0000 0.6856 0.3144 0.7896 1.0000\n O O8 1.0000 0.6856 0.3144 0.2104 1.0000\n O O9 1.0000 0.3144 0.6856 0.2104 1.0000\n O O10 1.0000 0.8144 0.8144 0.2896 1.0000\n O O11 1.0000 0.1856 0.1856 0.7104 1.0000\n O O12 1.0000 0.8144 0.8144 0.7104 1.0000\n O O13 1.0000 0.0000 0.5000 0.1125 1.0000\n O O14 1.0000 0.0000 0.5000 0.6125 1.0000\n O O15 1.0000 0.5000 0.0000 0.3875 1.0000\n O O16 1.0000 0.5000 0.0000 0.8875 1.0000\n O O17 1.0000 0.0000 0.5000 0.8875 1.0000\n O O18 1.0000 0.0000 0.5000 0.3875 1.0000\n O O19 1.0000 0.5000 0.0000 0.6125 1.0000\n O O20 1.0000 0.5000 0.0000 0.1125 1.0000\n O O21 1.0000 0.0000 0.0000 0.1311 1.0000\n O O22 1.0000 0.5000 0.5000 0.6311 1.0000\n O O23 1.0000 0.5000 0.5000 0.3689 1.0000\n O O24 1.0000 0.0000 0.0000 0.8689 1.0000\n O O25 1.0000 0.0000 0.0000 0.4098 1.0000\n O O26 1.0000 0.5000 0.5000 0.9098 1.0000\n O O27 1.0000 0.5000 0.5000 0.0902 1.0000\n O O28 1.0000 0.0000 0.0000 0.5902 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c2764e92-900b-4db7-b9f5-27acfd8d3c98", "mp_id": "mp-540798", "action_prompt": "Change the atom at index 30 into Cn in the cif file. The indices of atoms are started from 0.", "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 S6N4O20CnO7\n_chemical_formula_sum \"S6 N4 O27 Cn1\"\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 0.5321 0.3451 0.7273 1.0000\n O O4 1.0000 0.3451 0.5321 0.2273 1.0000\n O O5 1.0000 0.6864 0.6799 0.5995 1.0000\n O O6 1.0000 0.6799 0.6864 0.0995 1.0000\n O O7 1.0000 0.3205 0.3130 0.7918 1.0000\n O O8 1.0000 0.3130 0.3205 0.2918 1.0000\n O O9 1.0000 0.9398 0.3609 0.4577 1.0000\n O O10 1.0000 0.3609 0.9398 0.9577 1.0000\n O O11 1.0000 0.6369 0.0611 0.6134 1.0000\n O O12 1.0000 0.0611 0.6369 0.1134 1.0000\n O O13 1.0000 0.9403 0.3620 0.7776 1.0000\n O O14 1.0000 0.3620 0.9403 0.2776 1.0000\n O O15 1.0000 0.6410 0.0580 0.9334 1.0000\n O O16 1.0000 0.0580 0.6410 0.4334 1.0000\n O O17 1.0000 0.7318 0.2684 0.9509 1.0000\n O O18 1.0000 0.2684 0.7318 0.4509 1.0000\n O O19 1.0000 0.8962 0.1039 0.6628 1.0000\n O O20 1.0000 0.1039 0.8962 0.1628 1.0000\n Cn Cn1 1.0000 0.2708 0.9151 0.6561 1.0000\n O O21 1.0000 0.9151 0.2708 0.1561 1.0000\n O O22 1.0000 0.0853 0.7286 0.7509 1.0000\n O O23 1.0000 0.7286 0.0853 0.2509 1.0000\n O O24 1.0000 0.3374 0.0830 0.5892 1.0000\n O O25 1.0000 0.0830 0.3374 0.0892 1.0000\n O O26 1.0000 0.9173 0.6622 0.7996 1.0000\n O O27 1.0000 0.6622 0.9173 0.2996 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "dd9b57d3-1f35-4896-b2da-fdff515554aa", "mp_id": "mp-540938", "action_prompt": "Change the atom at index 0 into Si in the cif file. The indices of atoms are started from 0.", "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 SiPb4I2F8\n_chemical_formula_sum \"Si1 Pb4 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 Si Si1 1.0000 0.9940 0.9940 0.9940 1.0000\n Pb Pb1 1.0000 0.6113 0.6113 0.6113 1.0000\n Pb Pb2 1.0000 0.5227 0.5227 0.5227 1.0000\n Pb Pb3 1.0000 0.8067 0.8067 0.8067 1.0000\n Pb Pb4 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 0.4810 0.4810 0.4810 1.0000\n F F5 1.0000 0.1203 0.1203 0.1203 1.0000\n F F6 1.0000 0.9525 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": "ChangeAtomAction", "problem_id": "69292db7-0e1d-42f9-a5e6-789ad35bf928", "mp_id": "mp-540977", "action_prompt": "Change the atom at index 4 into Ho in the cif file. The indices of atoms are started from 0.", "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 Bi4HoBi5I2O14\n_chemical_formula_sum \"Bi9 Ho1 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 0.7951 0.7951 0.3682 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 Ho Ho1 1.0000 0.4691 0.4691 0.3642 1.0000\n Bi Bi5 1.0000 0.5309 0.5309 0.6358 1.0000\n Bi Bi6 1.0000 0.1223 0.1223 0.4086 1.0000\n Bi Bi7 1.0000 0.8777 0.8777 0.5914 1.0000\n Bi Bi8 1.0000 0.7392 0.7392 0.1313 1.0000\n Bi Bi9 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": "ChangeAtomAction", "problem_id": "9e6b8a77-03f6-4d0a-8e0a-dc690c53ca73", "mp_id": "mp-541595", "action_prompt": "Change the atom at index 27 into Pa in the cif file. The indices of atoms are started from 0.", "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 Co12W12N3Pa\n_chemical_formula_sum \"Co12 W12 N3 Pa1\"\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 0.0052 0.3316 0.3316 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 Pa Pa1 1.0000 0.6250 0.6250 0.6250 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a966a286-5110-4eea-a544-c4666bcd1432", "mp_id": "mp-541619", "action_prompt": "Change the atom at index 3 into Fe in the cif file. The indices of atoms are started from 0.", "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 Na3FeNa4Te4O12\n_chemical_formula_sum \"Na7 Fe1 Te4 O12\"\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4122 0.7545 0.1405 1.0000\n Na Na2 1.0000 0.9122 0.2455 0.3595 1.0000\n Na Na3 1.0000 0.5878 0.2455 0.8595 1.0000\n Fe Fe1 1.0000 0.0878 0.7545 0.6405 1.0000\n Na Na4 1.0000 0.2455 0.2559 0.4048 1.0000\n Na Na5 1.0000 0.7455 0.7441 0.0952 1.0000\n Na Na6 1.0000 0.7545 0.7441 0.5952 1.0000\n Na Na7 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": "ChangeAtomAction", "problem_id": "23ed3a47-fba0-4274-b201-e022034d7e5f", "mp_id": "mp-541894", "action_prompt": "Change the atom at index 3 into Fm in the cif file. The indices of atoms are started from 0.", "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 Pr3FmCo6Ge10\n_chemical_formula_sum \"Pr3 Fm1 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 Fm Fm1 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 0.9427 0.5986 0.3441 1.0000\n Ge Ge6 1.0000 0.0573 0.4014 0.6559 1.0000\n Ge Ge7 1.0000 0.7455 0.9014 0.8441 1.0000\n Ge Ge8 1.0000 0.2545 0.0986 0.1559 1.0000\n Ge Ge9 1.0000 0.5000 0.7500 0.2500 1.0000\n Ge Ge10 1.0000 0.5000 0.2500 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2adaee4d-d21e-4c9c-81bd-3a000e881114", "mp_id": "mp-541991", "action_prompt": "Change the atom at index 31 into Mn in the cif file. The indices of atoms are started from 0.", "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 Cu6Mo6O19MnO4\n_chemical_formula_sum \"Cu6 Mo6 O23 Mn1\"\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 0.6566 0.0806 0.9167 1.0000\n O O6 1.0000 0.6624 0.8507 0.6829 1.0000\n O O7 1.0000 0.7464 0.4308 0.9386 1.0000\n O O8 1.0000 0.7519 0.1433 0.2255 1.0000\n O O9 1.0000 0.9036 0.5510 0.2546 1.0000\n O O10 1.0000 0.2481 0.8567 0.7745 1.0000\n O O11 1.0000 0.0964 0.4490 0.7454 1.0000\n O O12 1.0000 0.8454 0.7081 0.5125 1.0000\n O O13 1.0000 0.0111 0.1014 0.6908 1.0000\n O O14 1.0000 0.3434 0.9194 0.0833 1.0000\n O O15 1.0000 0.2536 0.5692 0.0614 1.0000\n O O16 1.0000 0.4611 0.3029 0.0829 1.0000\n O O17 1.0000 0.2734 0.7273 0.4933 1.0000\n O O18 1.0000 0.5389 0.6971 0.9171 1.0000\n O O19 1.0000 0.7266 0.2727 0.5067 1.0000\n Mn Mn1 1.0000 0.9545 0.7270 0.8668 1.0000\n O O20 1.0000 0.3376 0.1493 0.3171 1.0000\n O O21 1.0000 0.4416 0.4998 0.3418 1.0000\n O O22 1.0000 0.0455 0.2730 0.1332 1.0000\n O O23 1.0000 0.1546 0.2919 0.4875 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ab223dcb-a9a6-4fcb-8fc2-f8dedfd0b59c", "mp_id": "mp-542024", "action_prompt": "Change the atom at index 5 into Ni in the cif file. The indices of atoms are started from 0.", "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 Sc4GaNiB4Rh10\n_chemical_formula_sum \"Sc4 Ga1 Ni1 B4 Rh10\"\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.8251 0.3251 0.0000 1.0000\n Sc Sc2 1.0000 0.3251 0.1749 0.0000 1.0000\n Sc Sc3 1.0000 0.6749 0.8251 0.0000 1.0000\n Sc Sc4 1.0000 0.1749 0.6749 0.0000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni1 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": "ChangeAtomAction", "problem_id": "7943a2fd-a5c5-43f0-81a0-77c109389fc7", "mp_id": "mp-542151", "action_prompt": "Change the atom at index 12 into Ra in the cif file. The indices of atoms are started from 0.", "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 V4Ni6O2RaO13\n_chemical_formula_sum \"V4 Ni6 O15 Ra1\"\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 Ra Ra1 1.0000 0.0002 0.9996 0.7544 1.0000\n O O3 1.0000 0.9998 0.0004 0.2456 1.0000\n O O4 1.0000 0.7527 0.4946 0.7684 1.0000\n O O5 1.0000 0.2473 0.5054 0.2316 1.0000\n O O6 1.0000 0.7473 0.5054 0.2684 1.0000\n O O7 1.0000 0.2527 0.4946 0.7316 1.0000\n O O8 1.0000 0.3560 0.7630 0.4970 1.0000\n O O9 1.0000 0.1189 0.2371 0.5030 1.0000\n O O10 1.0000 0.1440 0.2370 0.9971 1.0000\n O O11 1.0000 0.3811 0.7629 0.0030 1.0000\n O O12 1.0000 0.6440 0.2370 0.5030 1.0000\n O O13 1.0000 0.8811 0.7629 0.4970 1.0000\n O O14 1.0000 0.8560 0.7630 0.0029 1.0000\n O O15 1.0000 0.6189 0.2371 0.9970 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "980e16bf-8480-432b-a149-8c4544490e50", "mp_id": "mp-542342", "action_prompt": "Change the atom at index 5 into Pm in the cif file. The indices of atoms are started from 0.", "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 Dy5PmDy4Ga6\n_chemical_formula_sum \"Dy9 Pm1 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 0.5000 0.5000 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 Pm Pm1 1.0000 0.5226 0.6827 0.7053 1.0000\n Dy Dy6 1.0000 0.1827 0.0226 0.7053 1.0000\n Dy Dy7 1.0000 0.0226 0.5226 0.7053 1.0000\n Dy Dy8 1.0000 0.6827 0.1827 0.7053 1.0000\n Dy Dy9 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": "ChangeAtomAction", "problem_id": "f17a0bca-1309-4d94-abf6-b3d3313912ce", "mp_id": "mp-542435", "action_prompt": "Change the atom at index 20 into H in the cif file. The indices of atoms are started from 0.", "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 Li20HLi3Sc8N16\n_chemical_formula_sum \"Li23 H1 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 0.0049 0.0423 0.7680 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 H H1 1.0000 0.2632 0.0374 0.4951 1.0000\n Li Li21 1.0000 0.7680 0.0049 0.0423 1.0000\n Li Li22 1.0000 0.0374 0.4951 0.2632 1.0000\n Li Li23 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": "ChangeAtomAction", "problem_id": "cf9d64e2-eb9e-4f8f-9713-b1e04be77998", "mp_id": "mp-542448", "action_prompt": "Change the atom at index 5 into Ir in the cif file. The indices of atoms are started from 0.", "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 Cs5IrCs6Ga4Se12\n_chemical_formula_sum \"Cs11 Ir1 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 Ir Ir1 1.0000 0.6931 0.8697 0.9140 1.0000\n Cs Cs6 1.0000 0.8069 0.8697 0.4140 1.0000\n Cs Cs7 1.0000 0.3069 0.1303 0.0860 1.0000\n Cs Cs8 1.0000 0.6287 0.3784 0.4856 1.0000\n Cs Cs9 1.0000 0.1287 0.6216 0.0144 1.0000\n Cs Cs10 1.0000 0.3713 0.6216 0.5144 1.0000\n Cs Cs11 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": "ChangeAtomAction", "problem_id": "429016e8-9956-45dc-9aa7-e4f0cfca72fb", "mp_id": "mp-542812", "action_prompt": "Change the atom at index 4 into Cl in the cif file. The indices of atoms are started from 0.", "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 Ga4ClGaTe6\n_chemical_formula_sum \"Ga5 Cl1 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 Cl Cl1 1.0000 0.5623 0.1245 0.0831 1.0000\n Ga Ga5 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": "ChangeAtomAction", "problem_id": "0c8a93ec-fe2c-4172-b0b5-37b4c0eb7da6", "mp_id": "mp-543036", "action_prompt": "Change the atom at index 14 into Kr in the cif file. The indices of atoms are started from 0.", "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 K4Dy4P6KrP9O48\n_chemical_formula_sum \"K4 Dy4 P15 Kr1 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 Kr Kr1 1.0000 0.8903 0.3009 0.0218 1.0000\n P P7 1.0000 0.3903 0.6991 0.4782 1.0000\n P P8 1.0000 0.9090 0.8908 0.7572 1.0000\n P P9 1.0000 0.4090 0.1092 0.7428 1.0000\n P P10 1.0000 0.0910 0.1092 0.2428 1.0000\n P P11 1.0000 0.5910 0.8908 0.2572 1.0000\n P P12 1.0000 0.6712 0.8232 0.6366 1.0000\n P P13 1.0000 0.1712 0.1768 0.8634 1.0000\n P P14 1.0000 0.3288 0.1768 0.3634 1.0000\n P P15 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 0.9527 0.7680 0.9039 1.0000\n O O26 1.0000 0.4527 0.2320 0.5961 1.0000\n O O27 1.0000 0.0473 0.2320 0.0961 1.0000\n O O28 1.0000 0.5473 0.7680 0.4039 1.0000\n O O29 1.0000 0.3249 0.9755 0.7582 1.0000\n O O30 1.0000 0.8249 0.0245 0.7418 1.0000\n O O31 1.0000 0.6751 0.0245 0.2418 1.0000\n O O32 1.0000 0.1751 0.9755 0.2582 1.0000\n O O33 1.0000 0.0418 0.9271 0.6735 1.0000\n O O34 1.0000 0.5418 0.0729 0.8265 1.0000\n O O35 1.0000 0.9582 0.0729 0.3265 1.0000\n O O36 1.0000 0.4582 0.9271 0.1735 1.0000\n O O37 1.0000 0.7923 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": "ChangeAtomAction", "problem_id": "54155050-a8fa-4bbf-8146-e18a3d86024e", "mp_id": "mp-543042", "action_prompt": "Change the atom at index 37 into Ag in the cif file. The indices of atoms are started from 0.", "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 Sc4P4H16O13AgO10\n_chemical_formula_sum \"Sc4 P4 H16 O23 Ag1\"\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 0.3182 0.9154 0.7490 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 Ag Ag1 1.0000 0.5005 0.2970 0.3249 1.0000\n O O14 1.0000 0.9995 0.2970 0.8249 1.0000\n O O15 1.0000 0.4995 0.7030 0.6751 1.0000\n O O16 1.0000 0.4598 0.8211 0.2858 1.0000\n O O17 1.0000 0.9598 0.1789 0.2142 1.0000\n O O18 1.0000 0.5402 0.1789 0.7142 1.0000\n O O19 1.0000 0.0402 0.8211 0.7858 1.0000\n O O20 1.0000 0.3537 0.3855 0.0602 1.0000\n O O21 1.0000 0.8537 0.6145 0.4398 1.0000\n O O22 1.0000 0.6463 0.6145 0.9398 1.0000\n O O23 1.0000 0.1463 0.3855 0.5602 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d5c265cb-7061-4267-aa62-c1d43ec0bd96", "mp_id": "mp-554174", "action_prompt": "Change the atom at index 24 into C in the cif file. The indices of atoms are started from 0.", "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 Ca8P8H8CH23O44\n_chemical_formula_sum \"Ca8 P8 H31 C1 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 C C1 1.0000 0.6733 0.6127 0.1297 1.0000\n H H9 1.0000 0.4259 0.8027 0.4882 1.0000\n H H10 1.0000 0.9230 0.7870 0.9892 1.0000\n H H11 1.0000 0.5133 0.2419 0.5440 1.0000\n H H12 1.0000 0.1706 0.2826 0.7540 1.0000\n H H13 1.0000 0.8129 0.5337 0.1350 1.0000\n H H14 1.0000 0.5741 0.1973 0.5118 1.0000\n H H15 1.0000 0.9867 0.2419 0.0440 1.0000\n H H16 1.0000 0.8294 0.7174 0.2460 1.0000\n H H17 1.0000 0.6871 0.5337 0.6350 1.0000\n H H18 1.0000 0.0133 0.7581 0.9560 1.0000\n H H19 1.0000 0.9259 0.1973 0.0118 1.0000\n H H20 1.0000 0.5566 0.5197 0.6035 1.0000\n H H21 1.0000 0.4434 0.4803 0.3965 1.0000\n H H22 1.0000 0.3129 0.4663 0.3650 1.0000\n H H23 1.0000 0.3294 0.2826 0.2540 1.0000\n H H24 1.0000 0.4867 0.7581 0.4560 1.0000\n H H25 1.0000 0.4230 0.2130 0.5108 1.0000\n H H26 1.0000 0.0566 0.4803 0.8965 1.0000\n H H27 1.0000 0.9434 0.5197 0.1035 1.0000\n H H28 1.0000 0.8267 0.6127 0.6297 1.0000\n H H29 1.0000 0.2676 0.3830 0.8047 1.0000\n H H30 1.0000 0.6706 0.7174 0.7460 1.0000\n H H31 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": "ChangeAtomAction", "problem_id": "a056d801-9bd5-4fad-8f4d-385644a66f9c", "mp_id": "mp-554264", "action_prompt": "Change the atom at index 92 into At in the cif file. The indices of atoms are started from 0.", "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 Ba12Tb8P16S56AtS7\n_chemical_formula_sum \"Ba12 Tb8 P16 S63 At1\"\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 0.6115 0.9008 0.9829 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 At At1 1.0000 0.4360 0.2697 0.1512 1.0000\n S S57 1.0000 0.0640 0.7303 0.6512 1.0000\n S S58 1.0000 0.1143 0.1059 0.8503 1.0000\n S S59 1.0000 0.0692 0.3883 0.8530 1.0000\n S S60 1.0000 0.3857 0.8941 0.3503 1.0000\n S S61 1.0000 0.7917 0.1132 0.8087 1.0000\n S S62 1.0000 0.3203 0.8311 0.9318 1.0000\n S S63 1.0000 0.8203 0.8311 0.5682 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "89667682-5905-41e9-9d54-88769289573b", "mp_id": "mp-554383", "action_prompt": "Change the atom at index 18 into Pu in the cif file. The indices of atoms are started from 0.", "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 Na8Si8O2PuO17\n_chemical_formula_sum \"Na8 Si8 O19 Pu1\"\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 0.0985 0.1894 0.3080 1.0000\n Na Na5 1.0000 0.0713 0.5653 0.7267 1.0000\n Na Na6 1.0000 0.5713 0.9347 0.2267 1.0000\n Na Na7 1.0000 0.5985 0.8106 0.6920 1.0000\n Na Na8 1.0000 0.5985 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 Pu Pu1 1.0000 0.5791 0.6658 0.1511 1.0000\n O O3 1.0000 0.0791 0.8342 0.6511 1.0000\n O O4 1.0000 0.0791 0.3342 0.8489 1.0000\n O O5 1.0000 0.5880 0.0290 0.8131 1.0000\n O O6 1.0000 0.0841 0.2510 0.0716 1.0000\n O O7 1.0000 0.6901 0.5286 0.4612 1.0000\n O O8 1.0000 0.4730 0.4423 0.9861 1.0000\n O O9 1.0000 0.0880 0.4710 0.3131 1.0000\n O O10 1.0000 0.5841 0.7490 0.9284 1.0000\n O O11 1.0000 0.9730 0.5577 0.0139 1.0000\n O O12 1.0000 0.6901 0.0286 0.0388 1.0000\n O O13 1.0000 0.0841 0.7510 0.4284 1.0000\n O O14 1.0000 0.4730 0.9423 0.5139 1.0000\n O O15 1.0000 0.5880 0.5290 0.6869 1.0000\n O O16 1.0000 0.5841 0.2490 0.5716 1.0000\n O O17 1.0000 0.0880 0.9710 0.1869 1.0000\n O O18 1.0000 0.5791 0.1658 0.3489 1.0000\n O O19 1.0000 0.1901 0.4714 0.5388 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f0e5a24a-d963-4f64-b9a0-5c7099fda814", "mp_id": "mp-554799", "action_prompt": "Change the atom at index 0 into Db in the cif file. The indices of atoms are started from 0.", "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 DbVF8\n_chemical_formula_sum \"Db1 V1 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 Db Db1 1.0000 0.5000 0.5000 0.0000 1.0000\n V V1 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 0.8099 0.3470 0.9098 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4839e0c4-62f5-475e-8f9b-bcf73286b2f0", "mp_id": "mp-554818", "action_prompt": "Change the atom at index 7 into Au in the cif file. The indices of atoms are started from 0.", "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 K2Te5AuO12F2\n_chemical_formula_sum \"K2 Te5 Au1 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 0.6472 0.8785 0.3655 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 Au Au1 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": "ChangeAtomAction", "problem_id": "7a086b03-9acc-47ed-8d2d-f9194dcd8f58", "mp_id": "mp-555198", "action_prompt": "Change the atom at index 27 into Pm in the cif file. The indices of atoms are started from 0.", "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 Na2V12O13PmO8\n_chemical_formula_sum \"Na2 V12 O21 Pm1\"\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 Pm Pm1 1.0000 0.1695 0.8305 0.4273 1.0000\n O O14 1.0000 0.8305 0.1695 0.5727 1.0000\n O O15 1.0000 0.6667 0.3333 0.0866 1.0000\n O O16 1.0000 0.6610 0.8305 0.0727 1.0000\n O O17 1.0000 0.8305 0.6610 0.9273 1.0000\n O O18 1.0000 0.3390 0.1695 0.5727 1.0000\n O O19 1.0000 0.3333 0.6667 0.9134 1.0000\n O O20 1.0000 0.6667 0.3333 0.4134 1.0000\n O O21 1.0000 0.8668 0.7337 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6e350c82-036b-4ab9-b34a-b8e0f98ac2a1", "mp_id": "mp-555534", "action_prompt": "Change the atom at index 11 into S in the cif file. The indices of atoms are started from 0.", "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 K8Mn2MoSMo6O30\n_chemical_formula_sum \"K8 Mn2 Mo7 S1 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 S S1 1.0000 0.6751 0.0171 0.6398 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.1422 1.0000\n Mo Mo3 1.0000 0.6580 0.6751 0.3602 1.0000\n Mo Mo4 1.0000 0.6667 0.3333 0.8578 1.0000\n Mo Mo5 1.0000 0.3420 0.3249 0.6398 1.0000\n Mo Mo6 1.0000 0.3249 0.9829 0.3602 1.0000\n Mo Mo7 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": "ChangeAtomAction", "problem_id": "5eb5f15b-3c5e-4d52-bf8c-377fcdd06ff5", "mp_id": "mp-555790", "action_prompt": "Change the atom at index 13 into Yb in the cif file. The indices of atoms are started from 0.", "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 Tl4C6O3YbO4\n_chemical_formula_sum \"Tl4 C6 O7 Yb1\"\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 Yb Yb1 1.0000 0.4366 0.7405 0.4336 1.0000\n O O4 1.0000 0.9941 0.5816 0.2449 1.0000\n O O5 1.0000 0.2595 0.5634 0.5664 1.0000\n O O6 1.0000 0.8585 0.9647 0.5352 1.0000\n O O7 1.0000 0.7915 0.7950 0.0090 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "27295426-8948-420e-9b88-3040de95cb11", "mp_id": "mp-556185", "action_prompt": "Change the atom at index 9 into Mt in the cif file. The indices of atoms are started from 0.", "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 Rb2Na2Ti2O3MtO2\n_chemical_formula_sum \"Rb2 Na2 Ti2 O5 Mt1\"\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 0.0516 0.9484 0.7500 1.0000\n O O1 1.0000 0.7774 0.7952 0.9979 1.0000\n O O2 1.0000 0.2048 0.2226 0.5021 1.0000\n O O3 1.0000 0.7896 0.2104 0.2500 1.0000\n Mt Mt1 1.0000 0.2226 0.2048 0.0021 1.0000\n O O4 1.0000 0.7952 0.7774 0.4979 1.0000\n O O5 1.0000 0.2104 0.7896 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2f523aa4-27d5-400b-8e36-5fc546c420f4", "mp_id": "mp-556236", "action_prompt": "Change the atom at index 8 into Te in the cif file. The indices of atoms are started from 0.", "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 Na6Ce2TeCeC8O24F2\n_chemical_formula_sum \"Na6 Ce3 Te1 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 Te Te1 1.0000 0.3333 0.6667 0.8546 1.0000\n Ce Ce3 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 0.3749 0.1875 0.8245 1.0000\n O O11 1.0000 0.8125 0.6251 0.8245 1.0000\n O O12 1.0000 0.8535 0.1465 0.0624 1.0000\n O O13 1.0000 0.1875 0.3749 0.3245 1.0000\n O O14 1.0000 0.1875 0.8125 0.3245 1.0000\n O O15 1.0000 0.3749 0.1875 0.6755 1.0000\n O O16 1.0000 0.1875 0.3749 0.1755 1.0000\n O O17 1.0000 0.8125 0.6251 0.6755 1.0000\n O O18 1.0000 0.8535 0.7069 0.4376 1.0000\n O O19 1.0000 0.2931 0.1465 0.4376 1.0000\n O O20 1.0000 0.8535 0.1465 0.4376 1.0000\n O O21 1.0000 0.7069 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": "ChangeAtomAction", "problem_id": "7cca0ae7-6424-4118-9a92-eaa31e3b58ed", "mp_id": "mp-556319", "action_prompt": "Change the atom at index 2 into Nb in the cif file. The indices of atoms are started from 0.", "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 Si2NbSiO8\n_chemical_formula_sum \"Si3 Nb1 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 Nb Nb1 1.0000 0.1507 0.5069 0.8254 1.0000\n Si Si3 1.0000 0.6518 0.5070 0.5274 1.0000\n O O1 1.0000 0.2282 0.2776 0.9895 1.0000\n O O2 1.0000 0.3926 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": "ChangeAtomAction", "problem_id": "52c34de6-c932-4dfa-bb02-049cf7273391", "mp_id": "mp-556404", "action_prompt": "Change the atom at index 21 into K in the cif file. The indices of atoms are started from 0.", "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 Na16Mn5KMn2P8O32F8\n_chemical_formula_sum \"Na16 Mn7 K1 P8 O32 F8\"\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2359 0.9206 0.6665 1.0000\n Na Na2 1.0000 0.2359 0.1645 0.1720 1.0000\n Na Na3 1.0000 0.7594 0.3347 0.3362 1.0000\n Na Na4 1.0000 0.2641 0.1645 0.6720 1.0000\n Na Na5 1.0000 0.7359 0.0794 0.8335 1.0000\n Na Na6 1.0000 0.2594 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 K K1 1.0000 0.7277 0.5771 0.3240 1.0000\n Mn Mn6 1.0000 0.7723 0.5771 0.8240 1.0000\n Mn Mn7 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": "ChangeAtomAction", "problem_id": "3bc56681-4f28-4e1e-8a80-13287d81376d", "mp_id": "mp-557059", "action_prompt": "Change the atom at index 56 into In in the cif file. The indices of atoms are started from 0.", "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 Rb16Sn16S24InS39\n_chemical_formula_sum \"Rb16 Sn16 S63 In1\"\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 In In1 1.0000 0.1011 0.1446 0.1764 1.0000\n S S25 1.0000 0.2777 0.8390 0.4235 1.0000\n S S26 1.0000 0.9354 0.8764 0.0088 1.0000\n S S27 1.0000 0.6418 0.3012 0.9378 1.0000\n S S28 1.0000 0.4366 0.1216 0.8602 1.0000\n S S29 1.0000 0.3989 0.1446 0.6764 1.0000\n S S30 1.0000 0.4639 0.1275 0.1693 1.0000\n S S31 1.0000 0.6418 0.8012 0.0622 1.0000\n S S32 1.0000 0.2677 0.3309 0.7774 1.0000\n S S33 1.0000 0.5634 0.8784 0.1398 1.0000\n S S34 1.0000 0.9639 0.8725 0.3307 1.0000\n S S35 1.0000 0.7323 0.1691 0.7774 1.0000\n S S36 1.0000 0.2677 0.8309 0.2226 1.0000\n S S37 1.0000 0.4639 0.6275 0.8307 1.0000\n S S38 1.0000 0.7223 0.6610 0.4235 1.0000\n S S39 1.0000 0.2223 0.3390 0.0765 1.0000\n S S40 1.0000 0.1555 0.2075 0.9211 1.0000\n S S41 1.0000 0.2777 0.3390 0.5765 1.0000\n S S42 1.0000 0.0646 0.6236 0.0088 1.0000\n S S43 1.0000 0.1011 0.6446 0.8236 1.0000\n S S44 1.0000 0.6555 0.7925 0.5789 1.0000\n S S45 1.0000 0.5361 0.8725 0.8307 1.0000\n S S46 1.0000 0.2323 0.3309 0.2774 1.0000\n S S47 1.0000 0.8582 0.8012 0.5622 1.0000\n S S48 1.0000 0.8989 0.8554 0.8236 1.0000\n S S49 1.0000 0.5646 0.3764 0.4912 1.0000\n S S50 1.0000 0.8445 0.7925 0.0789 1.0000\n S S51 1.0000 0.4354 0.1236 0.4912 1.0000\n S S52 1.0000 0.6011 0.8554 0.3236 1.0000\n S S53 1.0000 0.7323 0.6691 0.2226 1.0000\n S S54 1.0000 0.8445 0.2925 0.9211 1.0000\n S S55 1.0000 0.0634 0.6216 0.6398 1.0000\n S S56 1.0000 0.9639 0.3725 0.6693 1.0000\n S S57 1.0000 0.6555 0.2925 0.4211 1.0000\n S S58 1.0000 0.1418 0.6988 0.5622 1.0000\n S S59 1.0000 0.4354 0.6236 0.5088 1.0000\n S S60 1.0000 0.0634 0.1216 0.3602 1.0000\n S S61 1.0000 0.2223 0.8390 0.9235 1.0000\n S S62 1.0000 0.0646 0.1236 0.9912 1.0000\n S S63 1.0000 0.3445 0.7075 0.5789 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f4c95d27-a651-4f53-bacf-4192bfa5bbd7", "mp_id": "mp-557180", "action_prompt": "Change the atom at index 33 into Cf in the cif file. The indices of atoms are started from 0.", "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 Ca2As4Xe8F19CfF20\n_chemical_formula_sum \"Ca2 As4 Xe8 F39 Cf1\"\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 Cf Cf1 1.0000 0.0163 0.6752 0.8767 1.0000\n F F20 1.0000 0.4708 0.0711 0.5318 1.0000\n F F21 1.0000 0.0654 0.6765 0.6050 1.0000\n F F22 1.0000 0.7308 0.6006 0.6370 1.0000\n F F23 1.0000 0.5163 0.3248 0.1233 1.0000\n F F24 1.0000 0.4190 0.0767 0.2610 1.0000\n F F25 1.0000 0.2440 0.0958 0.0154 1.0000\n F F26 1.0000 0.4088 0.3370 0.3302 1.0000\n F F27 1.0000 0.3140 0.8036 0.6918 1.0000\n F F28 1.0000 0.4412 0.8099 0.0790 1.0000\n F F29 1.0000 0.1865 0.7172 0.1283 1.0000\n F F30 1.0000 0.3125 0.6973 0.3841 1.0000\n F F31 1.0000 0.2169 0.4782 0.6661 1.0000\n F F32 1.0000 0.0320 0.7413 0.2622 1.0000\n F F33 1.0000 0.5320 0.2587 0.7378 1.0000\n F F34 1.0000 0.9412 0.1901 0.9210 1.0000\n F F35 1.0000 0.1690 0.3720 0.9601 1.0000\n F F36 1.0000 0.8140 0.1964 0.3082 1.0000\n F F37 1.0000 0.9190 0.9233 0.7390 1.0000\n F F38 1.0000 0.9088 0.6630 0.6698 1.0000\n F F39 1.0000 0.5654 0.3235 0.3950 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1258325a-b77a-4528-baea-e60888e4f395", "mp_id": "mp-557215", "action_prompt": "Change the atom at index 12 into Mn in the cif file. The indices of atoms are started from 0.", "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 K2V4Cr2O4MnO9\n_chemical_formula_sum \"K2 V4 Cr2 O13 Mn1\"\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 0.3224 0.0190 0.2096 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 Mn Mn1 1.0000 0.8707 0.1173 0.3543 1.0000\n O O5 1.0000 0.6776 0.5190 0.2096 1.0000\n O O6 1.0000 0.8414 0.8872 0.1151 1.0000\n O O7 1.0000 0.1586 0.3872 0.1151 1.0000\n O O8 1.0000 0.2837 0.7500 0.0000 1.0000\n O O9 1.0000 0.7163 0.2500 0.0000 1.0000\n O O10 1.0000 0.3224 0.4810 0.7904 1.0000\n O O11 1.0000 0.6776 0.9810 0.7904 1.0000\n O O12 1.0000 0.8707 0.3827 0.6457 1.0000\n O O13 1.0000 0.8414 0.6128 0.8849 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5063d965-f5e1-4e6a-a5f8-6e43a53f7008", "mp_id": "mp-557266", "action_prompt": "Change the atom at index 11 into Ne in the cif file. The indices of atoms are started from 0.", "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 Hg4O7Ne\n_chemical_formula_sum \"Hg4 O7 Ne1\"\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 0.0843 0.5674 0.0712 1.0000\n O O4 1.0000 0.4157 0.0674 0.9288 1.0000\n O O5 1.0000 0.5843 0.4326 0.4288 1.0000\n O O6 1.0000 0.5843 0.9326 0.0712 1.0000\n O O7 1.0000 0.9157 0.4326 0.9288 1.0000\n Ne Ne1 1.0000 0.9157 0.9326 0.5712 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "daa2c665-1fce-41dc-bfd0-186aabff4e92", "mp_id": "mp-557389", "action_prompt": "Change the atom at index 23 into Be in the cif file. The indices of atoms are started from 0.", "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 K2Mn10Se11BeO36\n_chemical_formula_sum \"K2 Mn10 Se11 Be1 O36\"\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9996 0.0004 0.7500 1.0000\n K K2 1.0000 0.0004 0.9996 0.2500 1.0000\n Mn Mn1 1.0000 0.3308 0.3319 0.1667 1.0000\n Mn Mn2 1.0000 0.6244 0.0014 0.2493 1.0000\n Mn Mn3 1.0000 0.3756 0.9986 0.7507 1.0000\n Mn Mn4 1.0000 0.9986 0.3756 0.2507 1.0000\n Mn Mn5 1.0000 0.3865 0.6135 0.2500 1.0000\n Mn Mn6 1.0000 0.0014 0.6244 0.7493 1.0000\n Mn Mn7 1.0000 0.6681 0.6692 0.3333 1.0000\n Mn Mn8 1.0000 0.6692 0.6681 0.8333 1.0000\n Mn Mn9 1.0000 0.3319 0.3308 0.6667 1.0000\n Mn Mn10 1.0000 0.6135 0.3865 0.7500 1.0000\n Se Se1 1.0000 0.3054 0.0806 0.4169 1.0000\n Se Se2 1.0000 0.3118 0.6137 0.9158 1.0000\n Se Se3 1.0000 0.0806 0.3054 0.9169 1.0000\n Se Se4 1.0000 0.6946 0.9194 0.5831 1.0000\n Se Se5 1.0000 0.6126 0.0889 0.9110 1.0000\n Se Se6 1.0000 0.3863 0.6882 0.5842 1.0000\n Se Se7 1.0000 0.9111 0.3874 0.5890 1.0000\n Se Se8 1.0000 0.6137 0.3118 0.4158 1.0000\n Se Se9 1.0000 0.3874 0.9111 0.0890 1.0000\n Se Se10 1.0000 0.9194 0.6946 0.0831 1.0000\n Se Se11 1.0000 0.6882 0.3863 0.0842 1.0000\n Be Be1 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": "ChangeAtomAction", "problem_id": "f6b23093-dfad-4cc4-b783-cbe898798a9d", "mp_id": "mp-557574", "action_prompt": "Change the atom at index 10 into Ta in the cif file. The indices of atoms are started from 0.", "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 Cu4Hg2Ge2S2TaS5\n_chemical_formula_sum \"Cu4 Hg2 Ge2 S7 Ta1\"\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.0234 0.1667 0.7504 1.0000\n Cu Cu2 1.0000 0.5234 0.8333 0.7496 1.0000\n Cu Cu3 1.0000 0.0234 0.1667 0.2496 1.0000\n Cu Cu4 1.0000 0.5234 0.8333 0.2504 1.0000\n Hg Hg1 1.0000 0.5274 0.3488 0.0000 1.0000\n Hg Hg2 1.0000 0.0274 0.6512 0.5000 1.0000\n Ge Ge1 1.0000 0.0181 0.6757 0.0000 1.0000\n Ge Ge2 1.0000 0.5181 0.3243 0.5000 1.0000\n S S1 1.0000 0.3833 0.1568 0.2694 1.0000\n S S2 1.0000 0.8833 0.8432 0.7694 1.0000\n Ta Ta1 1.0000 0.3833 0.1568 0.7306 1.0000\n S S3 1.0000 0.9291 0.3402 0.0000 1.0000\n S S4 1.0000 0.4291 0.6598 0.5000 1.0000\n S S5 1.0000 0.8739 0.2892 0.5000 1.0000\n S S6 1.0000 0.3739 0.7108 0.0000 1.0000\n S S7 1.0000 0.8833 0.8432 0.2306 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "02a24d1d-1d00-4633-b112-674e6df43ed0", "mp_id": "mp-557589", "action_prompt": "Change the atom at index 55 into Tc in the cif file. The indices of atoms are started from 0.", "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 Tl4Zn4P12O35Tc\n_chemical_formula_sum \"Tl4 Zn4 P12 O35 Tc1\"\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.0788 0.1409 0.2500 1.0000\n Tl Tl2 1.0000 0.9212 0.8591 0.7500 1.0000\n Tl Tl3 1.0000 0.0788 0.3591 0.7500 1.0000\n Tl Tl4 1.0000 0.9212 0.6409 0.2500 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.5102 0.9155 0.1347 1.0000\n P P2 1.0000 0.4898 0.0845 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 Tc Tc1 1.0000 0.4493 0.7976 0.0826 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "514a1c9e-79d7-46db-93e3-c29eb479f44f", "mp_id": "mp-557752", "action_prompt": "Change the atom at index 4 into Ds in the cif file. The indices of atoms are started from 0.", "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 Cs2H2DsSO8\n_chemical_formula_sum \"Cs2 H2 Ds1 S1 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 Ds Ds1 1.0000 0.7500 0.4544 0.7593 1.0000\n S S1 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 0.5433 0.3777 0.8831 1.0000\n O O3 1.0000 0.7500 0.3126 0.6108 1.0000\n O O4 1.0000 0.0433 0.6223 0.1168 1.0000\n O O5 1.0000 0.9567 0.3777 0.8831 1.0000\n O O6 1.0000 0.2500 0.2820 0.2987 1.0000\n O O7 1.0000 0.2500 0.6874 0.3892 1.0000\n O O8 1.0000 0.7500 0.7180 0.7013 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ace54a75-dae9-43d1-acb7-352a4bc25b4a", "mp_id": "mp-557824", "action_prompt": "Change the atom at index 30 into Zn in the cif file. The indices of atoms are started from 0.", "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 Rb8Re12S10ZnS13\n_chemical_formula_sum \"Rb8 Re12 S23 Zn1\"\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 0.2162 0.7838 0.2500 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 Zn Zn1 1.0000 0.9978 0.0649 0.0703 1.0000\n S S11 1.0000 0.6178 0.0506 0.2858 1.0000\n S S12 1.0000 0.7991 0.7220 0.4406 1.0000\n S S13 1.0000 0.3822 0.9494 0.7143 1.0000\n S S14 1.0000 0.2684 0.0629 0.3276 1.0000\n S S15 1.0000 0.0649 0.9978 0.5703 1.0000\n S S16 1.0000 0.0022 0.9351 0.9297 1.0000\n S S17 1.0000 0.2727 0.4228 0.2971 1.0000\n S S18 1.0000 0.4228 0.2727 0.7971 1.0000\n S S19 1.0000 0.2774 0.5448 0.0177 1.0000\n S S20 1.0000 0.0506 0.6178 0.7857 1.0000\n S S21 1.0000 0.9371 0.7316 0.1724 1.0000\n S S22 1.0000 0.7226 0.4552 0.9822 1.0000\n S S23 1.0000 0.4552 0.7226 0.4823 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "54585e30-5f50-4e70-808d-5921592194c1", "mp_id": "mp-557864", "action_prompt": "Change the atom at index 36 into Dy in the cif file. The indices of atoms are started from 0.", "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 Fe4W2C20Se4O6DyO13\n_chemical_formula_sum \"Fe4 W2 C20 Se4 O19 Dy1\"\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 Dy Dy1 1.0000 0.0340 0.0760 0.8175 1.0000\n O O7 1.0000 0.5454 0.7831 0.1976 1.0000\n O O8 1.0000 0.9660 0.9240 0.1825 1.0000\n O O9 1.0000 0.7277 0.7970 0.4366 1.0000\n O O10 1.0000 0.3362 0.9051 0.9790 1.0000\n O O11 1.0000 0.8790 0.7689 0.9885 1.0000\n O O12 1.0000 0.2723 0.2030 0.5634 1.0000\n O O13 1.0000 0.1939 0.8669 0.4683 1.0000\n O O14 1.0000 0.4546 0.2169 0.8024 1.0000\n O O15 1.0000 0.8061 0.1331 0.5317 1.0000\n O O16 1.0000 0.1210 0.2311 0.0115 1.0000\n O O17 1.0000 0.7628 0.4537 0.1201 1.0000\n O O18 1.0000 0.7050 0.4639 0.3826 1.0000\n O O19 1.0000 0.7787 0.4140 0.8795 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0c386643-3071-4b6e-9e32-c9b3c9c120d9", "mp_id": "mp-557961", "action_prompt": "Change the atom at index 27 into Li in the cif file. The indices of atoms are started from 0.", "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 Sb6C6N6Cl9LiCl14O6\n_chemical_formula_sum \"Sb6 C6 N6 Cl23 Li1 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 0.8149 0.8559 0.7500 1.0000\n Cl Cl2 1.0000 0.9590 0.8149 0.2500 1.0000\n Cl Cl3 1.0000 0.6872 0.6200 0.5271 1.0000\n Cl Cl4 1.0000 0.8559 0.0410 0.2500 1.0000\n Cl Cl5 1.0000 0.6200 0.9328 0.4729 1.0000\n Cl Cl6 1.0000 0.3800 0.0672 0.9729 1.0000\n Cl Cl7 1.0000 0.3952 0.8694 0.7500 1.0000\n Cl Cl8 1.0000 0.3128 0.3800 0.4729 1.0000\n Cl Cl9 1.0000 0.0672 0.6872 0.0271 1.0000\n Li Li1 1.0000 0.9328 0.3128 0.5271 1.0000\n Cl Cl10 1.0000 0.1306 0.5258 0.7500 1.0000\n Cl Cl11 1.0000 0.6048 0.1306 0.2500 1.0000\n Cl Cl12 1.0000 0.6200 0.9328 0.0271 1.0000\n Cl Cl13 1.0000 0.9328 0.3128 0.9729 1.0000\n Cl Cl14 1.0000 0.0672 0.6872 0.4729 1.0000\n Cl Cl15 1.0000 0.3800 0.0672 0.5271 1.0000\n Cl Cl16 1.0000 0.8694 0.4742 0.2500 1.0000\n Cl Cl17 1.0000 0.1851 0.1441 0.2500 1.0000\n Cl Cl18 1.0000 0.1441 0.9590 0.7500 1.0000\n Cl Cl19 1.0000 0.6872 0.6200 0.9729 1.0000\n Cl Cl20 1.0000 0.3128 0.3800 0.0271 1.0000\n Cl Cl21 1.0000 0.4742 0.6048 0.7500 1.0000\n Cl Cl22 1.0000 0.0410 0.1851 0.7500 1.0000\n Cl Cl23 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": "ChangeAtomAction", "problem_id": "ff1767e6-d6f3-461f-8a08-aaf8fa794d98", "mp_id": "mp-558023", "action_prompt": "Change the atom at index 8 into Mt in the cif file. The indices of atoms are started from 0.", "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 Rb4Sb4MtSb3O22\n_chemical_formula_sum \"Rb4 Sb7 Mt1 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 Mt Mt1 1.0000 0.9243 0.9243 0.6169 1.0000\n Sb Sb5 1.0000 0.0716 0.0716 0.9016 1.0000\n Sb Sb6 1.0000 0.0757 0.0757 0.3831 1.0000\n Sb Sb7 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 0.8293 0.1707 1.0000 1.0000\n O O9 1.0000 0.6573 0.1655 0.5702 1.0000\n O O10 1.0000 0.6741 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": "ChangeAtomAction", "problem_id": "34347136-c020-4d77-94b3-b3a8a58cc789", "mp_id": "mp-558368", "action_prompt": "Change the atom at index 0 into Pd in the cif file. The indices of atoms are started from 0.", "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 PdAgBi4S6Cl2\n_chemical_formula_sum \"Pd1 Ag1 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 Pd Pd1 1.0000 0.2500 0.9411 0.4063 1.0000\n Ag Ag1 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": "ChangeAtomAction", "problem_id": "f3df1ea5-f017-40dc-9e04-6048673930c9", "mp_id": "mp-558382", "action_prompt": "Change the atom at index 2 into Br in the cif file. The indices of atoms are started from 0.", "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 Li2BrLiS2O8\n_chemical_formula_sum \"Li3 Br1 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 Br Br1 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li3 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 0.7492 0.2508 0.4443 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": "ChangeAtomAction", "problem_id": "f86f58ce-7daa-46f2-a7cc-012aabdf3561", "mp_id": "mp-559140", "action_prompt": "Change the atom at index 1 into Sn in the cif file. The indices of atoms are started from 0.", "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 MoSnMo2O8\n_chemical_formula_sum \"Mo3 Sn1 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 Sn Sn1 1.0000 0.5078 0.4833 0.7132 1.0000\n Mo Mo2 1.0000 0.0078 0.0167 0.7868 1.0000\n Mo Mo3 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": "ChangeAtomAction", "problem_id": "f0177ec7-dcc8-4c5c-b941-3cf505009c82", "mp_id": "mp-559223", "action_prompt": "Change the atom at index 24 into Pa in the cif file. The indices of atoms are started from 0.", "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 Gd2H12C8N2PaO17\n_chemical_formula_sum \"Gd2 H12 C8 N2 Pa1 O17\"\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 0.1146 0.8667 0.3215 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 Pa Pa1 1.0000 0.3888 0.3368 0.1698 1.0000\n O O1 1.0000 0.7229 0.8826 0.1173 1.0000\n O O2 1.0000 0.3391 0.7668 0.0708 1.0000\n O O3 1.0000 0.2772 0.1174 0.8827 1.0000\n O O4 1.0000 0.2767 0.3830 0.9794 1.0000\n O O5 1.0000 0.6112 0.3368 0.6698 1.0000\n O O6 1.0000 0.7233 0.3830 0.4794 1.0000\n O O7 1.0000 0.6609 0.2332 0.9292 1.0000\n O O8 1.0000 0.6609 0.7668 0.5708 1.0000\n O O9 1.0000 0.7233 0.6170 0.0206 1.0000\n O O10 1.0000 0.2772 0.8826 0.6173 1.0000\n O O11 1.0000 0.3391 0.2332 0.4292 1.0000\n O O12 1.0000 0.3888 0.6632 0.3302 1.0000\n O O13 1.0000 0.7229 0.1174 0.3827 1.0000\n O O14 1.0000 0.9904 0.5000 0.2500 1.0000\n O O15 1.0000 0.0096 0.5000 0.7500 1.0000\n O O16 1.0000 0.6112 0.6632 0.8302 1.0000\n O O17 1.0000 0.2767 0.6170 0.5206 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2f85c7c1-b886-4f24-bf3b-39d08b82b6ea", "mp_id": "mp-559929", "action_prompt": "Change the atom at index 23 into Hg in the cif file. The indices of atoms are started from 0.", "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 Ba3Ta6Si4O10HgO12\n_chemical_formula_sum \"Ba3 Ta6 Si4 O22 Hg1\"\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 Hg Hg1 1.0000 0.4851 0.1865 0.7127 1.0000\n O O11 1.0000 0.4851 0.1865 0.2873 1.0000\n O O12 1.0000 0.7015 0.5149 0.2873 1.0000\n O O13 1.0000 0.1728 0.1728 0.2659 1.0000\n O O14 1.0000 0.7015 0.5149 0.7127 1.0000\n O O15 1.0000 0.0000 0.2799 0.0000 1.0000\n O O16 1.0000 0.6667 0.3333 0.0000 1.0000\n O O17 1.0000 0.5149 0.7015 0.2873 1.0000\n O O18 1.0000 0.0000 0.8272 0.7341 1.0000\n O O19 1.0000 0.0000 0.8272 0.2659 1.0000\n O O20 1.0000 0.8135 0.2985 0.7127 1.0000\n O O21 1.0000 0.3333 0.6667 0.0000 1.0000\n O O22 1.0000 0.2985 0.8135 0.2873 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ef4c4a14-d5a4-43a0-bf53-12d3d3fd6630", "mp_id": "mp-560091", "action_prompt": "Change the atom at index 8 into Ir in the cif file. The indices of atoms are started from 0.", "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 Cs2Zr4P2IrP3O24\n_chemical_formula_sum \"Cs2 Zr4 P5 Ir1 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 Ir Ir1 1.0000 0.2500 0.5333 0.9667 1.0000\n P P3 1.0000 0.0333 0.7500 0.4667 1.0000\n P P4 1.0000 0.4667 0.0333 0.7500 1.0000\n P P5 1.0000 0.7500 0.4667 0.0333 1.0000\n O O1 1.0000 0.1941 0.5761 0.4247 1.0000\n O O2 1.0000 0.8059 0.4239 0.5753 1.0000\n O O3 1.0000 0.0133 0.7382 0.6421 1.0000\n O O4 1.0000 0.0753 0.9239 0.3059 1.0000\n O O5 1.0000 0.7382 0.6421 0.0133 1.0000\n O O6 1.0000 0.6941 0.9247 0.0761 1.0000\n O O7 1.0000 0.6421 0.0133 0.7382 1.0000\n O O8 1.0000 0.5761 0.4247 0.1941 1.0000\n O O9 1.0000 0.7618 0.4867 0.8579 1.0000\n O O10 1.0000 0.5753 0.8059 0.4239 1.0000\n O O11 1.0000 0.1421 0.2382 0.5133 1.0000\n O O12 1.0000 0.9239 0.3059 0.0753 1.0000\n O O13 1.0000 0.4239 0.5753 0.8059 1.0000\n O O14 1.0000 0.4867 0.8579 0.7618 1.0000\n O O15 1.0000 0.9867 0.2618 0.3579 1.0000\n O O16 1.0000 0.3579 0.9867 0.2618 1.0000\n O O17 1.0000 0.2618 0.3579 0.9867 1.0000\n O O18 1.0000 0.9247 0.0761 0.6941 1.0000\n O O19 1.0000 0.5133 0.1421 0.2382 1.0000\n O O20 1.0000 0.0761 0.6941 0.9247 1.0000\n O O21 1.0000 0.2382 0.5133 0.1421 1.0000\n O O22 1.0000 0.3059 0.0753 0.9239 1.0000\n O O23 1.0000 0.8579 0.7618 0.4867 1.0000\n O O24 1.0000 0.4247 0.1941 0.5761 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f716c85d-bfa0-4b96-99de-c2682b4dd8f2", "mp_id": "mp-560380", "action_prompt": "Change the atom at index 1 into Ge in the cif file. The indices of atoms are started from 0.", "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 BaGeBa2HoRu3O12\n_chemical_formula_sum \"Ba3 Ge1 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 Ge Ge1 1.0000 0.2855 0.2855 0.2855 1.0000\n Ba Ba2 1.0000 0.1292 0.1292 0.1292 1.0000\n Ba Ba3 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 0.4131 0.4131 0.4131 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": "ChangeAtomAction", "problem_id": "97e34bf1-8656-4978-a4ab-6e1a8e81193b", "mp_id": "mp-560535", "action_prompt": "Change the atom at index 4 into Am in the cif file. The indices of atoms are started from 0.", "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 K4AmK3Sr2Si6O18\n_chemical_formula_sum \"K7 Am1 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 Am Am1 1.0000 0.2193 0.2276 0.7500 1.0000\n K K5 1.0000 0.5011 0.4989 0.5000 1.0000\n K K6 1.0000 0.7724 0.7807 0.2500 1.0000\n K K7 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 0.2598 0.7402 0.5000 1.0000\n O O11 1.0000 0.5999 0.9729 0.1028 1.0000\n O O12 1.0000 0.0428 0.2011 0.2500 1.0000\n O O13 1.0000 0.7989 0.9572 0.7500 1.0000\n O O14 1.0000 0.4517 0.4012 0.2500 1.0000\n O O15 1.0000 0.8869 0.5529 0.4095 1.0000\n O O16 1.0000 0.0271 0.4001 0.8972 1.0000\n O O17 1.0000 0.5999 0.9729 0.3972 1.0000\n O O18 1.0000 0.9464 0.7290 0.6289 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ad7ba30d-4a80-4369-b038-e2287a761580", "mp_id": "mp-560605", "action_prompt": "Change the atom at index 3 into Rn in the cif file. The indices of atoms are started from 0.", "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 LiLa2RnLaAuO8\n_chemical_formula_sum \"Li1 La3 Rn1 Au1 O8\"\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.6503 0.3497 0.5000 1.0000\n La La2 1.0000 0.1496 0.8504 0.0000 1.0000\n Rn Rn1 1.0000 0.8504 0.1496 0.0000 1.0000\n La La3 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": "ChangeAtomAction", "problem_id": "8cd4dd18-af09-481b-be61-e4867cfecd07", "mp_id": "mp-560751", "action_prompt": "Change the atom at index 34 into Pr in the cif file. The indices of atoms are started from 0.", "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 Gd3Fe9B12O10PrO25\n_chemical_formula_sum \"Gd3 Fe9 B12 O35 Pr1\"\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 Pr Pr1 1.0000 0.0000 0.1893 0.1667 1.0000\n O O11 1.0000 0.3323 0.8562 0.8309 1.0000\n O O12 1.0000 0.6677 0.5240 0.5025 1.0000\n O O13 1.0000 0.1862 0.3078 0.8483 1.0000\n O O14 1.0000 0.1893 0.0000 0.8333 1.0000\n O O15 1.0000 0.8784 0.6922 0.8184 1.0000\n O O16 1.0000 0.8138 0.1216 0.4850 1.0000\n O O17 1.0000 0.5223 0.9797 0.5165 1.0000\n O O18 1.0000 0.9797 0.5223 0.4835 1.0000\n O O19 1.0000 0.0761 0.0761 0.5000 1.0000\n O O20 1.0000 0.0203 0.5426 0.8499 1.0000\n O O21 1.0000 0.3258 0.5887 0.8229 1.0000\n O O22 1.0000 0.7370 0.4113 0.8438 1.0000\n O O23 1.0000 0.8539 0.6413 0.1830 1.0000\n O O24 1.0000 0.1461 0.7874 0.1503 1.0000\n O O25 1.0000 0.1216 0.8138 0.5150 1.0000\n O O26 1.0000 0.5426 0.0203 0.1501 1.0000\n O O27 1.0000 0.8107 0.8107 0.5000 1.0000\n O O28 1.0000 0.0000 0.9239 0.1667 1.0000\n O O29 1.0000 0.4574 0.4777 0.1832 1.0000\n O O30 1.0000 0.2630 0.6742 0.4895 1.0000\n O O31 1.0000 0.6413 0.8539 0.8170 1.0000\n O O32 1.0000 0.7874 0.1461 0.8497 1.0000\n O O33 1.0000 0.4113 0.7370 0.1562 1.0000\n O O34 1.0000 0.3587 0.2126 0.5164 1.0000\n O O35 1.0000 0.3078 0.1862 0.1517 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bbc2284f-50ed-4ad8-90b2-402ff54977c4", "mp_id": "mp-560754", "action_prompt": "Change the atom at index 36 into Cm in the cif file. The indices of atoms are started from 0.", "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 Si16O20CmO11\n_chemical_formula_sum \"Si16 O31 Cm1\"\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 0.8467 0.6533 0.1328 1.0000\n O O2 1.0000 0.6260 0.6260 0.0000 1.0000\n O O3 1.0000 0.3124 0.3124 0.5000 1.0000\n O O4 1.0000 0.8124 0.8124 0.5000 1.0000\n O O5 1.0000 0.5000 0.7476 0.5000 1.0000\n O O6 1.0000 0.0000 0.7524 0.5000 1.0000\n O O7 1.0000 0.3740 0.3740 0.0000 1.0000\n O O8 1.0000 0.2524 0.5000 0.5000 1.0000\n O O9 1.0000 0.6876 0.6876 0.5000 1.0000\n O O10 1.0000 0.7524 0.0000 0.5000 1.0000\n O O11 1.0000 0.8740 0.1260 0.0000 1.0000\n O O12 1.0000 0.1876 0.8124 0.5000 1.0000\n O O13 1.0000 0.6876 0.3124 0.5000 1.0000\n O O14 1.0000 0.5000 0.2524 0.5000 1.0000\n O O15 1.0000 0.7476 0.5000 0.5000 1.0000\n O O16 1.0000 0.1260 0.1260 0.0000 1.0000\n O O17 1.0000 0.3124 0.6876 0.5000 1.0000\n O O18 1.0000 0.3467 0.8467 0.1328 1.0000\n O O19 1.0000 0.6533 0.1533 0.1328 1.0000\n O O20 1.0000 0.2476 0.0000 0.5000 1.0000\n Cm Cm1 1.0000 0.8740 0.8740 0.0000 1.0000\n O O21 1.0000 0.0000 0.2476 0.5000 1.0000\n O O22 1.0000 0.6260 0.3740 0.0000 1.0000\n O O23 1.0000 0.6533 0.8467 0.8672 1.0000\n O O24 1.0000 0.8124 0.1876 0.5000 1.0000\n O O25 1.0000 0.1533 0.3467 0.1328 1.0000\n O O26 1.0000 0.8467 0.3467 0.8672 1.0000\n O O27 1.0000 0.1533 0.6533 0.8672 1.0000\n O O28 1.0000 0.1260 0.8740 0.0000 1.0000\n O O29 1.0000 0.1876 0.1876 0.5000 1.0000\n O O30 1.0000 0.3740 0.6260 0.0000 1.0000\n O O31 1.0000 0.3467 0.1533 0.8672 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4615f7f4-a34c-46ae-b2e7-1d0b5bf64959", "mp_id": "mp-561641", "action_prompt": "Change the atom at index 6 into N in the cif file. The indices of atoms are started from 0.", "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 Cs4Sn2NAu3S8\n_chemical_formula_sum \"Cs4 Sn2 N1 Au3 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 N N1 1.0000 0.4387 0.4387 0.5613 1.0000\n Au Au1 1.0000 0.6887 0.6887 0.8113 1.0000\n Au Au2 1.0000 0.8113 0.8113 0.6887 1.0000\n Au Au3 1.0000 0.5613 0.5613 0.4387 1.0000\n S S1 1.0000 0.0535 0.8312 0.7513 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": "ChangeAtomAction", "problem_id": "6ebe34ec-2da1-4995-a161-67a9be95b86c", "mp_id": "mp-567492", "action_prompt": "Change the atom at index 16 into Pm in the cif file. The indices of atoms are started from 0.", "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 Ce8W4C4PmC3\n_chemical_formula_sum \"Ce8 W4 C7 Pm1\"\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 Pm Pm1 1.0000 0.0000 0.0000 0.8563 1.0000\n C C5 1.0000 0.5000 0.0000 0.0000 1.0000\n C C6 1.0000 0.0000 0.5000 0.0000 1.0000\n C C7 1.0000 0.0000 0.5000 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "73e04748-d20b-4dd2-9f04-3532fa270531", "mp_id": "mp-567540", "action_prompt": "Change the atom at index 8 into In in the cif file. The indices of atoms are started from 0.", "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 Ga8InGa11\n_chemical_formula_sum \"Ga19 In1\"\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 0.2500 0.0114 0.9886 1.0000\n In In1 1.0000 0.2500 0.3634 0.0883 1.0000\n Ga Ga9 1.0000 0.7500 0.0883 0.3634 1.0000\n Ga Ga10 1.0000 0.9999 0.3951 0.6049 1.0000\n Ga Ga11 1.0000 0.7500 0.7842 0.2158 1.0000\n Ga Ga12 1.0000 0.7500 0.3258 0.2205 1.0000\n Ga Ga13 1.0000 0.2500 0.2158 0.7842 1.0000\n Ga Ga14 1.0000 0.0001 0.6049 0.3951 1.0000\n Ga Ga15 1.0000 0.7500 0.3367 0.9154 1.0000\n Ga Ga16 1.0000 0.7500 0.9886 0.0114 1.0000\n Ga Ga17 1.0000 0.2500 0.6742 0.7795 1.0000\n Ga Ga18 1.0000 0.4999 0.6049 0.3951 1.0000\n Ga Ga19 1.0000 0.2500 0.9117 0.6366 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6c60cee1-1b5f-46b7-8b40-626766e45ba9", "mp_id": "mp-568306", "action_prompt": "Change the atom at index 3 into Sb in the cif file. The indices of atoms are started from 0.", "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 Mg3SbMgSi6\n_chemical_formula_sum \"Mg4 Sb1 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 Sb Sb1 1.0000 0.0855 0.8728 0.6566 1.0000\n Mg Mg4 1.0000 0.9145 0.1272 0.3434 1.0000\n Si Si1 1.0000 0.4533 0.8298 0.3836 1.0000\n Si Si2 1.0000 0.5467 0.1702 0.6164 1.0000\n Si Si3 1.0000 0.3088 0.2379 0.1082 1.0000\n Si Si4 1.0000 0.2864 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": "ChangeAtomAction", "problem_id": "3680c99a-ddbf-48eb-ab9f-d2630330fa06", "mp_id": "mp-568716", "action_prompt": "Change the atom at index 21 into Rh in the cif file. The indices of atoms are started from 0.", "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 Sr20AgRhAg18\n_chemical_formula_sum \"Sr20 Ag19 Rh1\"\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.8653 0.6361 1.0000\n Sr Sr2 1.0000 0.7500 0.6254 0.3362 1.0000\n Sr Sr3 1.0000 0.7500 0.6284 0.9361 1.0000\n Sr Sr4 1.0000 0.7500 0.8746 0.8362 1.0000\n Sr Sr5 1.0000 0.2500 0.1347 0.3639 1.0000\n Sr Sr6 1.0000 0.2500 0.8882 0.2641 1.0000\n Sr Sr7 1.0000 0.2500 0.1291 0.9641 1.0000\n Sr Sr8 1.0000 0.2500 0.3653 0.8639 1.0000\n Sr Sr9 1.0000 0.7500 0.3882 0.2359 1.0000\n Sr Sr10 1.0000 0.2500 0.1284 0.5639 1.0000\n Sr Sr11 1.0000 0.7500 0.8716 0.4361 1.0000\n Sr Sr12 1.0000 0.2500 0.1254 0.1638 1.0000\n Sr Sr13 1.0000 0.7500 0.6347 0.1361 1.0000\n Sr Sr14 1.0000 0.2500 0.3716 0.0639 1.0000\n Sr Sr15 1.0000 0.7500 0.6291 0.5359 1.0000\n Sr Sr16 1.0000 0.7500 0.1118 0.7359 1.0000\n Sr Sr17 1.0000 0.2500 0.3746 0.6638 1.0000\n Sr Sr18 1.0000 0.2500 0.3709 0.4641 1.0000\n Sr Sr19 1.0000 0.7500 0.8709 0.0359 1.0000\n Sr Sr20 1.0000 0.2500 0.6118 0.7641 1.0000\n Ag Ag1 1.0000 0.7500 0.3775 0.6069 1.0000\n Rh Rh1 1.0000 0.2500 0.8803 0.4931 1.0000\n Ag Ag2 1.0000 0.7500 0.1375 0.3067 1.0000\n Ag Ag3 1.0000 0.7500 0.1197 0.5069 1.0000\n Ag Ag4 1.0000 0.7500 0.6213 0.7070 1.0000\n Ag Ag5 1.0000 0.2500 0.6186 0.5931 1.0000\n Ag Ag6 1.0000 0.7500 0.3625 0.8067 1.0000\n Ag Ag7 1.0000 0.2500 0.6197 0.9931 1.0000\n Ag Ag8 1.0000 0.2500 0.3787 0.2930 1.0000\n Ag Ag9 1.0000 0.7500 0.3814 0.4069 1.0000\n Ag Ag10 1.0000 0.2500 0.8775 0.8931 1.0000\n Ag Ag11 1.0000 0.7500 0.8787 0.2070 1.0000\n Ag Ag12 1.0000 0.2500 0.1213 0.7930 1.0000\n Ag Ag13 1.0000 0.7500 0.1186 0.9069 1.0000\n Ag Ag14 1.0000 0.7500 0.3803 0.0069 1.0000\n Ag Ag15 1.0000 0.7500 0.1225 0.1069 1.0000\n Ag Ag16 1.0000 0.2500 0.8625 0.6933 1.0000\n Ag Ag17 1.0000 0.2500 0.8814 0.0931 1.0000\n Ag Ag18 1.0000 0.2500 0.6225 0.3931 1.0000\n Ag Ag19 1.0000 0.2500 0.6375 0.1933 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d2a712d6-1a11-49fd-b531-b064b88f9d94", "mp_id": "mp-568757", "action_prompt": "Change the atom at index 22 into Tm in the cif file. The indices of atoms are started from 0.", "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 Hg22TmHgMo4As16Cl28\n_chemical_formula_sum \"Hg23 Tm1 Mo4 As16 Cl28\"\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4544 0.1874 0.3010 1.0000\n Hg Hg2 1.0000 0.1990 0.9544 0.1874 1.0000\n Hg Hg3 1.0000 0.8126 0.8010 0.0456 1.0000\n Hg Hg4 1.0000 0.8010 0.4544 0.3126 1.0000\n Hg Hg5 1.0000 0.3126 0.6990 0.9544 1.0000\n Hg Hg6 1.0000 0.9544 0.1874 0.1990 1.0000\n Hg Hg7 1.0000 0.1874 0.3010 0.4544 1.0000\n Hg Hg8 1.0000 0.5456 0.8126 0.6990 1.0000\n Hg Hg9 1.0000 0.5456 0.6874 0.1990 1.0000\n Hg Hg10 1.0000 0.6874 0.3010 0.0456 1.0000\n Hg Hg11 1.0000 0.3126 0.8010 0.4544 1.0000\n Hg Hg12 1.0000 0.0456 0.8126 0.8010 1.0000\n Hg Hg13 1.0000 0.1990 0.5456 0.6874 1.0000\n Hg Hg14 1.0000 0.9544 0.3126 0.6990 1.0000\n Hg Hg15 1.0000 0.1874 0.1990 0.9544 1.0000\n Hg Hg16 1.0000 0.3010 0.0456 0.6874 1.0000\n Hg Hg17 1.0000 0.3010 0.4544 0.1874 1.0000\n Hg Hg18 1.0000 0.6990 0.9544 0.3126 1.0000\n Hg Hg19 1.0000 0.4544 0.3126 0.8010 1.0000\n Hg Hg20 1.0000 0.6874 0.1990 0.5456 1.0000\n Hg Hg21 1.0000 0.8126 0.6990 0.5456 1.0000\n Hg Hg22 1.0000 0.0456 0.6874 0.3010 1.0000\n Tm Tm1 1.0000 0.6990 0.5456 0.8126 1.0000\n Hg Hg23 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": "ChangeAtomAction", "problem_id": "bd288601-f2d3-43a3-80df-ecad65f68001", "mp_id": "mp-570044", "action_prompt": "Change the atom at index 13 into Zr in the cif file. The indices of atoms are started from 0.", "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 Nb4I9ZrI6\n_chemical_formula_sum \"Nb4 I15 Zr1\"\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 0.2612 0.7388 0.4513 1.0000\n I I3 1.0000 0.7678 0.7413 0.0318 1.0000\n I I4 1.0000 0.5093 0.4907 0.8023 1.0000\n I I5 1.0000 0.7420 0.2580 0.4624 1.0000\n I I6 1.0000 0.7413 0.7678 0.5318 1.0000\n I I7 1.0000 0.9895 0.5226 0.7218 1.0000\n I I8 1.0000 0.9901 0.0099 0.7913 1.0000\n I I9 1.0000 0.2580 0.7420 0.9624 1.0000\n Zr Zr1 1.0000 0.4774 0.0105 0.7218 1.0000\n I I10 1.0000 0.0105 0.4774 0.2218 1.0000\n I I11 1.0000 0.5226 0.9895 0.2218 1.0000\n I I12 1.0000 0.4907 0.5093 0.3023 1.0000\n I I13 1.0000 0.0099 0.9901 0.2913 1.0000\n I I14 1.0000 0.2322 0.2587 0.5318 1.0000\n I I15 1.0000 0.7388 0.2612 0.9513 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3fa15154-d275-4b9f-9fb3-4c37761e0bfe", "mp_id": "mp-571428", "action_prompt": "Change the atom at index 4 into N in the cif file. The indices of atoms are started from 0.", "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 Mg3NiNNi7B6\n_chemical_formula_sum \"Mg3 Ni8 N1 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 N N1 1.0000 0.5000 0.5000 0.8743 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.4591 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.8333 1.0000\n Ni Ni4 1.0000 0.0000 0.5000 0.1257 1.0000\n Ni Ni5 1.0000 0.5000 0.5000 0.1667 1.0000\n Ni Ni6 1.0000 0.5000 0.0000 0.2076 1.0000\n Ni Ni7 1.0000 0.0000 0.5000 0.5409 1.0000\n Ni Ni8 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": "ChangeAtomAction", "problem_id": "ccb04804-d92d-40cf-8490-f067701ff9c2", "mp_id": "mp-571566", "action_prompt": "Change the atom at index 2 into N in the cif file. The indices of atoms are started from 0.", "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 Li2NLi5Zn4Si4\n_chemical_formula_sum \"Li7 N1 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 N N1 1.0000 0.6667 0.3333 0.4592 1.0000\n Li Li3 1.0000 0.6667 0.3333 0.2922 1.0000\n Li Li4 1.0000 0.3333 0.6667 0.0424 1.0000\n Li Li5 1.0000 0.6667 0.3333 0.9576 1.0000\n Li Li6 1.0000 0.3333 0.6667 0.7078 1.0000\n Li Li7 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": "ChangeAtomAction", "problem_id": "ae63632c-418c-48f4-b5c7-5fdf6a40b585", "mp_id": "mp-5730", "action_prompt": "Change the atom at index 17 into Ba in the cif file. The indices of atoms are started from 0.", "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 Ba6B11BaO24\n_chemical_formula_sum \"Ba7 B11 O24\"\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2575 0.6206 0.9752 1.0000\n Ba Ba2 1.0000 0.6206 0.9752 0.2575 1.0000\n Ba Ba3 1.0000 0.9752 0.2575 0.6206 1.0000\n Ba Ba4 1.0000 0.4752 0.1206 0.7575 1.0000\n Ba Ba5 1.0000 0.1206 0.7575 0.4752 1.0000\n Ba Ba6 1.0000 0.7575 0.4752 0.1206 1.0000\n B B1 1.0000 0.1230 0.9513 0.9062 1.0000\n B B2 1.0000 0.9513 0.9062 0.1230 1.0000\n B B3 1.0000 0.9062 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 Ba Ba7 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": "ChangeAtomAction", "problem_id": "2012b715-a6cb-4b62-9615-5fa1fe835cb9", "mp_id": "mp-574339", "action_prompt": "Change the atom at index 8 into W in the cif file. The indices of atoms are started from 0.", "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 Y4Ni4WNi9\n_chemical_formula_sum \"Y4 Ni13 W1\"\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 W W1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ni Ni5 1.0000 0.6100 0.6100 0.1089 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni7 1.0000 0.3900 0.3900 0.8911 1.0000\n Ni Ni8 1.0000 0.2782 0.2782 0.2782 1.0000\n Ni Ni9 1.0000 0.6100 0.1089 0.6100 1.0000\n Ni Ni10 1.0000 0.8911 0.3900 0.3900 1.0000\n Ni Ni11 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni12 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni13 1.0000 0.1089 0.6100 0.6100 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "98be0a6d-0015-4b6c-b6f8-6bc40972c3fe", "mp_id": "mp-581471", "action_prompt": "Change the atom at index 11 into P in the cif file. The indices of atoms are started from 0.", "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 Nd2Co8BPB6\n_chemical_formula_sum \"Nd2 Co8 B7 P1\"\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 P P1 1.0000 0.8533 0.9531 0.4112 1.0000\n B B2 1.0000 0.3533 0.9112 0.0469 1.0000\n B B3 1.0000 0.1467 0.0468 0.5888 1.0000\n B B4 1.0000 0.1467 0.4532 0.9112 1.0000\n B B5 1.0000 0.6467 0.4112 0.5468 1.0000\n B B6 1.0000 0.6467 0.0888 0.9532 1.0000\n B B7 1.0000 0.3533 0.5888 0.4531 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2215014b-053c-4e8e-994f-8c302ccb3be8", "mp_id": "mp-582081", "action_prompt": "Change the atom at index 73 into Ds in the cif file. The indices of atoms are started from 0.", "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 Cs24Nd8Cl41DsCl6\n_chemical_formula_sum \"Cs24 Nd8 Cl47 Ds1\"\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 Ds Ds1 1.0000 0.2231 0.9156 0.4431 1.0000\n Cl Cl42 1.0000 0.5425 0.8635 0.1735 1.0000\n Cl Cl43 1.0000 0.0515 0.0257 0.8233 1.0000\n Cl Cl44 1.0000 0.4370 0.8402 0.9413 1.0000\n Cl Cl45 1.0000 0.4004 0.6015 0.2500 1.0000\n Cl Cl46 1.0000 0.9485 0.9743 0.1767 1.0000\n Cl Cl47 1.0000 0.5425 0.6365 0.6735 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f88287bd-48dc-4158-8cf8-07c0dfd92b52", "mp_id": "mp-582587", "action_prompt": "Change the atom at index 69 into Mo in the cif file. The indices of atoms are started from 0.", "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 Sb8H48C13MoC2I8\n_chemical_formula_sum \"Sb8 H48 C15 Mo1 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 0.1180 0.2728 0.8876 1.0000\n H H15 1.0000 0.9736 0.4853 0.6263 1.0000\n H H16 1.0000 0.8820 0.7728 0.6124 1.0000\n H H17 1.0000 0.8585 0.5253 0.4509 1.0000\n H H18 1.0000 0.1415 0.0253 0.0491 1.0000\n H H19 1.0000 0.6415 0.0253 0.4509 1.0000\n H H20 1.0000 0.4736 0.4853 0.8737 1.0000\n H H21 1.0000 0.5878 0.7029 0.9283 1.0000\n H H22 1.0000 0.8820 0.7272 0.1124 1.0000\n H H23 1.0000 0.0878 0.7971 0.0717 1.0000\n H H24 1.0000 0.9122 0.2971 0.4283 1.0000\n H H25 1.0000 0.9852 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 Mo Mo1 1.0000 0.9254 0.5733 0.4036 1.0000\n C C14 1.0000 0.9763 0.2890 0.9116 1.0000\n C C15 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": "ChangeAtomAction", "problem_id": "0af37dc7-ee0a-465d-b31f-f6554a7080e6", "mp_id": "mp-603694", "action_prompt": "Change the atom at index 9 into Nb in the cif file. The indices of atoms are started from 0.", "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 Si9NbSi2N16\n_chemical_formula_sum \"Si11 Nb1 N16\"\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0978 0.5836 0.1673 1.0000\n Si Si2 1.0000 0.4858 0.9022 0.1673 1.0000\n Si Si3 1.0000 0.9102 0.1649 0.9562 1.0000\n Si Si4 1.0000 0.5836 0.0978 0.6673 1.0000\n Si Si5 1.0000 0.0898 0.2548 0.4562 1.0000\n Si Si6 1.0000 0.1649 0.9102 0.4562 1.0000\n Si Si7 1.0000 0.4164 0.5142 0.1673 1.0000\n Si Si8 1.0000 0.7452 0.8351 0.4562 1.0000\n Si Si9 1.0000 0.9022 0.4858 0.6673 1.0000\n Nb Nb1 1.0000 0.5142 0.4164 0.6673 1.0000\n Si Si10 1.0000 0.8351 0.7452 0.9562 1.0000\n Si Si11 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": "ChangeAtomAction", "problem_id": "91218ec0-9e74-4419-a2c8-c9f5a032225a", "mp_id": "mp-607525", "action_prompt": "Change the atom at index 23 into Zn in the cif file. The indices of atoms are started from 0.", "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 Ba11Cd8Bi4ZnBi9\n_chemical_formula_sum \"Ba11 Cd8 Bi13 Zn1\"\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 0.6311 0.2546 0.3883 1.0000\n Cd Cd6 1.0000 0.9436 0.8783 0.1585 1.0000\n Cd Cd7 1.0000 0.0564 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 Zn Zn1 1.0000 0.8466 0.7013 0.2615 1.0000\n Bi Bi5 1.0000 0.8670 0.7403 0.6989 1.0000\n Bi Bi6 1.0000 0.2631 0.5151 0.8830 1.0000\n Bi Bi7 1.0000 0.4394 0.8855 0.4823 1.0000\n Bi Bi8 1.0000 0.7290 0.4577 0.4608 1.0000\n Bi Bi9 1.0000 0.4936 0.9804 0.2091 1.0000\n Bi Bi10 1.0000 0.2710 0.5423 0.5392 1.0000\n Bi Bi11 1.0000 0.1330 0.2597 0.3011 1.0000\n Bi Bi12 1.0000 0.5064 0.0196 0.7909 1.0000\n Bi Bi13 1.0000 0.7369 0.4849 0.1170 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a536d90f-80d4-4845-954d-b0a4a6461d55", "mp_id": "mp-608206", "action_prompt": "Change the atom at index 10 into Tm in the cif file. The indices of atoms are started from 0.", "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 Cs2C4I4TmIN4\n_chemical_formula_sum \"Cs2 C4 I5 Tm1 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 Tm Tm1 1.0000 0.5933 0.5000 0.6752 1.0000\n I I5 1.0000 0.5933 0.5000 0.3248 1.0000\n N N1 1.0000 0.8728 0.5000 0.8541 1.0000\n N N2 1.0000 0.8728 0.5000 0.1459 1.0000\n N N3 1.0000 0.1272 0.0000 0.6459 1.0000\n N N4 1.0000 0.1272 0.0000 0.3541 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "57d9cfed-e7b8-4f8e-b980-73756a1f5bd6", "mp_id": "mp-6112", "action_prompt": "Change the atom at index 18 into Ac in the cif file. The indices of atoms are started from 0.", "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 K12Na6AcGaSb8\n_chemical_formula_sum \"K12 Na6 Ac1 Ga1 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 0.8848 0.7696 0.7500 1.0000\n Na Na3 1.0000 0.1152 0.8848 0.2500 1.0000\n Na Na4 1.0000 0.7696 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 Ac Ac1 1.0000 0.3333 0.6667 0.2500 1.0000\n Ga Ga1 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": "ChangeAtomAction", "problem_id": "f4917368-d7de-427a-9a22-b26aff3095b9", "mp_id": "mp-613327", "action_prompt": "Change the atom at index 2 into Pb in the cif file. The indices of atoms are started from 0.", "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 Fe2PbB3W4\n_chemical_formula_sum \"Fe2 Pb1 B3 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 Pb Pb1 1.0000 0.0000 0.8842 0.3842 1.0000\n B B1 1.0000 0.0000 0.3842 0.1158 1.0000\n B B2 1.0000 0.0000 0.1158 0.6158 1.0000\n B B3 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 0.5000 0.3221 0.8221 1.0000\n W W4 1.0000 0.5000 0.8221 0.6779 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9aa44e23-4cf3-4f88-b469-4a7854887526", "mp_id": "mp-616210", "action_prompt": "Change the atom at index 18 into Nd in the cif file. The indices of atoms are started from 0.", "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 Pr5In11Ni2NdNi3\n_chemical_formula_sum \"Pr5 In11 Ni5 Nd1\"\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0375 0.6890 0.0000 1.0000\n Pr Pr2 1.0000 0.3110 0.9625 0.0000 1.0000\n Pr Pr3 1.0000 0.6890 0.0375 0.0000 1.0000\n Pr Pr4 1.0000 0.9625 0.3110 0.0000 1.0000\n Pr Pr5 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.3035 0.3035 0.0000 1.0000\n In In2 1.0000 0.6965 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 Nd Nd1 1.0000 0.4437 0.7193 0.0000 1.0000\n Ni Ni3 1.0000 0.0939 0.9061 0.5000 1.0000\n Ni Ni4 1.0000 0.7193 0.4437 0.0000 1.0000\n Ni Ni5 1.0000 0.2807 0.5563 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2b1a4c08-31e8-49f0-8cbe-dd78722644e1", "mp_id": "mp-616407", "action_prompt": "Change the atom at index 2 into Ta in the cif file. The indices of atoms are started from 0.", "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 N2TaN5O12\n_chemical_formula_sum \"N7 Ta1 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 Ta Ta1 1.0000 0.4013 0.3588 0.1260 1.0000\n N N3 1.0000 0.9280 0.9986 0.3440 1.0000\n N N4 1.0000 0.9013 0.1412 0.8740 1.0000\n N N5 1.0000 0.4280 0.5014 0.6560 1.0000\n N N6 1.0000 0.0720 0.4986 0.1560 1.0000\n N N7 1.0000 0.5720 0.0014 0.8440 1.0000\n O O1 1.0000 0.0263 0.7662 0.7193 1.0000\n O O2 1.0000 0.0076 0.0865 0.9914 1.0000\n O O3 1.0000 0.9737 0.2662 0.7807 1.0000\n O O4 1.0000 0.4442 0.3883 0.5569 1.0000\n O O5 1.0000 0.9924 0.5865 0.5086 1.0000\n O O6 1.0000 0.4737 0.2338 0.2193 1.0000\n O O7 1.0000 0.5263 0.7338 0.2807 1.0000\n O O8 1.0000 0.4924 0.9135 0.4914 1.0000\n O O9 1.0000 0.5558 0.8883 0.9431 1.0000\n O O10 1.0000 0.9442 0.1117 0.4431 1.0000\n O O11 1.0000 0.5076 0.4135 0.0086 1.0000\n O O12 1.0000 0.0558 0.6117 0.0569 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "834e51dc-dd59-49f9-a981-322e405fa06d", "mp_id": "mp-621964", "action_prompt": "Change the atom at index 20 into V in the cif file. The indices of atoms are started from 0.", "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 K8Rb4Bi4Se4VSe7\n_chemical_formula_sum \"K8 Rb4 Bi4 Se11 V1\"\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 V V1 1.0000 0.3942 0.9972 0.2768 1.0000\n Se Se5 1.0000 0.7768 0.1058 0.0028 1.0000\n Se Se6 1.0000 0.9972 0.2768 0.3942 1.0000\n Se Se7 1.0000 0.1058 0.0028 0.7768 1.0000\n Se Se8 1.0000 0.7232 0.8942 0.5028 1.0000\n Se Se9 1.0000 0.4972 0.2232 0.6058 1.0000\n Se Se10 1.0000 0.6058 0.4972 0.2232 1.0000\n Se Se11 1.0000 0.2232 0.6058 0.4972 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "45acee30-ac03-4524-91fc-567f51721ebc", "mp_id": "mp-6257", "action_prompt": "Change the atom at index 2 into Dy in the cif file. The indices of atoms are started from 0.", "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 Cs2DyNbB4O12\n_chemical_formula_sum \"Cs2 Dy1 Nb1 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 Dy Dy1 1.0000 0.1160 0.5000 0.3332 1.0000\n Nb Nb1 1.0000 0.8840 0.0000 0.8332 1.0000\n B B1 1.0000 0.9893 0.6632 0.0451 1.0000\n B B2 1.0000 0.0107 0.8368 0.5451 1.0000\n B B3 1.0000 0.0107 0.1632 0.5451 1.0000\n B B4 1.0000 0.9893 0.3368 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": "ChangeAtomAction", "problem_id": "912f6c5d-5bac-4542-9358-127b64d204af", "mp_id": "mp-625744", "action_prompt": "Change the atom at index 13 into Pb in the cif file. The indices of atoms are started from 0.", "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 Mo2H8O3PbO6\n_chemical_formula_sum \"Mo2 H8 O9 Pb1\"\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 0.9723 0.0454 0.9684 1.0000\n Pb Pb1 1.0000 0.4723 0.9546 0.0316 1.0000\n O O4 1.0000 0.7176 0.0230 0.4563 1.0000\n O O5 1.0000 0.2176 0.9770 0.5437 1.0000\n O O6 1.0000 0.7586 0.5637 0.2226 1.0000\n O O7 1.0000 0.7385 0.4193 0.7773 1.0000\n O O8 1.0000 0.2586 0.4363 0.7774 1.0000\n O O9 1.0000 0.2385 0.5807 0.2227 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "aea32e91-bdd1-4654-9c84-a56fb31c55e3", "mp_id": "mp-626565", "action_prompt": "Change the atom at index 11 into Br in the cif file. The indices of atoms are started from 0.", "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 Ti6H4OBrO12\n_chemical_formula_sum \"Ti6 H4 O13 Br1\"\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 0.2758 0.2849 0.9570 1.0000\n H H4 1.0000 0.7151 0.7242 0.0430 1.0000\n O O1 1.0000 0.2113 0.2139 0.9451 1.0000\n Br Br1 1.0000 0.7861 0.7887 0.0549 1.0000\n O O2 1.0000 0.1967 0.2011 0.6505 1.0000\n O O3 1.0000 0.7989 0.8033 0.3495 1.0000\n O O4 1.0000 0.1334 0.2227 0.3639 1.0000\n O O5 1.0000 0.7773 0.8666 0.6361 1.0000\n O O6 1.0000 0.1400 0.1475 0.1265 1.0000\n O O7 1.0000 0.8525 0.8600 0.8735 1.0000\n O O8 1.0000 0.2886 0.2937 0.8561 1.0000\n O O9 1.0000 0.7063 0.7114 0.1439 1.0000\n O O10 1.0000 0.2626 0.2749 0.5517 1.0000\n O O11 1.0000 0.7251 0.7374 0.4483 1.0000\n O O12 1.0000 0.2500 0.2520 0.2609 1.0000\n O O13 1.0000 0.7480 0.7500 0.7391 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "88b2b742-756a-46fc-892f-e994e0f13bf2", "mp_id": "mp-630976", "action_prompt": "Change the atom at index 5 into At in the cif file. The indices of atoms are started from 0.", "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 In5AtIn6Ir4\n_chemical_formula_sum \"In11 At1 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 0.6498 0.3502 0.2430 1.0000\n In In4 1.0000 0.5000 1.0000 1e-06 1.0000\n In In5 1.0000 0.3502 0.6498 0.2430 1.0000\n At At1 1.0000 0.3502 0.6498 0.7570 1.0000\n In In6 1.0000 0.0000 0.5000 0.0000 1.0000\n In In7 1.0000 0.1498 0.1498 0.2570 1.0000\n In In8 1.0000 0.1498 0.1498 0.7430 1.0000\n In In9 1.0000 0.5000 1.0000 0.5000 1.0000\n In In10 1.0000 0.8502 0.8502 0.7430 1.0000\n In In11 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": "ChangeAtomAction", "problem_id": "0f75d68f-a9a9-4726-bdb2-341766ed792b", "mp_id": "mp-637599", "action_prompt": "Change the atom at index 10 into Fm in the cif file. The indices of atoms are started from 0.", "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 Bi8O2FmO9\n_chemical_formula_sum \"Bi8 O11 Fm1\"\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 Fm Fm1 1.0000 0.7485 0.2485 0.0000 1.0000\n O O3 1.0000 0.5000 0.0000 0.0000 1.0000\n O O4 1.0000 0.7553 0.7447 0.5000 1.0000\n O O5 1.0000 0.2485 0.2515 0.0000 1.0000\n O O6 1.0000 0.0000 0.0000 0.5000 1.0000\n O O7 1.0000 0.7447 0.2447 0.5000 1.0000\n O O8 1.0000 0.2553 0.7553 0.5000 1.0000\n O O9 1.0000 0.7515 0.7485 0.0000 1.0000\n O O10 1.0000 0.0000 0.5000 0.0000 1.0000\n O O11 1.0000 0.5000 0.5000 0.5000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b37ab8c7-84e7-45c3-82ba-cb961a37da7d", "mp_id": "mp-639826", "action_prompt": "Change the atom at index 22 into Os in the cif file. The indices of atoms are started from 0.", "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 C16Se6OsSeN16\n_chemical_formula_sum \"C16 Se7 Os1 N16\"\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.7272 0.6930 0.3629 1.0000\n C C2 1.0000 0.4087 0.1074 0.8882 1.0000\n C C3 1.0000 0.2272 0.3070 0.1371 1.0000\n C C4 1.0000 0.2728 0.3070 0.6371 1.0000\n C C5 1.0000 0.7272 0.1930 0.1371 1.0000\n C C6 1.0000 0.5913 0.3926 0.3882 1.0000\n C C7 1.0000 0.9087 0.3926 0.8882 1.0000\n C C8 1.0000 0.0913 0.6074 0.1118 1.0000\n C C9 1.0000 0.4087 0.6074 0.6118 1.0000\n C C10 1.0000 0.0913 0.1074 0.3882 1.0000\n C C11 1.0000 0.9087 0.8926 0.6118 1.0000\n C C12 1.0000 0.7728 0.1930 0.6371 1.0000\n C C13 1.0000 0.2272 0.8070 0.3629 1.0000\n C C14 1.0000 0.5913 0.8926 0.1118 1.0000\n C C15 1.0000 0.7728 0.6930 0.8629 1.0000\n C C16 1.0000 0.2728 0.8070 0.8629 1.0000\n Se Se1 1.0000 0.3347 0.5128 0.1276 1.0000\n Se Se2 1.0000 0.6653 0.4871 0.8724 1.0000\n Se Se3 1.0000 0.1653 0.0128 0.8724 1.0000\n Se Se4 1.0000 0.3347 0.0128 0.3724 1.0000\n Se Se5 1.0000 0.6653 0.9871 0.6276 1.0000\n Se Se6 1.0000 0.8347 0.9871 0.1276 1.0000\n Os Os1 1.0000 0.1653 0.5128 0.6276 1.0000\n Se Se7 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": "ChangeAtomAction", "problem_id": "a5327545-224b-40df-be6c-fa6e55537604", "mp_id": "mp-642315", "action_prompt": "Change the atom at index 32 into Kr in the cif file. The indices of atoms are started from 0.", "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 Lu24Cu4Te4KrTe3\n_chemical_formula_sum \"Lu24 Cu4 Te7 Kr1\"\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.7500 0.9400 0.6414 1.0000\n Lu Lu2 1.0000 0.2500 0.3803 0.4757 1.0000\n Lu Lu3 1.0000 0.2500 0.1197 0.9757 1.0000\n Lu Lu4 1.0000 0.2500 0.3094 0.1086 1.0000\n Lu Lu5 1.0000 0.7500 0.2369 0.2319 1.0000\n Lu Lu6 1.0000 0.2500 0.7631 0.7681 1.0000\n Lu Lu7 1.0000 0.7500 0.6906 0.8914 1.0000\n Lu Lu8 1.0000 0.2500 0.0297 0.1545 1.0000\n Lu Lu9 1.0000 0.7500 0.1123 0.4937 1.0000\n Lu Lu10 1.0000 0.2500 0.4703 0.6545 1.0000\n Lu Lu11 1.0000 0.7500 0.8803 0.0243 1.0000\n Lu Lu12 1.0000 0.7500 0.5600 0.1414 1.0000\n Lu Lu13 1.0000 0.7500 0.8094 0.3914 1.0000\n Lu Lu14 1.0000 0.7500 0.6197 0.5243 1.0000\n Lu Lu15 1.0000 0.2500 0.4400 0.8586 1.0000\n Lu Lu16 1.0000 0.2500 0.0600 0.3586 1.0000\n Lu Lu17 1.0000 0.2500 0.1906 0.6086 1.0000\n Lu Lu18 1.0000 0.2500 0.7369 0.2681 1.0000\n Lu Lu19 1.0000 0.7500 0.3877 0.9937 1.0000\n Lu Lu20 1.0000 0.7500 0.5297 0.3455 1.0000\n Lu Lu21 1.0000 0.2500 0.6123 0.0063 1.0000\n Lu Lu22 1.0000 0.7500 0.2631 0.7319 1.0000\n Lu Lu23 1.0000 0.7500 0.9703 0.8455 1.0000\n Lu Lu24 1.0000 0.2500 0.8877 0.5063 1.0000\n Cu Cu1 1.0000 0.7500 0.1362 0.0767 1.0000\n Cu Cu2 1.0000 0.2500 0.6362 0.4233 1.0000\n Cu Cu3 1.0000 0.2500 0.8638 0.9233 1.0000\n Cu Cu4 1.0000 0.7500 0.3638 0.5767 1.0000\n Te Te1 1.0000 0.2500 0.7331 0.6258 1.0000\n Te Te2 1.0000 0.7500 0.2669 0.3742 1.0000\n Te Te3 1.0000 0.2500 0.0459 0.7387 1.0000\n Te Te4 1.0000 0.2500 0.4541 0.2387 1.0000\n Kr Kr1 1.0000 0.7500 0.2331 0.8742 1.0000\n Te Te5 1.0000 0.7500 0.5459 0.7613 1.0000\n Te Te6 1.0000 0.2500 0.7669 0.1258 1.0000\n Te Te7 1.0000 0.7500 0.9541 0.2613 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b8c990f2-03a1-468f-a922-02a0af49b47e", "mp_id": "mp-644221", "action_prompt": "Change the atom at index 22 into S in the cif file. The indices of atoms are started from 0.", "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 H12C4S4Cl2SClO4\n_chemical_formula_sum \"H12 C4 S5 Cl3 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 0.9629 0.8366 0.4544 1.0000\n H H8 1.0000 0.5371 0.8366 0.9544 1.0000\n H H9 1.0000 0.2035 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 S S5 1.0000 0.9837 0.4627 0.2015 1.0000\n Cl Cl3 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": "ChangeAtomAction", "problem_id": "e6424903-3c04-4951-9c2e-0e86c5bc4965", "mp_id": "mp-644529", "action_prompt": "Change the atom at index 0 into Bh in the cif file. The indices of atoms are started from 0.", "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 BhTb2Ga6Co9\n_chemical_formula_sum \"Bh1 Tb2 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 Bh Bh1 1.0000 0.6667 0.3333 0.5000 1.0000\n Tb Tb1 1.0000 0.3333 0.6667 0.5000 1.0000\n Tb Tb2 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 0.3665 0.1833 0.0000 1.0000\n Co Co4 1.0000 0.1833 0.8167 0.0000 1.0000\n Co Co5 1.0000 0.6335 0.8167 0.0000 1.0000\n Co Co6 1.0000 0.1833 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": "ChangeAtomAction", "problem_id": "f539fe4e-f5f8-4356-8e16-7ee6527f890f", "mp_id": "mp-644741", "action_prompt": "Change the atom at index 15 into Fe in the cif file. The indices of atoms are started from 0.", "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 In8O7FeO4\n_chemical_formula_sum \"In8 O11 Fe1\"\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 0.2500 0.7656 0.4517 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 Fe Fe1 1.0000 0.2500 0.3798 0.4326 1.0000\n O O8 1.0000 0.2500 0.1497 0.2216 1.0000\n O O9 1.0000 0.2500 0.5208 0.9008 1.0000\n O O10 1.0000 0.2500 0.0208 0.5992 1.0000\n O O11 1.0000 0.7500 0.1202 0.9326 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bc8c6e61-8fbe-4ed7-94ea-2b1841a446ab", "mp_id": "mp-654225", "action_prompt": "Change the atom at index 33 into As in the cif file. The indices of atoms are started from 0.", "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 K4Fe4Se8O17AsO6\n_chemical_formula_sum \"K4 Fe4 Se8 O23 As1\"\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 0.2500 0.9267 0.1707 1.0000\n O O15 1.0000 0.5067 0.8794 0.7060 1.0000\n O O16 1.0000 0.4933 0.3794 0.7940 1.0000\n O O17 1.0000 0.9930 0.7877 0.0042 1.0000\n As As1 1.0000 0.4933 0.1206 0.2940 1.0000\n O O18 1.0000 0.5070 0.7123 0.5042 1.0000\n O O19 1.0000 0.7500 0.9927 0.4773 1.0000\n O O20 1.0000 0.0070 0.2877 0.4958 1.0000\n O O21 1.0000 0.4930 0.2877 0.4958 1.0000\n O O22 1.0000 0.7500 0.4267 0.3293 1.0000\n O O23 1.0000 0.7500 0.0733 0.8293 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7a769e20-c702-4419-90b3-05db0a060803", "mp_id": "mp-6653", "action_prompt": "Change the atom at index 6 into No in the cif file. The indices of atoms are started from 0.", "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 Ba2ErNbO2NoO3\n_chemical_formula_sum \"Ba2 Er1 Nb1 O5 No1\"\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 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7380 0.7380 0.2620 1.0000\n O O2 1.0000 0.7380 0.2620 0.7380 1.0000\n No No1 1.0000 0.2620 0.7380 0.2620 1.0000\n O O3 1.0000 0.7380 0.2620 0.2620 1.0000\n O O4 1.0000 0.2620 0.2620 0.7380 1.0000\n O O5 1.0000 0.2620 0.7380 0.7380 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9e06287c-8613-4c80-a8e7-36f71381701a", "mp_id": "mp-667200", "action_prompt": "Change the atom at index 18 into Fr in the cif file. The indices of atoms are started from 0.", "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 Na4Ca8Ti4Si2FrSi5O32F4\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si7 Fr1 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 Fr Fr1 1.0000 0.3113 0.0579 0.1532 1.0000\n Si Si3 1.0000 0.3129 0.5947 0.1518 1.0000\n Si Si4 1.0000 0.0435 0.9363 0.3471 1.0000\n Si Si5 1.0000 0.0440 0.4029 0.3495 1.0000\n Si Si6 1.0000 0.4255 0.5495 0.6490 1.0000\n Si Si7 1.0000 0.7136 0.4049 0.8444 1.0000\n O O1 1.0000 0.2965 0.7228 0.9502 1.0000\n O O2 1.0000 0.2900 0.9041 0.3114 1.0000\n O O3 1.0000 0.3357 0.4815 0.0726 1.0000\n O O4 1.0000 0.3227 0.2211 0.9422 1.0000\n O O5 1.0000 0.3280 0.0964 0.0745 1.0000\n O O6 1.0000 0.7639 0.2737 0.0472 1.0000\n O O7 1.0000 0.6858 0.6082 0.6659 1.0000\n O O8 1.0000 0.9382 0.4006 0.7958 1.0000\n O O9 1.0000 0.4813 0.7253 0.4535 1.0000\n O O10 1.0000 0.3883 0.4804 0.5653 1.0000\n O O11 1.0000 0.3902 0.0923 0.5646 1.0000\n O O12 1.0000 0.6801 0.0543 0.6661 1.0000\n O O13 1.0000 0.9486 0.8968 0.8049 1.0000\n O O14 1.0000 0.0313 0.5146 0.4296 1.0000\n O O15 1.0000 0.1966 0.0850 0.6932 1.0000\n O O16 1.0000 0.7328 0.9115 0.9272 1.0000\n O O17 1.0000 0.5442 0.1001 0.1980 1.0000\n O O18 1.0000 0.7515 0.5278 0.9212 1.0000\n O O19 1.0000 0.4650 0.9083 0.8127 1.0000\n O O20 1.0000 0.2894 0.4036 0.3136 1.0000\n O O21 1.0000 0.0564 0.0905 0.1833 1.0000\n O O22 1.0000 0.9596 0.2735 0.5453 1.0000\n O O23 1.0000 0.2019 0.6114 0.6949 1.0000\n O O24 1.0000 0.0554 0.5893 0.1793 1.0000\n O O25 1.0000 0.4036 0.2179 0.4355 1.0000\n O O26 1.0000 0.0284 0.8989 0.4262 1.0000\n O O27 1.0000 0.8081 0.4096 0.3061 1.0000\n O O28 1.0000 0.0576 0.7817 0.5586 1.0000\n O O29 1.0000 0.5415 0.5965 0.1985 1.0000\n O O30 1.0000 0.4586 0.4040 0.8141 1.0000\n O O31 1.0000 0.8065 0.8890 0.3042 1.0000\n O O32 1.0000 0.7290 0.7745 0.0561 1.0000\n F F1 1.0000 0.3149 0.8170 0.1322 1.0000\n F F2 1.0000 0.9983 0.1782 0.3665 1.0000\n F F3 1.0000 0.7480 0.1865 0.8666 1.0000\n F F4 1.0000 0.4569 0.3375 0.6745 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4ea0b2a9-ab06-4193-88ce-7fa022d0ad81", "mp_id": "mp-669359", "action_prompt": "Change the atom at index 11 into In in the cif file. The indices of atoms are started from 0.", "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 K4Nd7InNd4Te32\n_chemical_formula_sum \"K4 Nd11 In1 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 In In1 1.0000 0.4159 0.5944 0.1484 1.0000\n Nd Nd8 1.0000 0.0841 0.0944 0.1484 1.0000\n Nd Nd9 1.0000 0.5848 0.9206 0.8499 1.0000\n Nd Nd10 1.0000 0.7491 0.5857 0.1539 1.0000\n Nd Nd11 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 0.7546 0.1453 0.9181 1.0000\n Te Te28 1.0000 0.9206 0.0289 0.3312 1.0000\n Te Te29 1.0000 0.4195 0.9494 0.6681 1.0000\n Te Te30 1.0000 0.4035 0.7901 0.3288 1.0000\n Te Te31 1.0000 0.9200 0.8503 0.0871 1.0000\n Te Te32 1.0000 0.9146 0.3551 0.0856 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5049d05b-e69b-4b9d-89c3-4355166f80fb", "mp_id": "mp-669377", "action_prompt": "Change the atom at index 19 into Cm in the cif file. The indices of atoms are started from 0.", "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 Ba8Ca4W4N3CmN12\n_chemical_formula_sum \"Ba8 Ca4 W4 N15 Cm1\"\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 Cm Cm1 1.0000 0.5080 0.8224 0.6589 1.0000\n N N4 1.0000 0.2392 0.5911 0.4276 1.0000\n N N5 1.0000 0.7420 0.4276 0.5911 1.0000\n N N6 1.0000 0.9966 0.0195 0.7011 1.0000\n N N7 1.0000 0.5489 0.9672 0.2534 1.0000\n N N8 1.0000 0.4276 0.7420 0.2392 1.0000\n N N9 1.0000 0.9672 0.5489 0.2305 1.0000\n N N10 1.0000 0.2828 0.7011 0.0195 1.0000\n N N11 1.0000 0.8224 0.5080 0.0108 1.0000\n N N12 1.0000 0.2305 0.2534 0.9672 1.0000\n N N13 1.0000 0.5911 0.2392 0.7420 1.0000\n N N14 1.0000 0.2534 0.2305 0.5489 1.0000\n N N15 1.0000 0.0195 0.9966 0.2828 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "31ef0388-ff19-4270-b08a-cccfcffa6996", "mp_id": "mp-672228", "action_prompt": "Change the atom at index 10 into Be in the cif file. The indices of atoms are started from 0.", "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 Ti8As2BeAs13\n_chemical_formula_sum \"Ti8 As15 Be1\"\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 0.0000 0.6584 0.0183 1.0000\n Ti Ti3 1.0000 0.5000 0.5839 0.7162 1.0000\n Ti Ti4 1.0000 0.5000 0.8416 0.5183 1.0000\n Ti Ti5 1.0000 0.0000 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 Be Be1 1.0000 0.0000 0.9631 0.3998 1.0000\n As As3 1.0000 0.0000 0.7824 0.7666 1.0000\n As As4 1.0000 0.0000 0.1024 0.0810 1.0000\n As As5 1.0000 0.0000 0.3276 0.3987 1.0000\n As As6 1.0000 0.0000 0.6724 0.6013 1.0000\n As As7 1.0000 0.5000 0.1724 0.8987 1.0000\n As As8 1.0000 0.5000 0.6024 0.4190 1.0000\n As As9 1.0000 0.5000 0.3977 0.5810 1.0000\n As As10 1.0000 0.0000 0.2176 0.2334 1.0000\n As As11 1.0000 0.0000 0.0369 0.6002 1.0000\n As As12 1.0000 0.5000 0.2824 0.7334 1.0000\n As As13 1.0000 0.5000 0.4631 0.1002 1.0000\n As As14 1.0000 0.5000 0.8276 0.1013 1.0000\n As As15 1.0000 0.0000 0.8977 0.9190 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bfa5c9ea-bc63-4b07-a8d0-ae5a3bd458ec", "mp_id": "mp-672972", "action_prompt": "Change the atom at index 25 into Pt in the cif file. The indices of atoms are started from 0.", "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 Sn4P12O9PtO26\n_chemical_formula_sum \"Sn4 P12 O35 Pt1\"\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 Pt Pt1 1.0000 0.3323 0.1528 0.5984 1.0000\n O O10 1.0000 0.5667 0.0720 0.6822 1.0000\n O O11 1.0000 0.8505 0.7693 0.9425 1.0000\n O O12 1.0000 0.8108 0.3809 0.9518 1.0000\n O O13 1.0000 0.4660 0.7028 0.7635 1.0000\n O O14 1.0000 0.6472 0.9839 0.2387 1.0000\n O O15 1.0000 0.8318 0.5066 0.4417 1.0000\n O O16 1.0000 0.6547 0.6929 0.5521 1.0000\n O O17 1.0000 0.1892 0.6191 0.0482 1.0000\n O O18 1.0000 0.9701 0.4406 0.7730 1.0000\n O O19 1.0000 0.1495 0.2307 0.0575 1.0000\n O O20 1.0000 0.9316 0.1863 0.3079 1.0000\n O O21 1.0000 0.1489 0.1034 0.8037 1.0000\n O O22 1.0000 0.8511 0.8966 0.1963 1.0000\n O O23 1.0000 0.0299 0.5594 0.2270 1.0000\n O O24 1.0000 0.6084 0.3575 0.6665 1.0000\n O O25 1.0000 0.3528 0.0161 0.7613 1.0000\n O O26 1.0000 0.6093 0.5721 0.2792 1.0000\n O O27 1.0000 0.9116 0.1640 0.8094 1.0000\n O O28 1.0000 0.2720 0.8703 0.4862 1.0000\n O O29 1.0000 0.2978 0.0008 0.9717 1.0000\n O O30 1.0000 0.5340 0.2972 0.2365 1.0000\n O O31 1.0000 0.8040 0.6291 0.0972 1.0000\n O O32 1.0000 0.2752 0.5892 0.8480 1.0000\n O O33 1.0000 0.6677 0.8472 0.4016 1.0000\n O O34 1.0000 0.0884 0.8360 0.1906 1.0000\n O O35 1.0000 0.7248 0.4108 0.1520 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2b3faec4-fbe7-4bc4-84b5-7b67e226d0a9", "mp_id": "mp-6745", "action_prompt": "Change the atom at index 9 into Tm in the cif file. The indices of atoms are started from 0.", "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 Li2Ga2Si4OTmO10\n_chemical_formula_sum \"Li2 Ga2 Si4 O11 Tm1\"\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 0.3871 0.2059 0.2376 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 Tm Tm1 1.0000 0.3549 0.3558 0.4486 1.0000\n O O2 1.0000 0.6442 0.6451 0.0514 1.0000\n O O3 1.0000 0.6451 0.6442 0.5514 1.0000\n O O4 1.0000 0.9704 0.8017 0.1440 1.0000\n O O5 1.0000 0.6273 0.1078 0.1715 1.0000\n O O6 1.0000 0.0296 0.1983 0.8560 1.0000\n O O7 1.0000 0.8017 0.9704 0.6440 1.0000\n O O8 1.0000 0.1983 0.0296 0.3560 1.0000\n O O9 1.0000 0.3727 0.8922 0.8285 1.0000\n O O10 1.0000 0.1078 0.6273 0.6715 1.0000\n O O11 1.0000 0.8922 0.3727 0.3285 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c8227904-a126-4811-a81b-1bcbe3f4c351", "mp_id": "mp-675118", "action_prompt": "Change the atom at index 20 into Ra in the cif file. The indices of atoms are started from 0.", "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 Y2Th8O10RaO8\n_chemical_formula_sum \"Y2 Th8 O18 Ra1\"\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 Ra Ra1 1.0000 0.4971 0.0037 0.0499 1.0000\n O O11 1.0000 0.5025 0.9962 0.1528 1.0000\n O O12 1.0000 0.0021 0.4957 0.1411 1.0000\n O O13 1.0000 0.5039 0.0007 0.2508 1.0000\n O O14 1.0000 0.0025 0.5018 0.3487 1.0000\n O O15 1.0000 0.5006 0.0023 0.4497 1.0000\n O O16 1.0000 0.0005 0.5032 0.5500 1.0000\n O O17 1.0000 0.4988 0.0032 0.6499 1.0000\n O O18 1.0000 0.9967 0.5010 0.7514 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "67b2fc57-7f42-41e1-baa2-6e0a378916fd", "mp_id": "mp-675519", "action_prompt": "Change the atom at index 10 into Br in the cif file. The indices of atoms are started from 0.", "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 Tl6In4BrIn9Se20\n_chemical_formula_sum \"Tl6 In13 Br1 Se20\"\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2502 0.4998 0.7500 1.0000\n Tl Tl2 1.0000 0.6511 0.1003 0.9496 1.0000\n Tl Tl3 1.0000 0.3489 0.8997 0.0504 1.0000\n Tl Tl4 1.0000 0.7498 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 Br Br1 1.0000 0.5498 0.6998 0.6501 1.0000\n In In5 1.0000 0.6495 0.6001 0.9499 1.0000\n In In6 1.0000 0.7504 0.9999 0.2500 1.0000\n In In7 1.0000 0.9502 0.3001 0.8500 1.0000\n In In8 1.0000 0.0501 0.1998 0.1499 1.0000\n In In9 1.0000 0.0498 0.6999 0.1500 1.0000\n In In10 1.0000 0.1501 0.6002 0.4500 1.0000\n In In11 1.0000 0.4504 0.8000 0.3501 1.0000\n In In12 1.0000 0.4502 0.3001 0.3499 1.0000\n In In13 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": "ChangeAtomAction", "problem_id": "31396297-93b8-4a08-801b-264478e221f7", "mp_id": "mp-675778", "action_prompt": "Change the atom at index 9 into Cl in the cif file. The indices of atoms are started from 0.", "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 NaY2F6Cl\n_chemical_formula_sum \"Na1 Y2 F6 Cl1\"\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y1 1.0000 0.5865 0.5865 0.2926 1.0000\n Y Y2 1.0000 0.4135 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 Cl Cl1 1.0000 0.9339 0.9339 0.2441 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a7a873f1-71b4-48f5-88b9-8e14e34709c7", "mp_id": "mp-676", "action_prompt": "Change the atom at index 7 into Ho in the cif file. The indices of atoms are started from 0.", "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 Ca2N5HoN6\n_chemical_formula_sum \"Ca2 N11 Ho1\"\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 0.7496 0.2500 0.5008 1.0000\n N N5 1.0000 0.9996 0.7500 0.0008 1.0000\n Ho Ho1 1.0000 0.2504 0.7500 0.4992 1.0000\n N N6 1.0000 0.3314 0.8870 0.5030 1.0000\n N N7 1.0000 0.2215 0.6130 0.9970 1.0000\n N N8 1.0000 0.7816 0.8870 0.9970 1.0000\n N N9 1.0000 0.1655 0.6130 0.5030 1.0000\n N N10 1.0000 0.6686 0.1130 0.4970 1.0000\n N N11 1.0000 0.7785 0.3870 0.0030 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0b523a1e-2496-49f1-b4d7-169b3a70389e", "mp_id": "mp-676275", "action_prompt": "Change the atom at index 0 into Fm in the cif file. The indices of atoms are started from 0.", "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 FmNdPb5F16\n_chemical_formula_sum \"Fm1 Nd1 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 Fm Fm1 1.0000 0.0533 0.0533 0.3080 1.0000\n Nd Nd1 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 0.3254 0.3254 0.1587 1.0000\n F F15 1.0000 0.3758 0.3758 0.9829 1.0000\n F F16 1.0000 0.6863 0.6863 0.0598 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "42b2962d-609b-4f02-9706-584ed204a03b", "mp_id": "mp-676816", "action_prompt": "Change the atom at index 10 into Ba in the cif file. The indices of atoms are started from 0.", "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 La2PbF7Ba\n_chemical_formula_sum \"La2 Pb1 F7 Ba1\"\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 0.4965 0.2839 0.0181 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 Ba Ba1 1.0000 0.4503 0.7181 0.9176 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "07311ec8-6569-4142-ba18-cfd10085eaab", "mp_id": "mp-676881", "action_prompt": "Change the atom at index 35 into Be in the cif file. The indices of atoms are started from 0.", "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 Ho8Zr6O21BeO2\n_chemical_formula_sum \"Ho8 Zr6 O23 Be1\"\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 0.9261 0.6822 0.2788 1.0000\n O O11 1.0000 0.1853 0.5936 0.4705 1.0000\n O O12 1.0000 0.5916 0.4330 0.8421 1.0000\n O O13 1.0000 0.4290 0.5841 0.6580 1.0000\n O O14 1.0000 0.8270 0.4240 0.0341 1.0000\n O O15 1.0000 0.0752 0.3055 0.2081 1.0000\n O O16 1.0000 0.5710 0.4159 0.3420 1.0000\n O O17 1.0000 0.4114 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 Be Be1 1.0000 0.6793 0.0574 0.2159 1.0000\n O O22 1.0000 0.9249 0.0775 0.4063 1.0000\n O O23 1.0000 0.6837 0.0379 0.7047 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7fa5914a-355a-4099-8121-3062d936da2d", "mp_id": "mp-677725", "action_prompt": "Change the atom at index 14 into O in the cif file. The indices of atoms are started from 0.", "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 SrLa11Mg2OGa9O34\n_chemical_formula_sum \"Sr1 La11 Mg2 O35 Ga9\"\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 O O1 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 O2 1.0000 0.0269 0.5439 0.8700 1.0000\n O O3 1.0000 0.1439 0.6380 0.9669 1.0000\n O O4 1.0000 0.1276 0.1276 0.9458 1.0000\n O O5 1.0000 0.7178 0.2002 0.7007 1.0000\n O O6 1.0000 0.8096 0.2920 0.8004 1.0000\n O O7 1.0000 0.5439 0.0269 0.8700 1.0000\n O O8 1.0000 0.6380 0.1439 0.9669 1.0000\n O O9 1.0000 0.7957 0.7957 0.7717 1.0000\n O O10 1.0000 0.3633 0.8692 0.5334 1.0000\n O O11 1.0000 0.4617 0.9661 0.6360 1.0000\n O O12 1.0000 0.2002 0.7178 0.7007 1.0000\n O O13 1.0000 0.2920 0.8096 0.8004 1.0000\n O O14 1.0000 0.8573 0.8573 0.5561 1.0000\n O O15 1.0000 0.4773 0.4773 0.6068 1.0000\n O O16 1.0000 0.0317 0.5319 0.3670 1.0000\n O O17 1.0000 0.1347 0.6376 0.4657 1.0000\n O O18 1.0000 0.8692 0.3633 0.5334 1.0000\n O O19 1.0000 0.9661 0.4617 0.6360 1.0000\n O O20 1.0000 0.5282 0.5282 0.3891 1.0000\n O O21 1.0000 0.1398 0.1398 0.4440 1.0000\n O O22 1.0000 0.6992 0.1981 0.2002 1.0000\n O O23 1.0000 0.8016 0.3025 0.2994 1.0000\n O O24 1.0000 0.5319 0.0317 0.3670 1.0000\n O O25 1.0000 0.6376 0.1347 0.4657 1.0000\n O O26 1.0000 0.1950 0.1950 0.2224 1.0000\n O O27 1.0000 0.8058 0.8058 0.2778 1.0000\n O O28 1.0000 0.3695 0.8693 0.0349 1.0000\n O O29 1.0000 0.4696 0.9686 0.1334 1.0000\n O O30 1.0000 0.1981 0.6992 0.2002 1.0000\n O O31 1.0000 0.3025 0.8016 0.2994 1.0000\n O O32 1.0000 0.8611 0.8611 0.0545 1.0000\n O O33 1.0000 0.4728 0.4728 0.1113 1.0000\n O O34 1.0000 0.8693 0.3695 0.0349 1.0000\n O O35 1.0000 0.9686 0.4696 0.1334 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e8b7ebbe-5d97-444d-bc25-dafa06edc7d9", "mp_id": "mp-6800", "action_prompt": "Change the atom at index 3 into Ar in the cif file. The indices of atoms are started from 0.", "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 K2LiArS2O8\n_chemical_formula_sum \"K2 Li1 Ar1 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 Ar Ar1 1.0000 0.6667 0.3333 0.9932 1.0000\n S S1 1.0000 0.3333 0.6667 0.8831 1.0000\n S S2 1.0000 0.6667 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": "ChangeAtomAction", "problem_id": "e724c7ee-241b-449e-bbc4-c2f6c9ca7ec5", "mp_id": "mp-680260", "action_prompt": "Change the atom at index 33 into In in the cif file. The indices of atoms are started from 0.", "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 Ti33InTi11Se16\n_chemical_formula_sum \"Ti44 In1 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 0.0924 0.8751 0.1786 1.0000\n Ti Ti24 1.0000 0.0008 0.5001 0.9997 1.0000\n Ti Ti25 1.0000 0.8977 0.3364 0.7939 1.0000\n Ti Ti26 1.0000 0.9128 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 In In1 1.0000 0.1067 0.6633 0.2061 1.0000\n Ti Ti34 1.0000 0.8215 0.2057 0.6400 1.0000\n Ti Ti35 1.0000 0.4473 0.2461 0.8951 1.0000\n Ti Ti36 1.0000 0.0074 0.2035 0.0135 1.0000\n Ti Ti37 1.0000 0.8683 0.9347 0.7302 1.0000\n Ti Ti38 1.0000 0.7117 0.3863 0.4206 1.0000\n Ti Ti39 1.0000 0.2236 0.5155 0.4409 1.0000\n Ti Ti40 1.0000 0.3450 0.0688 0.6839 1.0000\n Ti Ti41 1.0000 0.2188 0.9806 0.4372 1.0000\n Ti Ti42 1.0000 0.4803 0.0913 0.9564 1.0000\n Ti Ti43 1.0000 0.8180 0.7494 0.6278 1.0000\n Ti Ti44 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": "ChangeAtomAction", "problem_id": "02731a52-1b8c-40c0-814c-db9735bbd47f", "mp_id": "mp-684589", "action_prompt": "Change the atom at index 0 into Sm in the cif file. The indices of atoms are started from 0.", "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 SmBi7O10\n_chemical_formula_sum \"Sm1 Bi7 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 Sm Sm1 1.0000 0.1989 0.5411 0.7450 1.0000\n Bi Bi1 1.0000 0.2359 0.0310 0.7587 1.0000\n Bi Bi2 1.0000 0.7666 0.9620 0.7017 1.0000\n Bi Bi3 1.0000 0.7122 0.4408 0.7975 1.0000\n Bi Bi4 1.0000 0.0310 0.2359 0.2587 1.0000\n Bi Bi5 1.0000 0.4408 0.7122 0.2975 1.0000\n Bi Bi6 1.0000 0.5411 0.1989 0.2450 1.0000\n Bi Bi7 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 0.4857 0.5401 0.6436 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": "ChangeAtomAction", "problem_id": "1d879038-a2b2-4b64-983f-ab81f1ec6cd7", "mp_id": "mp-684710", "action_prompt": "Change the atom at index 13 into Ru in the cif file. The indices of atoms are started from 0.", "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 Cu13RuCu4S10\n_chemical_formula_sum \"Cu17 Ru1 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 0.2563 0.7494 0.7447 1.0000\n Cu Cu9 1.0000 0.1509 0.8489 0.4488 1.0000\n Cu Cu10 1.0000 0.6505 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 Ru Ru1 1.0000 0.3495 0.1511 0.0458 1.0000\n Cu Cu14 1.0000 0.6523 0.3481 0.9564 1.0000\n Cu Cu15 1.0000 0.5543 0.4452 0.6524 1.0000\n Cu Cu16 1.0000 0.8485 0.6506 0.5465 1.0000\n Cu Cu17 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": "ChangeAtomAction", "problem_id": "05894bce-fd9a-423f-a6ef-d84eb497953a", "mp_id": "mp-685224", "action_prompt": "Change the atom at index 10 into Pt in the cif file. The indices of atoms are started from 0.", "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 Sc10PtSc11Fe7S40\n_chemical_formula_sum \"Sc21 Pt1 Fe7 S40\"\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.4585 0.0249 0.9968 1.0000\n Sc Sc2 1.0000 0.5038 0.0143 0.0975 1.0000\n Sc Sc3 1.0000 0.4626 0.0111 0.2027 1.0000\n Sc Sc4 1.0000 0.5046 0.4939 0.0977 1.0000\n Sc Sc5 1.0000 0.5030 0.4923 0.2022 1.0000\n Sc Sc6 1.0000 0.5031 0.0119 0.2991 1.0000\n Sc Sc7 1.0000 0.4518 0.0171 0.4067 1.0000\n Sc Sc8 1.0000 0.0098 0.4981 0.0982 1.0000\n Sc Sc9 1.0000 0.5028 0.4913 0.2992 1.0000\n Sc Sc10 1.0000 0.5096 0.4796 0.4047 1.0000\n Pt Pt1 1.0000 0.9973 0.4609 0.6046 1.0000\n Sc Sc11 1.0000 0.0031 0.5017 0.7001 1.0000\n Sc Sc12 1.0000 0.5072 0.4889 0.4968 1.0000\n Sc Sc13 1.0000 0.0050 0.4968 0.3006 1.0000\n Sc Sc14 1.0000 0.4968 0.5006 0.6029 1.0000\n Sc Sc15 1.0000 0.9987 0.4599 0.8045 1.0000\n Sc Sc16 1.0000 0.4675 0.0017 0.8031 1.0000\n Sc Sc17 1.0000 0.0061 0.5006 0.9014 1.0000\n Sc Sc18 1.0000 0.4670 0.9967 0.6044 1.0000\n Sc Sc19 1.0000 0.0090 0.4993 0.4967 1.0000\n Sc Sc20 1.0000 0.4974 0.4997 0.8023 1.0000\n Sc Sc21 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": "ChangeAtomAction", "problem_id": "da171acf-ffa7-4fcb-bd3d-50f741057153", "mp_id": "mp-685418", "action_prompt": "Change the atom at index 51 into Kr in the cif file. The indices of atoms are started from 0.", "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 Fe16Cu8O27KrO4\n_chemical_formula_sum \"Fe16 Cu8 O31 Kr1\"\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 0.8958 0.8958 0.4598 1.0000\n O O21 1.0000 0.4067 0.8674 0.7161 1.0000\n O O22 1.0000 0.3575 0.3575 0.8507 1.0000\n O O23 1.0000 0.3723 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 Kr Kr1 1.0000 0.8404 0.3712 0.8475 1.0000\n O O28 1.0000 0.3948 0.8646 0.9674 1.0000\n O O29 1.0000 0.8646 0.3948 0.9674 1.0000\n O O30 1.0000 0.8763 0.8763 0.8467 1.0000\n O O31 1.0000 0.8603 0.8603 0.9692 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "70ea137d-5fe9-4326-b605-17e71a985d9f", "mp_id": "mp-690493", "action_prompt": "Change the atom at index 5 into K in the cif file. The indices of atoms are started from 0.", "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 Li4MoKMo2O8\n_chemical_formula_sum \"Li4 Mo3 K1 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 K K1 1.0000 0.9984 0.2498 0.7498 1.0000\n Mo Mo2 1.0000 0.0016 0.7502 0.2502 1.0000\n Mo Mo3 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 0.2329 0.5841 0.5856 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ffc0a0a4-6732-4d5e-be3e-9cc06ae7454f", "mp_id": "mp-690517", "action_prompt": "Change the atom at index 12 into Li in the cif file. The indices of atoms are started from 0.", "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 La4Ni2O6LiO\n_chemical_formula_sum \"La4 Ni2 O7 Li1\"\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 0.7662 0.2338 0.9833 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 Li Li1 1.0000 0.4568 0.5432 0.1357 1.0000\n O O7 1.0000 0.1024 0.8976 0.9964 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "21bf6215-834b-4edb-bb63-a9a3b8ebbdec", "mp_id": "mp-690674", "action_prompt": "Change the atom at index 9 into N in the cif file. The indices of atoms are started from 0.", "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 Nd4As4SeNSe2\n_chemical_formula_sum \"Nd4 As4 Se3 N1\"\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 0.2195 0.7805 0.5000 1.0000\n As As4 1.0000 0.2805 0.7195 0.0000 1.0000\n Se Se1 1.0000 0.2461 0.2461 0.3127 1.0000\n N N1 1.0000 0.2539 0.2539 0.8127 1.0000\n Se Se2 1.0000 0.7539 0.7539 0.6873 1.0000\n Se Se3 1.0000 0.7461 0.7461 0.1873 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4a980c45-a94e-42ec-83b8-c91e82736a74", "mp_id": "mp-694979", "action_prompt": "Change the atom at index 1 into No in the cif file. The indices of atoms are started from 0.", "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 NaNoNa2Ti2Fe2P6O24\n_chemical_formula_sum \"Na3 No1 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 No No1 1.0000 0.5156 0.0052 0.2497 1.0000\n Na Na2 1.0000 0.2500 0.3838 0.9905 1.0000\n Na Na3 1.0000 0.6162 0.7500 0.0095 1.0000\n Ti Ti1 1.0000 0.1395 0.6434 0.3225 1.0000\n Ti Ti2 1.0000 0.3566 0.8605 0.6775 1.0000\n Fe Fe1 1.0000 0.6534 0.1471 0.8057 1.0000\n Fe Fe2 1.0000 0.8529 0.3466 0.1943 1.0000\n P P1 1.0000 0.7493 0.9515 0.5131 1.0000\n P P2 1.0000 0.0485 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": "ChangeAtomAction", "problem_id": "869cdbda-c80f-4523-9d3c-801ac33f30c9", "mp_id": "mp-695946", "action_prompt": "Change the atom at index 2 into Po in the cif file. The indices of atoms are started from 0.", "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 NiHPoH14C4S4N8Cl2\n_chemical_formula_sum \"Ni1 H15 Po1 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 Po Po1 1.0000 0.5346 0.1940 0.6484 1.0000\n H H2 1.0000 0.8862 0.5346 0.3406 1.0000\n H H3 1.0000 0.1940 0.5456 0.6594 1.0000\n H H4 1.0000 0.3936 0.6212 0.2162 1.0000\n H H5 1.0000 0.4049 0.1773 0.7838 1.0000\n H H6 1.0000 0.6212 0.4049 0.2276 1.0000\n H H7 1.0000 0.1773 0.3936 0.7724 1.0000\n H H8 1.0000 0.0395 0.4594 0.0199 1.0000\n H H9 1.0000 0.4394 0.0196 0.9801 1.0000\n H H10 1.0000 0.4594 0.4394 0.4198 1.0000\n H H11 1.0000 0.0196 0.0395 0.5802 1.0000\n H H12 1.0000 0.9447 0.6135 0.9931 1.0000\n H H13 1.0000 0.6204 0.9516 0.0069 1.0000\n H H14 1.0000 0.6135 0.6204 0.6688 1.0000\n H H15 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 0.0020 0.7816 0.7216 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": "ChangeAtomAction", "problem_id": "770289d2-607f-4f93-b55e-d98dfd020509", "mp_id": "mp-696298", "action_prompt": "Change the atom at index 11 into Si in the cif file. The indices of atoms are started from 0.", "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 B4H7SiC4O4\n_chemical_formula_sum \"B4 H7 Si1 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 0.7356 0.5695 0.5119 1.0000\n Si Si1 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": "ChangeAtomAction", "problem_id": "cc70b65e-504a-4e0b-b90f-a46c9327bfa6", "mp_id": "mp-696990", "action_prompt": "Change the atom at index 53 into Lv in the cif file. The indices of atoms are started from 0.", "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 Na4P4H12C8N12O13LvO2\n_chemical_formula_sum \"Na4 P4 H12 C8 N12 O15 Lv1\"\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 0.1977 0.2700 0.0991 1.0000\n N N5 1.0000 0.6324 0.0732 0.3739 1.0000\n N N6 1.0000 0.8676 0.0732 0.8739 1.0000\n N N7 1.0000 0.3676 0.9268 0.6261 1.0000\n N N8 1.0000 0.1324 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 Lv Lv1 1.0000 0.7060 0.2661 0.8108 1.0000\n O O14 1.0000 0.2060 0.7339 0.6892 1.0000\n O O15 1.0000 0.2940 0.7339 0.1892 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e30db5f2-7bc2-420a-b147-f3ada29b76ad", "mp_id": "mp-697075", "action_prompt": "Change the atom at index 0 into Tm in the cif file. The indices of atoms are started from 0.", "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 TmTi11Zn12N4\n_chemical_formula_sum \"Tm1 Ti11 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 Tm Tm1 1.0000 0.8198 0.8198 0.1802 1.0000\n Ti Ti1 1.0000 0.1802 0.1802 0.8198 1.0000\n Ti Ti2 1.0000 0.8198 0.1802 0.8198 1.0000\n Ti Ti3 1.0000 0.1802 0.8198 0.1802 1.0000\n Ti Ti4 1.0000 0.1802 0.8198 0.8198 1.0000\n Ti Ti5 1.0000 0.8198 0.1802 0.1802 1.0000\n Ti Ti6 1.0000 0.4302 0.4302 0.0698 1.0000\n Ti Ti7 1.0000 0.0698 0.0698 0.4302 1.0000\n Ti Ti8 1.0000 0.4302 0.0698 0.4302 1.0000\n Ti Ti9 1.0000 0.0698 0.4302 0.0698 1.0000\n Ti Ti10 1.0000 0.0698 0.4302 0.4302 1.0000\n Ti Ti11 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 0.8342 0.4974 0.8342 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": "ChangeAtomAction", "problem_id": "43f82f88-28f9-41d6-9447-ab56bbfae4f2", "mp_id": "mp-697458", "action_prompt": "Change the atom at index 34 into Mt in the cif file. The indices of atoms are started from 0.", "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 K2Ni2H18C4O8MtO11\n_chemical_formula_sum \"K2 Ni2 H18 C4 O19 Mt1\"\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9999 0.9998 0.0001 1.0000\n K K2 1.0000 0.0001 0.5004 0.5000 1.0000\n Ni Ni1 1.0000 0.5003 0.0005 0.5001 1.0000\n Ni Ni2 1.0000 0.4996 0.4993 0.0002 1.0000\n H H1 1.0000 0.0003 0.2506 0.2500 1.0000\n H H2 1.0000 0.0002 0.7502 0.7501 1.0000\n H H3 1.0000 0.8673 0.5514 0.1870 1.0000\n H H4 1.0000 0.8677 0.0517 0.6867 1.0000\n H H5 1.0000 0.1322 0.4482 0.8133 1.0000\n H H6 1.0000 0.1326 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 Mt Mt1 1.0000 0.6955 0.5748 0.8543 1.0000\n O O9 1.0000 0.6958 0.0751 0.3542 1.0000\n O O10 1.0000 0.3042 0.4247 0.1458 1.0000\n O O11 1.0000 0.3043 0.9252 0.6456 1.0000\n O O12 1.0000 0.7520 0.2784 0.8809 1.0000\n O O13 1.0000 0.7520 0.7784 0.3809 1.0000\n O O14 1.0000 0.2478 0.7214 0.1190 1.0000\n O O15 1.0000 0.2480 0.2216 0.6191 1.0000\n O O16 1.0000 0.9518 0.5655 0.7664 1.0000\n O O17 1.0000 0.9519 0.0654 0.2663 1.0000\n O O18 1.0000 0.0481 0.4345 0.2336 1.0000\n O O19 1.0000 0.0483 0.9346 0.7336 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e3541cbf-64b7-45ee-80a3-762569041076", "mp_id": "mp-697721", "action_prompt": "Change the atom at index 46 into Be in the cif file. The indices of atoms are started from 0.", "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 H32C8N4Cl2BeCl\n_chemical_formula_sum \"H32 C8 N4 Cl3 Be1\"\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 0.7808 0.0302 0.2494 1.0000\n H H9 1.0000 0.5700 0.6386 0.4859 1.0000\n H H10 1.0000 0.8473 0.3614 0.9315 1.0000\n H H11 1.0000 0.9300 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 Be Be1 1.0000 0.1444 0.3476 0.2032 1.0000\n Cl Cl3 1.0000 0.8556 0.6524 0.7968 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e4f44435-b2db-412b-b91d-13e63300414c", "mp_id": "mp-698312", "action_prompt": "Change the atom at index 17 into Es in the cif file. The indices of atoms are started from 0.", "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 K4H4PtC6S2EsNO12\n_chemical_formula_sum \"K4 H4 Pt1 C6 S2 Es1 N1 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 Es Es1 1.0000 0.3024 0.3794 0.3179 1.0000\n N N1 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 0.7986 0.8459 0.2338 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": "ChangeAtomAction", "problem_id": "ad03dee3-5771-4b5e-9fca-2b793fbc0942", "mp_id": "mp-7022", "action_prompt": "Change the atom at index 3 into Fl in the cif file. The indices of atoms are started from 0.", "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 V3FlV6As6\n_chemical_formula_sum \"V9 Fl1 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 Fl Fl1 1.0000 0.2723 0.1488 0.3067 1.0000\n V V4 1.0000 0.9210 0.8512 0.3067 1.0000\n V V5 1.0000 0.2277 0.6933 0.8512 1.0000\n V V6 1.0000 0.2500 0.5000 0.5000 1.0000\n V V7 1.0000 0.7500 0.5000 0.5000 1.0000\n V V8 1.0000 0.0790 0.1488 0.6933 1.0000\n V V9 1.0000 0.7723 0.3067 0.1488 1.0000\n As As1 1.0000 0.8364 0.5000 0.8272 1.0000\n As As2 1.0000 0.6636 0.1728 0.5000 1.0000\n As As3 1.0000 0.3364 0.8272 0.5000 1.0000\n As As4 1.0000 0.1636 0.5000 0.1728 1.0000\n As As5 1.0000 0.7500 0.0000 0.0000 1.0000\n As As6 1.0000 0.2500 0.0000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ad30ffc2-2c6e-4db0-948d-f9aff9a3a3c9", "mp_id": "mp-703291", "action_prompt": "Change the atom at index 4 into Al in the cif file. The indices of atoms are started from 0.", "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 Ba4AlBaCu2P4Br6O14\n_chemical_formula_sum \"Ba5 Al1 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 Al Al1 1.0000 0.2577 0.9844 0.3761 1.0000\n Ba Ba5 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 0.0270 0.3175 0.6433 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": "ChangeAtomAction", "problem_id": "3e68ee64-6f5d-4d70-82a2-84b449cf369f", "mp_id": "mp-704116", "action_prompt": "Change the atom at index 66 into Ga in the cif file. The indices of atoms are started from 0.", "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 K2Mn4Zn6Si24O30GaO29\n_chemical_formula_sum \"K2 Mn4 Zn6 Si24 O59 Ga1\"\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 0.7647 0.1128 0.6119 1.0000\n O O1 1.0000 0.8774 0.6216 0.5006 1.0000\n O O2 1.0000 0.2764 0.0583 0.3610 1.0000\n O O3 1.0000 0.7442 0.6216 0.0006 1.0000\n O O4 1.0000 0.5024 0.6577 0.6712 1.0000\n O O5 1.0000 0.6580 0.1556 0.3298 1.0000\n O O6 1.0000 0.3420 0.8444 0.3298 1.0000\n O O7 1.0000 0.2178 0.9417 0.1404 1.0000\n O O8 1.0000 0.4976 0.1553 0.1712 1.0000\n O O9 1.0000 0.7822 0.7239 0.6404 1.0000\n O O10 1.0000 0.3784 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 Ga Ga1 1.0000 0.2181 0.2764 0.3610 1.0000\n O O31 1.0000 0.7236 0.7819 0.8610 1.0000\n O O32 1.0000 0.9417 0.2178 0.6404 1.0000\n O O33 1.0000 0.9417 0.7236 0.8610 1.0000\n O O34 1.0000 0.3420 0.4976 0.8298 1.0000\n O O35 1.0000 0.1556 0.6580 0.8298 1.0000\n O O36 1.0000 0.7236 0.9417 0.3610 1.0000\n O O37 1.0000 0.7822 0.0583 0.1404 1.0000\n O O38 1.0000 0.4976 0.1556 0.8298 1.0000\n O O39 1.0000 0.2558 0.3784 0.0006 1.0000\n O O40 1.0000 0.7819 0.7236 0.3610 1.0000\n O O41 1.0000 0.3423 0.8447 0.6712 1.0000\n O O42 1.0000 0.0583 0.7819 0.3610 1.0000\n O O43 1.0000 0.9417 0.7239 0.1404 1.0000\n O O44 1.0000 0.8444 0.3420 0.8298 1.0000\n O O45 1.0000 0.5024 0.8447 0.1712 1.0000\n O O46 1.0000 0.6577 0.5024 0.1712 1.0000\n O O47 1.0000 0.5024 0.6580 0.3298 1.0000\n O O48 1.0000 0.7819 0.0583 0.8610 1.0000\n O O49 1.0000 0.7239 0.9417 0.6404 1.0000\n O O50 1.0000 0.4976 0.3423 0.6712 1.0000\n O O51 1.0000 0.0583 0.7822 0.6404 1.0000\n O O52 1.0000 0.6580 0.5024 0.8298 1.0000\n O O53 1.0000 0.8774 0.2558 0.0006 1.0000\n O O54 1.0000 0.5024 0.8444 0.8298 1.0000\n O O55 1.0000 0.1226 0.3784 0.5006 1.0000\n O O56 1.0000 0.8444 0.5024 0.3298 1.0000\n O O57 1.0000 0.0583 0.2764 0.8610 1.0000\n O O58 1.0000 0.4976 0.3420 0.3298 1.0000\n O O59 1.0000 0.1226 0.7442 0.0006 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "18aea1d2-d686-4cbb-9c09-0e8993c47fd1", "mp_id": "mp-704848", "action_prompt": "Change the atom at index 9 into Sn in the cif file. The indices of atoms are started from 0.", "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 V4Re4OSnO20\n_chemical_formula_sum \"V4 Re4 O21 Sn1\"\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 Sn Sn1 1.0000 0.1329 0.2558 0.6390 1.0000\n O O2 1.0000 0.3068 0.1160 0.4669 1.0000\n O O3 1.0000 0.0884 0.1044 0.1782 1.0000\n O O4 1.0000 0.2102 0.4414 0.3780 1.0000\n O O5 1.0000 0.8149 0.1224 0.4626 1.0000\n O O6 1.0000 0.8715 0.7230 0.1327 1.0000\n O O7 1.0000 0.2896 0.5681 0.8138 1.0000\n O O8 1.0000 0.7902 0.5726 0.8689 1.0000\n O O9 1.0000 0.5502 0.2907 0.0454 1.0000\n O O10 1.0000 0.2043 0.8664 0.9809 1.0000\n O O11 1.0000 0.5861 0.1438 0.6938 1.0000\n O O12 1.0000 0.9309 0.4803 0.6134 1.0000\n O O13 1.0000 0.9881 0.4273 0.1321 1.0000\n O O14 1.0000 0.7114 0.9117 0.9819 1.0000\n O O15 1.0000 0.4413 0.5537 0.1209 1.0000\n O O16 1.0000 0.5428 0.4802 0.6126 1.0000\n O O17 1.0000 0.3455 0.7200 0.5618 1.0000\n O O18 1.0000 0.6519 0.4082 0.3097 1.0000\n O O19 1.0000 0.9530 0.8940 0.6720 1.0000\n O O20 1.0000 0.1059 0.1580 0.9106 1.0000\n O O21 1.0000 0.9185 0.8272 0.4102 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "62c71431-56c5-4922-b97f-e177fae2d04f", "mp_id": "mp-705312", "action_prompt": "Change the atom at index 77 into Te in the cif file. The indices of atoms are started from 0.", "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 Li12Fe12P12O41TeO6\n_chemical_formula_sum \"Li12 Fe12 P12 O47 Te1\"\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 0.7367 0.7479 0.3333 1.0000\n Fe Fe4 1.0000 0.2367 0.2479 0.1667 1.0000\n Fe Fe5 1.0000 0.2367 0.2521 0.6667 1.0000\n Fe Fe6 1.0000 0.7348 0.7509 0.4998 1.0000\n Fe Fe7 1.0000 0.2362 0.2512 0.8334 1.0000\n Fe Fe8 1.0000 0.2348 0.2509 0.0002 1.0000\n Fe Fe9 1.0000 0.2348 0.2491 0.5002 1.0000\n Fe Fe10 1.0000 0.2362 0.2488 0.3334 1.0000\n Fe Fe11 1.0000 0.7367 0.7521 0.8333 1.0000\n Fe Fe12 1.0000 0.7348 0.7491 0.9998 1.0000\n P P1 1.0000 0.7378 0.0980 0.2496 1.0000\n P P2 1.0000 0.7378 0.4020 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 Te Te1 1.0000 0.9572 0.2150 0.5829 1.0000\n O O42 1.0000 0.2355 0.4954 0.5161 1.0000\n O O43 1.0000 0.7362 0.5060 0.8174 1.0000\n O O44 1.0000 0.7379 0.9947 0.1816 1.0000\n O O45 1.0000 0.0155 0.7129 0.2503 1.0000\n O O46 1.0000 0.5123 0.2864 0.4166 1.0000\n O O47 1.0000 0.5123 0.2136 0.9166 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a95c0026-3454-4cd5-b4cb-c8e15e8682b4", "mp_id": "mp-706518", "action_prompt": "Change the atom at index 12 into Ho in the cif file. The indices of atoms are started from 0.", "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 Tl8Cr4HoCr3O32\n_chemical_formula_sum \"Tl8 Cr7 Ho1 O32\"\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.3200 0.6036 1.0000\n Tl Tl2 1.0000 0.7500 0.8200 0.8964 1.0000\n Tl Tl3 1.0000 0.2500 0.0367 0.3705 1.0000\n Tl Tl4 1.0000 0.7500 0.5367 0.1295 1.0000\n Tl Tl5 1.0000 0.7500 0.6800 0.3964 1.0000\n Tl Tl6 1.0000 0.2500 0.1800 0.1036 1.0000\n Tl Tl7 1.0000 0.7500 0.9633 0.6295 1.0000\n Tl Tl8 1.0000 0.2500 0.4633 0.8705 1.0000\n Cr Cr1 1.0000 0.7500 0.2808 0.4669 1.0000\n Cr Cr2 1.0000 0.7500 0.2192 0.9669 1.0000\n Cr Cr3 1.0000 0.2500 0.0192 0.7854 1.0000\n Cr Cr4 1.0000 0.7500 0.9808 0.2146 1.0000\n Ho Ho1 1.0000 0.7500 0.5192 0.7146 1.0000\n Cr Cr5 1.0000 0.2500 0.7808 0.0331 1.0000\n Cr Cr6 1.0000 0.2500 0.7192 0.5331 1.0000\n Cr Cr7 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": "ChangeAtomAction", "problem_id": "9d5c4822-4161-4745-b4f5-f375e302f402", "mp_id": "mp-706524", "action_prompt": "Change the atom at index 26 into Er in the cif file. The indices of atoms are started from 0.", "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 Sr6La8O12ErO5\n_chemical_formula_sum \"Sr6 La8 O17 Er1\"\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 0.4350 0.7466 0.9021 1.0000\n O O12 1.0000 0.7390 0.9842 0.8936 1.0000\n Er Er1 1.0000 0.7910 0.5146 0.6278 1.0000\n O O13 1.0000 0.6323 0.6907 0.3479 1.0000\n O O14 1.0000 0.1326 0.1393 0.0454 1.0000\n O O15 1.0000 0.8538 0.4432 0.8958 1.0000\n O O16 1.0000 0.7834 0.0172 0.1536 1.0000\n O O17 1.0000 0.7061 0.0143 0.5209 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f3ba3120-ff82-48bc-a004-ba2ffd4932e9", "mp_id": "mp-707406", "action_prompt": "Change the atom at index 0 into V in the cif file. The indices of atoms are started from 0.", "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 VRb5Te3P6H26O40\n_chemical_formula_sum \"V1 Rb5 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 V V1 1.0000 0.3011 0.9036 0.7987 1.0000\n Rb Rb1 1.0000 0.6989 0.0964 0.2013 1.0000\n Rb Rb2 1.0000 0.9785 0.7187 0.1953 1.0000\n Rb Rb3 1.0000 0.0215 0.2813 0.8047 1.0000\n Rb Rb4 1.0000 0.6145 0.6938 0.6026 1.0000\n Rb Rb5 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 0.6228 0.3110 0.8284 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": "ChangeAtomAction", "problem_id": "a4df58be-4445-4821-92ad-68ad0bd7eec9", "mp_id": "mp-707744", "action_prompt": "Change the atom at index 7 into Es in the cif file. The indices of atoms are started from 0.", "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 K4Te2HEsH18N4O28\n_chemical_formula_sum \"K4 Te2 H19 Es1 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 Es Es1 1.0000 0.6962 0.1809 0.9915 1.0000\n H H2 1.0000 0.8038 0.1809 0.4915 1.0000\n H H3 1.0000 0.3038 0.8191 0.0085 1.0000\n H H4 1.0000 0.2377 0.2446 0.0313 1.0000\n H H5 1.0000 0.7377 0.7554 0.4687 1.0000\n H H6 1.0000 0.7623 0.7554 0.9687 1.0000\n H H7 1.0000 0.2623 0.2446 0.5313 1.0000\n H H8 1.0000 0.4335 0.9812 0.3180 1.0000\n H H9 1.0000 0.9335 0.0188 0.1820 1.0000\n H H10 1.0000 0.5665 0.0188 0.6820 1.0000\n H H11 1.0000 0.0665 0.9812 0.8180 1.0000\n H H12 1.0000 0.1180 0.1191 0.3148 1.0000\n H H13 1.0000 0.6180 0.8809 0.1852 1.0000\n H H14 1.0000 0.8820 0.8809 0.6852 1.0000\n H H15 1.0000 0.3820 0.1191 0.8148 1.0000\n H H16 1.0000 0.4026 0.8703 0.1653 1.0000\n H H17 1.0000 0.9026 0.1297 0.3347 1.0000\n H H18 1.0000 0.5974 0.1297 0.8347 1.0000\n H H19 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 0.5982 0.7546 0.4742 1.0000\n O O7 1.0000 0.9018 0.7546 0.9742 1.0000\n O O8 1.0000 0.4018 0.2454 0.5258 1.0000\n O O9 1.0000 0.3807 0.0608 0.3666 1.0000\n O O10 1.0000 0.8807 0.9392 0.1334 1.0000\n O O11 1.0000 0.6193 0.9392 0.6334 1.0000\n O O12 1.0000 0.1193 0.0608 0.8666 1.0000\n O O13 1.0000 0.3761 0.4031 0.1625 1.0000\n O O14 1.0000 0.8761 0.5969 0.3375 1.0000\n O O15 1.0000 0.6239 0.5969 0.8375 1.0000\n O O16 1.0000 0.1239 0.4031 0.6625 1.0000\n O O17 1.0000 0.1755 0.6408 0.3497 1.0000\n O O18 1.0000 0.6755 0.3592 0.1503 1.0000\n O O19 1.0000 0.8245 0.3592 0.6503 1.0000\n O O20 1.0000 0.3245 0.6408 0.8497 1.0000\n O O21 1.0000 0.9848 0.7421 0.4581 1.0000\n O O22 1.0000 0.4848 0.2579 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": "ChangeAtomAction", "problem_id": "889ad1ec-15ee-4a14-aac1-18300c5fac1a", "mp_id": "mp-707840", "action_prompt": "Change the atom at index 16 into Ne in the cif file. The indices of atoms are started from 0.", "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 Na4Si2H10NeH9O16\n_chemical_formula_sum \"Na4 Si2 H19 Ne1 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 Ne Ne1 1.0000 0.5046 0.8415 0.7116 1.0000\n H H11 1.0000 0.4954 0.1585 0.2884 1.0000\n H H12 1.0000 0.4254 0.2279 0.9200 1.0000\n H H13 1.0000 0.5746 0.7720 0.0800 1.0000\n H H14 1.0000 0.6368 0.1669 0.9102 1.0000\n H H15 1.0000 0.3632 0.8331 0.0898 1.0000\n H H16 1.0000 0.8873 0.6829 0.9074 1.0000\n H H17 1.0000 0.1127 0.3171 0.0926 1.0000\n H H18 1.0000 0.9580 0.6807 0.7402 1.0000\n H H19 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 0.4188 0.7268 0.0798 1.0000\n O O15 1.0000 0.9208 0.5989 0.8055 1.0000\n O O16 1.0000 0.0792 0.4011 0.1945 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6fe55f76-d422-4504-94d3-477ff9a5c45f", "mp_id": "mp-715457", "action_prompt": "Change the atom at index 1 into O in the cif file. The indices of atoms are started from 0.", "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 VOV6O14\n_chemical_formula_sum \"V7 O15\"\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 O O1 1.0000 0.3984 0.6971 0.9172 1.0000\n V V2 1.0000 0.4068 0.2124 0.7800 1.0000\n V V3 1.0000 0.5932 0.7876 0.2200 1.0000\n V V4 1.0000 0.7596 0.0363 0.5447 1.0000\n V V5 1.0000 0.2404 0.9637 0.4553 1.0000\n V V6 1.0000 0.1428 0.5176 0.3117 1.0000\n V V7 1.0000 0.8572 0.4824 0.6883 1.0000\n O O2 1.0000 0.9536 0.7919 0.6292 1.0000\n O O3 1.0000 0.0464 0.2081 0.3708 1.0000\n O O4 1.0000 0.7078 0.2522 0.6429 1.0000\n O O5 1.0000 0.2922 0.7478 0.3571 1.0000\n O O6 1.0000 0.1090 0.6838 0.0433 1.0000\n O O7 1.0000 0.8910 0.3162 0.9567 1.0000\n O O8 1.0000 0.4956 0.4917 0.1998 1.0000\n O O9 1.0000 0.5044 0.5083 0.8002 1.0000\n O O10 1.0000 0.1828 0.3573 0.6241 1.0000\n O O11 1.0000 0.8172 0.6427 0.3759 1.0000\n O O12 1.0000 0.5990 0.0321 0.3347 1.0000\n O O13 1.0000 0.4010 0.9679 0.6653 1.0000\n O O14 1.0000 0.6150 0.8736 0.9540 1.0000\n O O15 1.0000 0.3850 0.1264 0.0460 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "55b81846-0a1f-43cb-9a89-bc94aa0b6552", "mp_id": "mp-715553", "action_prompt": "Change the atom at index 7 into Cd in the cif file. The indices of atoms are started from 0.", "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 V4O3CdO4\n_chemical_formula_sum \"V4 O7 Cd1\"\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 Cd Cd1 1.0000 0.2568 0.2891 0.5263 1.0000\n O O4 1.0000 0.7351 0.1178 0.7664 1.0000\n O O5 1.0000 0.7740 0.3928 0.2619 1.0000\n O O6 1.0000 0.2347 0.8949 0.2393 1.0000\n O O7 1.0000 0.2383 0.6151 0.7382 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "7bfac331-884f-4733-8c82-36e7cc3fe477", "mp_id": "mp-720104", "action_prompt": "Change the atom at index 32 into Fr in the cif file. The indices of atoms are started from 0.", "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 Na8Al6Ge6N2O10FrO17\n_chemical_formula_sum \"Na8 Al6 Ge6 N2 O27 Fr1\"\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 0.0694 0.1456 0.6451 1.0000\n O O2 1.0000 0.0699 0.8546 0.3549 1.0000\n O O3 1.0000 0.1456 0.0694 0.1451 1.0000\n O O4 1.0000 0.1447 0.9304 0.8556 1.0000\n O O5 1.0000 0.1457 0.3544 0.4311 1.0000\n O O6 1.0000 0.1452 0.6454 0.5689 1.0000\n O O7 1.0000 0.3550 0.4304 0.6455 1.0000\n O O8 1.0000 0.3548 0.5694 0.3543 1.0000\n O O9 1.0000 0.3544 0.1457 0.9311 1.0000\n O O10 1.0000 0.3544 0.8547 0.0695 1.0000\n Fr Fr1 1.0000 0.4304 0.3550 0.1455 1.0000\n O O11 1.0000 0.4304 0.6445 0.8552 1.0000\n O O12 1.0000 0.4422 0.9581 0.6021 1.0000\n O O13 1.0000 0.5584 0.9585 0.3978 1.0000\n O O14 1.0000 0.5694 0.3548 0.8543 1.0000\n O O15 1.0000 0.5694 0.6447 0.1450 1.0000\n O O16 1.0000 0.6454 0.1452 0.0689 1.0000\n O O17 1.0000 0.6454 0.8552 0.9305 1.0000\n O O18 1.0000 0.6445 0.4304 0.3552 1.0000\n O O19 1.0000 0.6447 0.5694 0.6450 1.0000\n O O20 1.0000 0.8547 0.3544 0.5695 1.0000\n O O21 1.0000 0.8552 0.6454 0.4305 1.0000\n O O22 1.0000 0.8555 0.9300 0.1444 1.0000\n O O23 1.0000 0.8546 0.0699 0.8549 1.0000\n O O24 1.0000 0.9304 0.1447 0.3556 1.0000\n O O25 1.0000 0.9300 0.8555 0.6444 1.0000\n O O26 1.0000 0.9585 0.5584 0.8978 1.0000\n O O27 1.0000 0.9581 0.4422 0.1021 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "570d5879-b130-41f1-a0e6-fa20d09f89db", "mp_id": "mp-720572", "action_prompt": "Change the atom at index 33 into Mt in the cif file. The indices of atoms are started from 0.", "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 Rb8H24SeMtSe14O48\n_chemical_formula_sum \"Rb8 H24 Se15 Mt1 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 0.8521 0.1129 0.1274 1.0000\n H H20 1.0000 0.1479 0.6129 0.3726 1.0000\n H H21 1.0000 0.8545 0.6122 0.1274 1.0000\n H H22 1.0000 0.1455 0.1122 0.3726 1.0000\n H H23 1.0000 0.3545 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 Mt Mt1 1.0000 0.0274 0.8986 0.6345 1.0000\n Se Se2 1.0000 0.4726 0.1014 0.1345 1.0000\n Se Se3 1.0000 0.5274 0.6014 0.3655 1.0000\n Se Se4 1.0000 0.4757 0.6025 0.1349 1.0000\n Se Se5 1.0000 0.5243 0.1025 0.3651 1.0000\n Se Se6 1.0000 0.9757 0.8975 0.8651 1.0000\n Se Se7 1.0000 0.0243 0.3975 0.6349 1.0000\n Se Se8 1.0000 0.4878 0.3334 0.0057 1.0000\n Se Se9 1.0000 0.5122 0.8334 0.4943 1.0000\n Se Se10 1.0000 0.9878 0.1666 0.9943 1.0000\n Se Se11 1.0000 0.0122 0.6666 0.5057 1.0000\n Se Se12 1.0000 0.9889 0.6666 0.9940 1.0000\n Se Se13 1.0000 0.0111 0.1666 0.5060 1.0000\n Se Se14 1.0000 0.4889 0.8334 0.0060 1.0000\n Se Se15 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": "ChangeAtomAction", "problem_id": "47ead88d-77e6-41f2-ada5-bd500b6caa2b", "mp_id": "mp-722790", "action_prompt": "Change the atom at index 9 into Ac in the cif file. The indices of atoms are started from 0.", "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 Ce4P5AcP2H8O32\n_chemical_formula_sum \"Ce4 P7 Ac1 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 Ac Ac1 1.0000 0.3314 0.9072 0.7669 1.0000\n P P6 1.0000 0.1686 0.0928 0.2669 1.0000\n P P7 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 0.1896 0.7492 0.7319 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": "ChangeAtomAction", "problem_id": "7f928594-f4e0-4d40-a124-8fa57411ccc4", "mp_id": "mp-722980", "action_prompt": "Change the atom at index 55 into Pu in the cif file. The indices of atoms are started from 0.", "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 Hg16H4N12O23PuO16\n_chemical_formula_sum \"Hg16 H4 N12 O39 Pu1\"\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 0.2158 0.2118 0.7655 1.0000\n O O6 1.0000 0.2118 0.2158 0.2345 1.0000\n O O7 1.0000 0.7158 0.7118 0.7345 1.0000\n O O8 1.0000 0.7118 0.7158 0.2655 1.0000\n O O9 1.0000 0.9516 0.8049 0.7561 1.0000\n O O10 1.0000 0.8049 0.9516 0.2439 1.0000\n O O11 1.0000 0.4516 0.3049 0.7439 1.0000\n O O12 1.0000 0.3049 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 Pu Pu1 1.0000 0.3468 0.0611 0.1295 1.0000\n O O24 1.0000 0.7192 0.0244 0.5028 1.0000\n O O25 1.0000 0.0244 0.7192 0.4972 1.0000\n O O26 1.0000 0.2192 0.5244 0.9972 1.0000\n O O27 1.0000 0.5244 0.2192 0.0028 1.0000\n O O28 1.0000 0.0463 0.3344 0.4143 1.0000\n O O29 1.0000 0.3344 0.0463 0.5857 1.0000\n O O30 1.0000 0.5463 0.8344 0.0857 1.0000\n O O31 1.0000 0.8344 0.5463 0.9143 1.0000\n O O32 1.0000 0.0828 0.3352 0.6007 1.0000\n O O33 1.0000 0.3352 0.0828 0.3993 1.0000\n O O34 1.0000 0.5828 0.8352 0.8993 1.0000\n O O35 1.0000 0.8352 0.5828 0.1007 1.0000\n O O36 1.0000 0.2229 0.5497 0.5023 1.0000\n O O37 1.0000 0.5497 0.2229 0.4977 1.0000\n O O38 1.0000 0.7229 0.0497 0.9977 1.0000\n O O39 1.0000 0.0497 0.7229 0.0023 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "aa587c16-bc0c-4019-9248-5a450a56ea0b", "mp_id": "mp-726672", "action_prompt": "Change the atom at index 18 into Sc in the cif file. The indices of atoms are started from 0.", "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 K8Sn4Cl6ScCl9O4\n_chemical_formula_sum \"K8 Sn4 Cl15 Sc1 O4\"\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8914 0.0277 0.6582 1.0000\n K K2 1.0000 0.6086 0.4723 0.1582 1.0000\n K K3 1.0000 0.1086 0.5277 0.3418 1.0000\n K K4 1.0000 0.3914 0.9723 0.8418 1.0000\n K K5 1.0000 0.1086 0.9723 0.3418 1.0000\n K K6 1.0000 0.3914 0.5277 0.8418 1.0000\n K K7 1.0000 0.8914 0.4723 0.6582 1.0000\n K K8 1.0000 0.6086 0.0277 0.1582 1.0000\n Sn Sn1 1.0000 0.4726 0.7500 0.4675 1.0000\n Sn Sn2 1.0000 0.0274 0.7500 0.9675 1.0000\n Sn Sn3 1.0000 0.5274 0.2500 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 Sc Sc1 1.0000 0.3110 0.0618 0.5683 1.0000\n Cl Cl7 1.0000 0.1890 0.4382 0.0683 1.0000\n Cl Cl8 1.0000 0.3110 0.4382 0.5683 1.0000\n Cl Cl9 1.0000 0.1890 0.0618 0.0683 1.0000\n Cl Cl10 1.0000 0.6890 0.9382 0.4317 1.0000\n Cl Cl11 1.0000 0.8110 0.5618 0.9317 1.0000\n Cl Cl12 1.0000 0.5803 0.2500 0.7427 1.0000\n Cl Cl13 1.0000 0.9197 0.2500 0.2427 1.0000\n Cl Cl14 1.0000 0.4197 0.7500 0.2573 1.0000\n Cl Cl15 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": "ChangeAtomAction", "problem_id": "fa2b0c8c-3342-48fe-a60d-59163dcfd861", "mp_id": "mp-7281", "action_prompt": "Change the atom at index 6 into Te in the cif file. The indices of atoms are started from 0.", "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 Dy6TeNi3\n_chemical_formula_sum \"Dy6 Te1 Ni3\"\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 0.8688 0.7376 0.0019 1.0000\n Dy Dy6 1.0000 0.1312 0.2624 0.9981 1.0000\n Te Te1 1.0000 0.2567 0.5134 0.7750 1.0000\n Ni Ni1 1.0000 0.7433 0.4866 0.2250 1.0000\n Ni Ni2 1.0000 0.4654 0.9308 0.8567 1.0000\n Ni Ni3 1.0000 0.5346 0.0692 0.1433 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "33979848-2d76-468e-978b-a38d50919ec3", "mp_id": "mp-728374", "action_prompt": "Change the atom at index 10 into Db in the cif file. The indices of atoms are started from 0.", "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 Mn4H6DbH13S4O28\n_chemical_formula_sum \"Mn4 H19 Db1 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 Db Db1 1.0000 0.6420 0.2490 0.2463 1.0000\n H H7 1.0000 0.8580 0.2490 0.7463 1.0000\n H H8 1.0000 0.5729 0.7320 0.7611 1.0000\n H H9 1.0000 0.9271 0.7320 0.2611 1.0000\n H H10 1.0000 0.4271 0.2680 0.2389 1.0000\n H H11 1.0000 0.0729 0.2680 0.7389 1.0000\n H H12 1.0000 0.9593 0.7289 0.7603 1.0000\n H H13 1.0000 0.5407 0.7289 0.2603 1.0000\n H H14 1.0000 0.0407 0.2711 0.2397 1.0000\n H H15 1.0000 0.4593 0.2711 0.7397 1.0000\n H H16 1.0000 0.0078 0.9574 0.7374 1.0000\n H H17 1.0000 0.4922 0.9574 0.2374 1.0000\n H H18 1.0000 0.9922 0.0426 0.2626 1.0000\n H H19 1.0000 0.5078 0.0426 0.7626 1.0000\n S S1 1.0000 0.2540 0.6128 0.5210 1.0000\n S S2 1.0000 0.2460 0.6128 0.0210 1.0000\n S S3 1.0000 0.7460 0.3872 0.4790 1.0000\n S S4 1.0000 0.7540 0.3872 0.9790 1.0000\n O O1 1.0000 0.4174 0.7618 0.4812 1.0000\n O O2 1.0000 0.0826 0.7618 0.9812 1.0000\n O O3 1.0000 0.5826 0.2382 0.5188 1.0000\n O O4 1.0000 0.9174 0.2382 0.0188 1.0000\n O O5 1.0000 0.0825 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": "ChangeAtomAction", "problem_id": "cf39e666-892e-442c-b115-d0ae12c7bc6e", "mp_id": "mp-731813", "action_prompt": "Change the atom at index 5 into Tb in the cif file. The indices of atoms are started from 0.", "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 Pb4BrTbBr8N2\n_chemical_formula_sum \"Pb4 Br9 Tb1 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 Tb Tb1 1.0000 0.4913 0.9913 0.2185 1.0000\n Br Br2 1.0000 0.2728 0.4913 0.5000 1.0000\n Br Br3 1.0000 0.9913 0.7728 0.5000 1.0000\n Br Br4 1.0000 0.2272 0.7272 0.2185 1.0000\n Br Br5 1.0000 0.5087 0.0087 0.7815 1.0000\n Br Br6 1.0000 0.7272 0.5087 0.5000 1.0000\n Br Br7 1.0000 0.0087 0.2272 0.5000 1.0000\n Br Br8 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br9 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": "ChangeAtomAction", "problem_id": "62c0176f-d503-403b-9c1b-7109e3b31554", "mp_id": "mp-732021", "action_prompt": "Change the atom at index 4 into Eu in the cif file. The indices of atoms are started from 0.", "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 As4EuC23N4F16\n_chemical_formula_sum \"As4 Eu1 C23 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 Eu Eu1 1.0000 0.7699 0.9243 0.2723 1.0000\n C C1 1.0000 0.2699 0.5757 0.7277 1.0000\n C C2 1.0000 0.2301 0.0757 0.7277 1.0000\n C C3 1.0000 0.7301 0.4243 0.2723 1.0000\n C C4 1.0000 0.4610 0.0730 0.2816 1.0000\n C C5 1.0000 0.9610 0.4270 0.7184 1.0000\n C C6 1.0000 0.5390 0.9270 0.7184 1.0000\n C C7 1.0000 0.0390 0.5730 0.2816 1.0000\n C C8 1.0000 0.2645 0.2294 0.3413 1.0000\n C C9 1.0000 0.7645 0.2706 0.6587 1.0000\n C C10 1.0000 0.7355 0.7706 0.6587 1.0000\n C C11 1.0000 0.2355 0.7294 0.3413 1.0000\n C C12 1.0000 0.2559 0.3163 0.4098 1.0000\n C C13 1.0000 0.7559 0.1837 0.5902 1.0000\n C C14 1.0000 0.7441 0.6837 0.5902 1.0000\n C C15 1.0000 0.2441 0.8163 0.4098 1.0000\n C C16 1.0000 0.2314 0.1584 0.1592 1.0000\n C C17 1.0000 0.7314 0.3416 0.8408 1.0000\n C C18 1.0000 0.7686 0.8416 0.8408 1.0000\n C C19 1.0000 0.2686 0.6584 0.1592 1.0000\n C C20 1.0000 0.1409 0.1579 0.0681 1.0000\n C C21 1.0000 0.6409 0.3421 0.9319 1.0000\n C C22 1.0000 0.8591 0.8421 0.9319 1.0000\n C C23 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": "ChangeAtomAction", "problem_id": "fc7d6058-85fd-497a-8cf8-73f91fbe13b9", "mp_id": "mp-734013", "action_prompt": "Change the atom at index 2 into N in the cif file. The indices of atoms are started from 0.", "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 Na2NNaBr4O8\n_chemical_formula_sum \"Na3 N1 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 N N1 1.0000 0.3250 0.9362 0.0300 1.0000\n Na Na3 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 0.1631 0.7592 0.2764 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": "ChangeAtomAction", "problem_id": "cd69b34d-b0a2-4095-b939-d64934ba099a", "mp_id": "mp-738609", "action_prompt": "Change the atom at index 13 into Pr in the cif file. The indices of atoms are started from 0.", "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 Li2H11PrH28C16Br2O8\n_chemical_formula_sum \"Li2 H39 Pr1 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 Pr Pr1 1.0000 0.8847 0.4378 0.0974 1.0000\n H H12 1.0000 0.4959 0.6342 0.6081 1.0000\n H H13 1.0000 0.3658 0.5041 0.8919 1.0000\n H H14 1.0000 0.5041 0.3658 0.3919 1.0000\n H H15 1.0000 0.6342 0.4959 0.1081 1.0000\n H H16 1.0000 0.4262 0.7712 0.4801 1.0000\n H H17 1.0000 0.2288 0.5738 0.0199 1.0000\n H H18 1.0000 0.5738 0.2288 0.5199 1.0000\n H H19 1.0000 0.7712 0.4262 0.9801 1.0000\n H H20 1.0000 0.9012 0.6421 0.5895 1.0000\n H H21 1.0000 0.3579 0.0988 0.9105 1.0000\n H H22 1.0000 0.0988 0.3579 0.4105 1.0000\n H H23 1.0000 0.6421 0.9012 0.0895 1.0000\n H H24 1.0000 0.8412 0.8935 0.5777 1.0000\n H H25 1.0000 0.1065 0.1588 0.9223 1.0000\n H H26 1.0000 0.1588 0.1065 0.4223 1.0000\n H H27 1.0000 0.8935 0.8412 0.0777 1.0000\n H H28 1.0000 0.7723 0.7804 0.8668 1.0000\n H H29 1.0000 0.2196 0.2277 0.6332 1.0000\n H H30 1.0000 0.2277 0.2196 0.1332 1.0000\n H H31 1.0000 0.7804 0.7723 0.3668 1.0000\n H H32 1.0000 0.6451 0.9174 0.7510 1.0000\n H H33 1.0000 0.0826 0.3549 0.7490 1.0000\n H H34 1.0000 0.3549 0.0826 0.2490 1.0000\n H H35 1.0000 0.9174 0.6451 0.2510 1.0000\n H H36 1.0000 0.7328 0.6583 0.7633 1.0000\n H H37 1.0000 0.3417 0.2672 0.7367 1.0000\n H H38 1.0000 0.2672 0.3417 0.2367 1.0000\n H H39 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 0.2608 0.7392 0.2500 1.0000\n O O1 1.0000 0.2037 0.8320 0.6004 1.0000\n O O2 1.0000 0.1680 0.7963 0.8996 1.0000\n O O3 1.0000 0.7963 0.1680 0.3996 1.0000\n O O4 1.0000 0.8320 0.2037 0.1004 1.0000\n O O5 1.0000 0.9433 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": "ChangeAtomAction", "problem_id": "d0a0edfe-9237-4e5b-85b9-7063f1fd8536", "mp_id": "mp-752590", "action_prompt": "Change the atom at index 8 into Cl in the cif file. The indices of atoms are started from 0.", "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 Na4Fe4ClO9\n_chemical_formula_sum \"Na4 Fe4 Cl1 O9\"\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 Cl Cl1 1.0000 0.7609 0.2501 0.9922 1.0000\n O O1 1.0000 0.7579 0.7501 0.4892 1.0000\n O O2 1.0000 0.8811 0.1257 0.5068 1.0000\n O O3 1.0000 0.8103 0.8369 0.9255 1.0000\n O O4 1.0000 0.5886 0.6152 0.9255 1.0000\n O O5 1.0000 0.1897 0.1152 0.0267 1.0000\n O O6 1.0000 0.4114 0.3369 0.0267 1.0000\n O O7 1.0000 0.1189 0.6257 0.2447 1.0000\n O O8 1.0000 0.2421 0.7313 0.9922 1.0000\n O O9 1.0000 0.2391 0.2313 0.4892 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0c2e8247-63a4-4d6b-8019-57e58d8380e9", "mp_id": "mp-752623", "action_prompt": "Change the atom at index 24 into Se in the cif file. The indices of atoms are started from 0.", "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 Li6Co6Si6O6SeO17\n_chemical_formula_sum \"Li6 Co6 Si6 O23 Se1\"\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9997 0.0003 0.1670 1.0000\n Li Li2 1.0000 0.4997 0.5003 0.1670 1.0000\n Li Li3 1.0000 0.0000 0.0001 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li5 1.0000 0.0003 0.0004 0.8330 1.0000\n Li Li6 1.0000 0.5003 0.5003 0.8330 1.0000\n Co Co1 1.0000 0.2498 0.7503 0.1667 1.0000\n Co Co2 1.0000 0.7502 0.7503 0.8333 1.0000\n Co Co3 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.7498 0.2503 0.1667 1.0000\n Co Co5 1.0000 0.2502 0.2503 0.8333 1.0000\n Co Co6 1.0000 0.5000 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.7509 0.2494 0.6668 1.0000\n Si Si2 1.0000 0.2509 0.7494 0.6667 1.0000\n Si Si3 1.0000 0.2491 0.2494 0.3333 1.0000\n Si Si4 1.0000 0.7491 0.7494 0.3333 1.0000\n Si Si5 1.0000 0.5000 0.0003 1.0000 1.0000\n Si Si6 1.0000 0.0000 0.5003 0.0000 1.0000\n O O1 1.0000 0.8093 0.4145 0.0857 1.0000\n O O2 1.0000 0.3093 0.9145 0.0857 1.0000\n O O3 1.0000 0.7847 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 Se Se1 1.0000 0.9733 0.1973 0.7532 1.0000\n O O7 1.0000 0.4733 0.6973 0.7532 1.0000\n O O8 1.0000 0.2153 0.3877 0.4189 1.0000\n O O9 1.0000 0.7153 0.8878 0.4189 1.0000\n O O10 1.0000 0.1907 0.4145 0.9143 1.0000\n O O11 1.0000 0.6907 0.9145 0.9143 1.0000\n O O12 1.0000 0.2825 0.1120 0.4197 1.0000\n O O13 1.0000 0.7825 0.6120 0.4197 1.0000\n O O14 1.0000 0.3103 0.0860 0.9141 1.0000\n O O15 1.0000 0.8103 0.5860 0.9141 1.0000\n O O16 1.0000 0.4738 0.3023 0.2479 1.0000\n O O17 1.0000 0.9738 0.8022 0.2479 1.0000\n O O18 1.0000 0.5262 0.3023 0.7521 1.0000\n O O19 1.0000 0.0262 0.8022 0.7521 1.0000\n O O20 1.0000 0.6897 0.0860 0.0859 1.0000\n O O21 1.0000 0.1897 0.5860 0.0859 1.0000\n O O22 1.0000 0.7175 0.1120 0.5803 1.0000\n O O23 1.0000 0.2175 0.6119 0.5803 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "42e81918-fb43-4188-b73c-fb7315d2f266", "mp_id": "mp-752859", "action_prompt": "Change the atom at index 18 into Sm in the cif file. The indices of atoms are started from 0.", "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 Li2Fe2P4O10SmO3\n_chemical_formula_sum \"Li2 Fe2 P4 O13 Sm1\"\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 0.3208 0.8962 0.8606 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 Sm Sm1 1.0000 0.1721 0.1943 0.4990 1.0000\n O O11 1.0000 0.4710 0.2513 0.4739 1.0000\n O O12 1.0000 0.8208 0.1038 0.1394 1.0000\n O O13 1.0000 0.1692 0.0353 0.1403 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9c048915-6c15-4897-9e0f-05630f48b4dd", "mp_id": "mp-752896", "action_prompt": "Change the atom at index 17 into Au in the cif file. The indices of atoms are started from 0.", "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 Fe4C4O9AuO4\n_chemical_formula_sum \"Fe4 C4 O13 Au1\"\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 0.3357 0.6752 0.2500 1.0000\n O O9 1.0000 0.9336 0.3458 0.4027 1.0000\n Au Au1 1.0000 0.3443 0.9315 0.9059 1.0000\n O O10 1.0000 0.6556 0.5895 0.4040 1.0000\n O O11 1.0000 0.5880 0.6540 0.9024 1.0000\n O O12 1.0000 0.9330 0.5892 0.0953 1.0000\n O O13 1.0000 0.5871 0.9314 0.5939 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e77d4d09-15ac-4d74-9bf0-dd4497553ddd", "mp_id": "mp-752915", "action_prompt": "Change the atom at index 9 into Te in the cif file. The indices of atoms are started from 0.", "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 LiV2Si2O4TeO3\n_chemical_formula_sum \"Li1 V2 Si2 O7 Te1\"\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 Te Te1 1.0000 0.7210 0.7828 0.0000 1.0000\n O O5 1.0000 0.7728 0.7158 0.5000 1.0000\n O O6 1.0000 0.7740 0.2260 0.7062 1.0000\n O O7 1.0000 0.7740 0.2260 0.2938 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2e91473d-c7de-4a05-bf11-f890abe27169", "mp_id": "mp-752916", "action_prompt": "Change the atom at index 5 into Zr in the cif file. The indices of atoms are started from 0.", "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 Li4VZrVFe2O10\n_chemical_formula_sum \"Li4 V2 Zr1 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 Zr Zr1 1.0000 0.3034 0.1097 0.1067 1.0000\n V V2 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 0.1268 0.3150 0.5357 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": "ChangeAtomAction", "problem_id": "054a41e4-8f5e-46bf-8f8d-d67fac90deec", "mp_id": "mp-752972", "action_prompt": "Change the atom at index 1 into Sg in the cif file. The indices of atoms are started from 0.", "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 NaSgV6O16\n_chemical_formula_sum \"Na1 Sg1 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 Sg Sg1 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 0.1888 0.4517 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": "ChangeAtomAction", "problem_id": "7d01bc9f-d690-47a8-89f5-e1148f3950a2", "mp_id": "mp-753000", "action_prompt": "Change the atom at index 0 into Dy in the cif file. The indices of atoms are started from 0.", "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 DyNaSb6O16\n_chemical_formula_sum \"Dy1 Na1 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 Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na1 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 0.7922 0.7030 0.9154 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "16812001-3986-4759-9a6f-db6c6d89c96e", "mp_id": "mp-753018", "action_prompt": "Change the atom at index 8 into H in the cif file. The indices of atoms are started from 0.", "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 Li2Fe2P4HO13\n_chemical_formula_sum \"Li2 Fe2 P4 H1 O13\"\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 0.0623 0.6729 0.8140 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 H H1 1.0000 0.9459 0.9730 0.2324 1.0000\n O O1 1.0000 0.3853 0.0689 0.8756 1.0000\n O O2 1.0000 0.4023 0.2568 0.5199 1.0000\n O O3 1.0000 0.1870 0.2588 0.2808 1.0000\n O O4 1.0000 0.0633 0.3540 0.8547 1.0000\n O O5 1.0000 0.6204 0.3455 0.1327 1.0000\n O O6 1.0000 0.6990 0.4033 0.6832 1.0000\n O O7 1.0000 0.3010 0.5967 0.3168 1.0000\n O O8 1.0000 0.3796 0.6545 0.8673 1.0000\n O O9 1.0000 0.9367 0.6460 0.1453 1.0000\n O O10 1.0000 0.8130 0.7412 0.7192 1.0000\n O O11 1.0000 0.5977 0.7432 0.4801 1.0000\n O O12 1.0000 0.6147 0.9311 0.1244 1.0000\n O O13 1.0000 0.0541 0.0270 0.7676 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "18e12e4f-7227-484e-9809-6989ab8972ae", "mp_id": "mp-753047", "action_prompt": "Change the atom at index 10 into Nd in the cif file. The indices of atoms are started from 0.", "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 Li2Co2Ni2O4NdO3\n_chemical_formula_sum \"Li2 Co2 Ni2 O7 Nd1\"\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 Nd Nd1 1.0000 0.2149 0.7485 0.4664 1.0000\n O O5 1.0000 0.2269 0.7488 0.0219 1.0000\n O O6 1.0000 0.7822 0.7485 0.0336 1.0000\n O O7 1.0000 0.7731 0.7951 0.5219 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d1bea9e0-8ec5-4b7a-862a-ca4451b7969e", "mp_id": "mp-753220", "action_prompt": "Change the atom at index 16 into Na in the cif file. The indices of atoms are started from 0.", "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 Li8Co4Si4NaSi3O24\n_chemical_formula_sum \"Li8 Co4 Si7 Na1 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 0.1244 0.8239 0.1457 1.0000\n Si Si4 1.0000 0.1244 0.8238 0.6456 1.0000\n Na Na1 1.0000 0.6920 0.3397 0.1470 1.0000\n Si Si5 1.0000 0.6921 0.3397 0.6470 1.0000\n Si Si6 1.0000 0.3080 0.6603 0.3970 1.0000\n Si Si7 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": "ChangeAtomAction", "problem_id": "c0008f6e-f05d-4647-be27-bbb84da75e55", "mp_id": "mp-753282", "action_prompt": "Change the atom at index 23 into Hf in the cif file. The indices of atoms are started from 0.", "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 Li8Mn4O4F7HfF4\n_chemical_formula_sum \"Li8 Mn4 O4 F11 Hf1\"\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 0.5000 1.0000 0.5000 1.0000\n Li Li4 1.0000 1.0000 0.5000 0.0000 1.0000\n Li Li5 1.0000 0.7172 0.3762 0.5000 1.0000\n Li Li6 1.0000 0.2172 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 Hf Hf1 1.0000 0.7539 0.9859 0.7380 1.0000\n F F8 1.0000 0.2461 0.0141 0.2620 1.0000\n F F9 1.0000 0.7461 0.5142 0.7620 1.0000\n F F10 1.0000 0.2461 0.0142 0.7381 1.0000\n F F11 1.0000 0.7461 0.5142 0.2381 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "5cb5a744-b500-4c02-be6f-497dcb237fb6", "mp_id": "mp-753309", "action_prompt": "Change the atom at index 3 into Ds in the cif file. The indices of atoms are started from 0.", "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 Bi3DsO2F8\n_chemical_formula_sum \"Bi3 Ds1 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 Ds Ds1 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 0.5529 0.2938 0.4612 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": "ChangeAtomAction", "problem_id": "d8494181-0726-4964-a36d-939cc2b69e9c", "mp_id": "mp-753322", "action_prompt": "Change the atom at index 16 into Mc in the cif file. The indices of atoms are started from 0.", "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 Li6Mn6O4McOF10\n_chemical_formula_sum \"Li6 Mn6 O5 Mc1 F10\"\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1787 0.5691 0.2121 1.0000\n Li Li2 1.0000 0.6783 0.0691 0.7121 1.0000\n Li Li3 1.0000 0.8766 0.6135 0.8602 1.0000\n Li Li4 1.0000 0.3767 0.1135 0.3602 1.0000\n Li Li5 1.0000 0.0138 0.0181 0.9906 1.0000\n Li Li6 1.0000 0.5137 0.5181 0.4906 1.0000\n Mn Mn1 1.0000 0.9367 0.3110 0.4377 1.0000\n Mn Mn2 1.0000 0.9239 0.3079 0.9432 1.0000\n Mn Mn3 1.0000 0.4238 0.8078 0.4432 1.0000\n Mn Mn4 1.0000 0.4366 0.8110 0.9377 1.0000\n Mn Mn5 1.0000 0.4409 0.3078 0.9432 1.0000\n Mn Mn6 1.0000 0.9408 0.8079 0.4432 1.0000\n O O1 1.0000 0.0752 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 Mc Mc1 1.0000 0.5799 0.1991 0.0389 1.0000\n O O5 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": "ChangeAtomAction", "problem_id": "ff4c5ed7-427e-4181-b811-e9ca06113350", "mp_id": "mp-753612", "action_prompt": "Change the atom at index 12 into Sr in the cif file. The indices of atoms are started from 0.", "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 Li2Mn4O4F2SrF3\n_chemical_formula_sum \"Li2 Mn4 O4 F5 Sr1\"\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 0.6916 0.6169 0.4431 1.0000\n O O2 1.0000 0.6916 0.6170 0.0570 1.0000\n O O3 1.0000 0.3084 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 Sr Sr1 1.0000 0.9719 0.0562 0.1203 1.0000\n F F3 1.0000 0.9719 0.0561 0.3797 1.0000\n F F4 1.0000 0.0281 0.9438 0.6203 1.0000\n F F5 1.0000 0.0281 0.9439 0.8797 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f094fe56-eb06-4f48-a757-d6693ff27380", "mp_id": "mp-753724", "action_prompt": "Change the atom at index 12 into B in the cif file. The indices of atoms are started from 0.", "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 Li3Ni5OF3BF7\n_chemical_formula_sum \"Li3 Ni5 O1 F10 B1\"\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0195 0.5330 0.5005 1.0000\n Li Li2 1.0000 0.5037 0.2652 0.2586 1.0000\n Li Li3 1.0000 0.5280 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 B B1 1.0000 0.3872 0.1479 0.0434 1.0000\n F F4 1.0000 0.4096 0.6578 0.5390 1.0000\n F F5 1.0000 0.0815 0.3501 0.8518 1.0000\n F F6 1.0000 0.9039 0.5893 0.1047 1.0000\n F F7 1.0000 0.5855 0.2417 0.4522 1.0000\n F F8 1.0000 0.7104 0.0040 0.2068 1.0000\n F F9 1.0000 0.7044 0.4922 0.6989 1.0000\n F F10 1.0000 0.9131 0.0949 0.6026 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "930cdd96-2174-4ac2-8264-f182436f58a3", "mp_id": "mp-753992", "action_prompt": "Change the atom at index 4 into Mc in the cif file. The indices of atoms are started from 0.", "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 Co2Ag2McO5\n_chemical_formula_sum \"Co2 Ag2 Mc1 O5\"\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 0.6377 0.6377 0.6377 1.0000\n Mc Mc1 1.0000 0.0392 0.8179 0.4409 1.0000\n O O1 1.0000 0.5592 0.9608 0.1821 1.0000\n O O2 1.0000 0.1821 0.5592 0.9607 1.0000\n O O3 1.0000 0.8179 0.4408 0.0393 1.0000\n O O4 1.0000 0.4408 0.0392 0.8179 1.0000\n O O5 1.0000 0.9608 0.1821 0.5591 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c204f89e-6e6c-4256-9536-cf233e9fe1c3", "mp_id": "mp-754070", "action_prompt": "Change the atom at index 8 into Pu in the cif file. The indices of atoms are started from 0.", "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 Mn8PuO3F12\n_chemical_formula_sum \"Mn8 Pu1 O3 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 Pu Pu1 1.0000 0.8436 0.0747 0.2500 1.0000\n O O1 1.0000 0.3435 0.4253 0.7500 1.0000\n O O2 1.0000 0.6564 0.5747 0.2500 1.0000\n O O3 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 0.7798 0.8387 0.0096 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d91283c6-1ad4-4741-b77b-91abee759f25", "mp_id": "mp-754274", "action_prompt": "Change the atom at index 7 into Mo in the cif file. The indices of atoms are started from 0.", "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 Mn2V4OMoO10\n_chemical_formula_sum \"Mn2 V4 O11 Mo1\"\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 Mo Mo1 1.0000 0.0873 0.3818 0.7761 1.0000\n O O2 1.0000 0.1946 0.9599 0.1378 1.0000\n O O3 1.0000 0.3687 0.6457 0.5498 1.0000\n O O4 1.0000 0.3818 0.0873 0.7239 1.0000\n O O5 1.0000 0.3543 0.6313 0.0498 1.0000\n O O6 1.0000 0.6457 0.3687 0.9502 1.0000\n O O7 1.0000 0.6182 0.9127 0.2761 1.0000\n O O8 1.0000 0.6313 0.3543 0.4502 1.0000\n O O9 1.0000 0.8054 0.0401 0.8622 1.0000\n O O10 1.0000 0.9127 0.6182 0.2239 1.0000\n O O11 1.0000 0.9599 0.1946 0.3622 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "567668ac-f906-4b2a-88cb-0db9ff47aceb", "mp_id": "mp-754345", "action_prompt": "Change the atom at index 7 into Md in the cif file. The indices of atoms are started from 0.", "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 Li2Ta2O3MdO2\n_chemical_formula_sum \"Li2 Ta2 O5 Md1\"\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O2 1.0000 0.6839 0.1839 0.0000 1.0000\n O O3 1.0000 0.1839 0.3161 0.0000 1.0000\n Md Md1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O4 1.0000 0.8161 0.6839 0.0000 1.0000\n O O5 1.0000 0.3161 0.8161 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e238aef9-6d0d-4cc6-93dc-1786b7609726", "mp_id": "mp-754644", "action_prompt": "Change the atom at index 1 into Cd in the cif file. The indices of atoms are started from 0.", "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 CrCdNi2P4O16\n_chemical_formula_sum \"Cr1 Cd1 Ni2 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 Cd Cd1 1.0000 0.0000 0.0392 0.2730 1.0000\n Ni Ni1 1.0000 0.0000 0.4576 0.7724 1.0000\n Ni Ni2 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": "ChangeAtomAction", "problem_id": "d45e34ea-571a-408f-9701-6cf8368a4034", "mp_id": "mp-754745", "action_prompt": "Change the atom at index 1 into La in the cif file. The indices of atoms are started from 0.", "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 NaLaNa2Sn2O6\n_chemical_formula_sum \"Na3 La1 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 La La1 1.0000 0.1845 0.1845 0.3425 1.0000\n Na Na2 1.0000 0.8185 0.8159 0.6599 1.0000\n Na Na3 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 0.6685 0.8670 0.2279 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": "ChangeAtomAction", "problem_id": "1a5c2f75-ddb1-42d2-bc1a-fd23527da2ce", "mp_id": "mp-754794", "action_prompt": "Change the atom at index 15 into Nh in the cif file. The indices of atoms are started from 0.", "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 La8S7NhO4\n_chemical_formula_sum \"La8 S7 Nh1 O4\"\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.2086 0.0387 1.0000\n La La2 1.0000 0.7500 0.7592 0.1730 1.0000\n La La3 1.0000 0.2500 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 Nh Nh1 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": "ChangeAtomAction", "problem_id": "c07be535-18ef-4534-a253-5dfb86566af1", "mp_id": "mp-754886", "action_prompt": "Change the atom at index 7 into Ce in the cif file. The indices of atoms are started from 0.", "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 MnSb3P3CeO16\n_chemical_formula_sum \"Mn1 Sb3 P3 Ce1 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 Ce Ce1 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 0.0000 0.8091 0.4608 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "565ab538-a368-4c2a-bbd3-4a98aade2b94", "mp_id": "mp-755114", "action_prompt": "Change the atom at index 1 into Tc in the cif file. The indices of atoms are started from 0.", "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 FeTcFe4OF11\n_chemical_formula_sum \"Fe5 Tc1 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 Tc Tc1 1.0000 0.3352 0.3264 0.6689 1.0000\n Fe Fe2 1.0000 0.6736 0.6648 0.3311 1.0000\n Fe Fe3 1.0000 0.3580 0.3404 0.1527 1.0000\n Fe Fe4 1.0000 0.0023 0.9977 0.5000 1.0000\n Fe Fe5 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 0.2365 0.2386 0.9692 1.0000\n F F5 1.0000 0.5635 0.5698 0.6333 1.0000\n F F6 1.0000 0.7614 0.7635 0.0308 1.0000\n F F7 1.0000 0.4302 0.4365 0.3667 1.0000\n F F8 1.0000 0.1047 0.0946 0.6949 1.0000\n F F9 1.0000 0.3758 0.9768 0.3264 1.0000\n F F10 1.0000 0.0232 0.6242 0.6736 1.0000\n F F11 1.0000 0.2859 0.7141 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "67a7ce25-681e-41c4-aec2-63877d855626", "mp_id": "mp-755229", "action_prompt": "Change the atom at index 2 into Lr in the cif file. The indices of atoms are started from 0.", "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 V2LrVO3F9\n_chemical_formula_sum \"V3 Lr1 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 Lr Lr1 1.0000 0.2633 0.5203 0.7454 1.0000\n V V3 1.0000 0.0372 0.9840 0.0026 1.0000\n O O1 1.0000 0.4002 0.7502 0.0860 1.0000\n O O2 1.0000 0.3976 0.7518 0.6663 1.0000\n O O3 1.0000 0.1017 0.2530 0.4125 1.0000\n F F1 1.0000 0.8990 0.7722 0.1702 1.0000\n F F2 1.0000 0.9120 0.7333 0.5800 1.0000\n F F3 1.0000 0.9663 0.2689 0.1176 1.0000\n F F4 1.0000 0.5310 0.7388 0.3780 1.0000\n F F5 1.0000 0.6070 0.2271 0.3329 1.0000\n F F6 1.0000 0.5810 0.2520 0.9248 1.0000\n F F7 1.0000 0.4891 0.2344 0.6322 1.0000\n F F8 1.0000 0.0142 0.7522 0.8750 1.0000\n F F9 1.0000 0.0839 0.2505 0.8238 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "97c42310-512d-44c4-b253-a01243287c0a", "mp_id": "mp-755317", "action_prompt": "Change the atom at index 3 into Ti in the cif file. The indices of atoms are started from 0.", "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 Y3TiY2Te3O18\n_chemical_formula_sum \"Y5 Ti1 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 Ti Ti1 1.0000 0.2807 0.0000 0.5000 1.0000\n Y Y4 1.0000 0.7193 0.7193 0.5000 1.0000\n Y Y5 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 0.8662 0.4103 0.2907 1.0000\n O O18 1.0000 0.8775 0.0764 0.2110 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "e3ef9e43-db0c-4c94-889d-6e9097051e04", "mp_id": "mp-755498", "action_prompt": "Change the atom at index 13 into Lu in the cif file. The indices of atoms are started from 0.", "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 Li7Co2O4LuO\n_chemical_formula_sum \"Li7 Co2 O5 Lu1\"\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 0.6880 0.3261 0.4984 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 Lu Lu1 1.0000 0.2358 0.5904 0.1558 1.0000\n O O5 1.0000 0.2588 0.9280 0.8405 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a267e368-21bb-499d-a9be-ef6789605ab8", "mp_id": "mp-755582", "action_prompt": "Change the atom at index 8 into Ni in the cif file. The indices of atoms are started from 0.", "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 Li4Mn2F2NiF5\n_chemical_formula_sum \"Li4 Mn2 F7 Ni1\"\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 0.6210 0.6998 0.8344 1.0000\n Mn Mn1 1.0000 0.4094 0.2864 0.6745 1.0000\n Mn Mn2 1.0000 0.7136 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 Ni Ni1 1.0000 0.2660 0.7124 0.7411 1.0000\n F F3 1.0000 0.7944 0.2639 0.7468 1.0000\n F F4 1.0000 0.7361 0.2056 0.2532 1.0000\n F F5 1.0000 0.2876 0.7340 0.2589 1.0000\n F F6 1.0000 0.6985 0.8495 0.5735 1.0000\n F F7 1.0000 0.8945 0.6473 0.0492 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6e963fa0-03d6-4b38-b7b3-a68be383150e", "mp_id": "mp-755926", "action_prompt": "Change the atom at index 12 into Se in the cif file. The indices of atoms are started from 0.", "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 Li6Co2O4SeO\n_chemical_formula_sum \"Li6 Co2 O5 Se1\"\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 0.7103 0.6555 0.5255 1.0000\n O O4 1.0000 0.2897 0.3445 0.4745 1.0000\n Se Se1 1.0000 0.2504 0.6410 0.1594 1.0000\n O O5 1.0000 0.2353 0.9326 0.8349 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b5d8fcb6-de8a-444b-b117-8c8bf262eea3", "mp_id": "mp-755997", "action_prompt": "Change the atom at index 2 into Ra in the cif file. The indices of atoms are started from 0.", "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 Fe2RaFe3O7F5\n_chemical_formula_sum \"Fe5 Ra1 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 Ra Ra1 1.0000 0.5544 0.1873 0.3323 1.0000\n Fe Fe3 1.0000 0.9804 0.3420 0.6738 1.0000\n Fe Fe4 1.0000 0.9843 0.6538 0.3320 1.0000\n Fe Fe5 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 0.3015 0.1310 0.5653 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": "ChangeAtomAction", "problem_id": "c0ea1f35-f984-450d-83d7-73090a47b8c3", "mp_id": "mp-756062", "action_prompt": "Change the atom at index 3 into Eu in the cif file. The indices of atoms are started from 0.", "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 Ce3EuFe4O12\n_chemical_formula_sum \"Ce3 Eu1 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 Eu Eu1 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 0.3180 0.1811 0.9319 1.0000\n O O6 1.0000 0.3641 0.4530 0.2500 1.0000\n O O7 1.0000 0.6359 0.5470 0.7500 1.0000\n O O8 1.0000 0.6820 0.8189 0.0681 1.0000\n O O9 1.0000 0.6820 0.8189 0.4319 1.0000\n O O10 1.0000 0.8180 0.3189 0.0681 1.0000\n O O11 1.0000 0.8180 0.3189 0.4319 1.0000\n O O12 1.0000 0.8641 0.0470 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "102433d6-fda0-4562-b51e-edd6aa95fc2f", "mp_id": "mp-756382", "action_prompt": "Change the atom at index 4 into Np in the cif file. The indices of atoms are started from 0.", "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 Sr4NpSrW2O12\n_chemical_formula_sum \"Sr5 Np1 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 Np Np1 1.0000 0.5628 0.0644 0.2533 1.0000\n Sr Sr5 1.0000 0.9356 0.7467 0.4372 1.0000\n W W1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0675 0.2695 0.9418 1.0000\n O O2 1.0000 0.0582 0.9325 0.7305 1.0000\n O O3 1.0000 0.4534 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": "ChangeAtomAction", "problem_id": "996771eb-50c7-4e71-aaf3-2c6dd9964dfc", "mp_id": "mp-756670", "action_prompt": "Change the atom at index 4 into Nh in the cif file. The indices of atoms are started from 0.", "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 Eu4NhPb3O14\n_chemical_formula_sum \"Eu4 Nh1 Pb3 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 Nh Nh1 1.0000 0.1250 0.1250 0.1250 1.0000\n Pb Pb1 1.0000 0.6250 0.1250 0.1250 1.0000\n Pb Pb2 1.0000 0.1250 0.6250 0.1250 1.0000\n Pb Pb3 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": "ChangeAtomAction", "problem_id": "526e5d0c-884d-44d0-8eb0-b1863221fd80", "mp_id": "mp-756859", "action_prompt": "Change the atom at index 7 into At in the cif file. The indices of atoms are started from 0.", "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 Li3V2CoOAtO4\n_chemical_formula_sum \"Li3 V2 Co1 O5 At1\"\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 0.3370 0.3370 0.8260 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1685 0.1685 0.3988 1.0000\n At At1 1.0000 0.8268 0.8268 0.0661 1.0000\n O O2 1.0000 0.8315 0.8315 0.6012 1.0000\n O O3 1.0000 0.4909 0.4909 0.7543 1.0000\n O O4 1.0000 0.5091 0.5091 0.2457 1.0000\n O O5 1.0000 0.1732 0.1732 0.9339 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "31a38558-44f8-4daa-a6c2-3b11c27ddc62", "mp_id": "mp-756990", "action_prompt": "Change the atom at index 17 into Pm in the cif file. The indices of atoms are started from 0.", "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 Li4Cr2P6O5PmO14\n_chemical_formula_sum \"Li4 Cr2 P6 O19 Pm1\"\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 Pm Pm1 1.0000 0.9824 0.5571 0.3044 1.0000\n O O6 1.0000 0.8253 0.1826 0.8778 1.0000\n O O7 1.0000 0.4662 0.7161 0.4900 1.0000\n O O8 1.0000 0.5948 0.6327 0.2166 1.0000\n O O9 1.0000 0.8174 0.1747 0.6222 1.0000\n O O10 1.0000 0.1826 0.8253 0.3778 1.0000\n O O11 1.0000 0.4052 0.3673 0.7834 1.0000\n O O12 1.0000 0.5338 0.2839 0.5100 1.0000\n O O13 1.0000 0.1747 0.8174 0.1222 1.0000\n O O14 1.0000 0.0176 0.4429 0.6956 1.0000\n O O15 1.0000 0.3673 0.4052 0.2834 1.0000\n O O16 1.0000 0.2839 0.5338 0.0100 1.0000\n O O17 1.0000 0.4429 0.0176 0.1956 1.0000\n O O18 1.0000 0.1924 0.0213 0.6565 1.0000\n O O19 1.0000 0.0213 0.1924 0.1565 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ea994b73-cf70-48b8-9a4d-442aa19b63dd", "mp_id": "mp-757189", "action_prompt": "Change the atom at index 49 into Ge in the cif file. The indices of atoms are started from 0.", "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 Li8V8P8O25GeO6\n_chemical_formula_sum \"Li8 V8 P8 O31 Ge1\"\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8899 0.9189 0.9301 1.0000\n Li Li2 1.0000 0.6101 0.9189 0.4301 1.0000\n Li Li3 1.0000 0.3400 0.5418 0.6702 1.0000\n Li Li4 1.0000 0.1600 0.5418 0.1702 1.0000\n Li Li5 1.0000 0.8400 0.4582 0.8298 1.0000\n Li Li6 1.0000 0.6600 0.4582 0.3298 1.0000\n Li Li7 1.0000 0.3899 0.0811 0.5699 1.0000\n Li Li8 1.0000 0.1101 0.0811 0.0699 1.0000\n V V1 1.0000 0.0996 0.8684 0.7298 1.0000\n V V2 1.0000 0.4004 0.8684 0.2298 1.0000\n V V3 1.0000 0.6288 0.6690 0.9839 1.0000\n V V4 1.0000 0.8712 0.6690 0.4839 1.0000\n V V5 1.0000 0.1288 0.3310 0.5161 1.0000\n V V6 1.0000 0.3712 0.3310 0.0161 1.0000\n V V7 1.0000 0.5996 0.1316 0.7702 1.0000\n V V8 1.0000 0.9004 0.1316 0.2702 1.0000\n P P1 1.0000 0.3579 0.8810 0.9058 1.0000\n P P2 1.0000 0.1421 0.8810 0.4058 1.0000\n P P3 1.0000 0.6057 0.6223 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 Ge Ge1 1.0000 0.7728 0.1928 0.7042 1.0000\n O O26 1.0000 0.4608 0.1347 0.3695 1.0000\n O O27 1.0000 0.7272 0.1928 0.2042 1.0000\n O O28 1.0000 0.4282 0.1027 0.8557 1.0000\n O O29 1.0000 0.7039 0.0399 0.9611 1.0000\n O O30 1.0000 0.0718 0.1027 0.3557 1.0000\n O O31 1.0000 0.7961 0.0399 0.4611 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c2aecb92-2e08-4c8e-8eeb-bb361a4e27f6", "mp_id": "mp-757311", "action_prompt": "Change the atom at index 17 into Ag in the cif file. The indices of atoms are started from 0.", "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 Li4Fe6Si7AgSi4O32\n_chemical_formula_sum \"Li4 Fe6 Si11 Ag1 O32\"\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8587 0.8882 0.4689 1.0000\n Li Li2 1.0000 0.8363 0.5787 0.8146 1.0000\n Li Li3 1.0000 0.1637 0.4213 0.1854 1.0000\n Li Li4 1.0000 0.1413 0.1118 0.5311 1.0000\n Fe Fe1 1.0000 0.4205 0.8578 0.4737 1.0000\n Fe Fe2 1.0000 0.8494 0.8926 0.0905 1.0000\n Fe Fe3 1.0000 0.3476 0.8765 0.1106 1.0000\n Fe Fe4 1.0000 0.6524 0.1235 0.8894 1.0000\n Fe Fe5 1.0000 0.1506 0.1074 0.9095 1.0000\n Fe Fe6 1.0000 0.5795 0.1422 0.5263 1.0000\n Si Si1 1.0000 0.9945 0.8610 0.7582 1.0000\n Si Si2 1.0000 0.5487 0.8670 0.7670 1.0000\n Si Si3 1.0000 0.2173 0.6797 0.9333 1.0000\n Si Si4 1.0000 0.2527 0.6171 0.3498 1.0000\n Si Si5 1.0000 0.6447 0.6000 0.1344 1.0000\n Si Si6 1.0000 0.7923 0.5989 0.3868 1.0000\n Si Si7 1.0000 0.2077 0.4011 0.6132 1.0000\n Ag Ag1 1.0000 0.3553 0.4000 0.8656 1.0000\n Si Si8 1.0000 0.7473 0.3829 0.6502 1.0000\n Si Si9 1.0000 0.7827 0.3203 0.0667 1.0000\n Si Si10 1.0000 0.4513 0.1330 0.2330 1.0000\n Si Si11 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": "ChangeAtomAction", "problem_id": "fce71fe6-5e3c-407e-b989-d6d93d5855a2", "mp_id": "mp-757314", "action_prompt": "Change the atom at index 4 into Cr in the cif file. The indices of atoms are started from 0.", "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 0.3404 0.1142 0.0568 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": "ChangeAtomAction", "problem_id": "9f9009f7-e7f4-44ef-932b-1e8876862517", "mp_id": "mp-757440", "action_prompt": "Change the atom at index 18 into Sc in the cif file. The indices of atoms are started from 0.", "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 Cr3S6O9ScO14\n_chemical_formula_sum \"Cr3 S6 O23 Sc1\"\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 0.5164 0.2958 0.1108 1.0000\n O O2 1.0000 0.1108 0.5164 0.2958 1.0000\n O O3 1.0000 0.3378 0.9453 0.0014 1.0000\n O O4 1.0000 0.2958 0.1108 0.5164 1.0000\n O O5 1.0000 0.6608 0.7136 0.0224 1.0000\n O O6 1.0000 0.3905 0.6095 0.2322 1.0000\n O O7 1.0000 0.6095 0.2322 0.3905 1.0000\n O O8 1.0000 0.9453 0.0014 0.3378 1.0000\n O O9 1.0000 0.2322 0.3905 0.6095 1.0000\n Sc Sc1 1.0000 0.9784 0.6783 0.0516 1.0000\n O O10 1.0000 0.9675 0.3518 0.2868 1.0000\n O O11 1.0000 0.2868 0.9675 0.3518 1.0000\n O O12 1.0000 0.7136 0.0224 0.6608 1.0000\n O O13 1.0000 0.0224 0.6608 0.7136 1.0000\n O O14 1.0000 0.0014 0.3378 0.9453 1.0000\n O O15 1.0000 0.7618 0.6259 0.3870 1.0000\n O O16 1.0000 0.0516 0.9784 0.6783 1.0000\n O O17 1.0000 0.3871 0.7618 0.6259 1.0000\n O O18 1.0000 0.6259 0.3871 0.7618 1.0000\n O O19 1.0000 0.3518 0.2868 0.9675 1.0000\n O O20 1.0000 0.6807 0.8931 0.5010 1.0000\n O O21 1.0000 0.6783 0.0516 0.9784 1.0000\n O O22 1.0000 0.8931 0.5010 0.6807 1.0000\n O O23 1.0000 0.5010 0.6807 0.8931 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6823881a-e51a-4a2e-8012-0f1350f4916c", "mp_id": "mp-757579", "action_prompt": "Change the atom at index 43 into Ne in the cif file. The indices of atoms are started from 0.", "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 Li12Fe4P8O19NeO12\n_chemical_formula_sum \"Li12 Fe4 P8 O31 Ne1\"\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7464 0.8920 0.9235 1.0000\n Li Li2 1.0000 0.7536 0.8920 0.4235 1.0000\n Li Li3 1.0000 0.3472 0.7337 0.5092 1.0000\n Li Li4 1.0000 0.1528 0.7337 0.0092 1.0000\n Li Li5 1.0000 0.8641 0.6002 0.6544 1.0000\n Li Li6 1.0000 0.6359 0.6002 0.1544 1.0000\n Li Li7 1.0000 0.3641 0.3998 0.8456 1.0000\n Li Li8 1.0000 0.1359 0.3998 0.3456 1.0000\n Li Li9 1.0000 0.6528 0.2663 0.4908 1.0000\n Li Li10 1.0000 0.8472 0.2663 0.9908 1.0000\n Li Li11 1.0000 0.2464 0.1080 0.5765 1.0000\n Li Li12 1.0000 0.2536 0.1080 0.0765 1.0000\n Fe Fe1 1.0000 0.2086 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 Ne Ne1 1.0000 0.8121 0.4490 0.4264 1.0000\n O O20 1.0000 0.4309 0.2833 0.6020 1.0000\n O O21 1.0000 0.0030 0.3274 0.6862 1.0000\n O O22 1.0000 0.0691 0.2833 0.1020 1.0000\n O O23 1.0000 0.4970 0.3274 0.1862 1.0000\n O O24 1.0000 0.4977 0.1596 0.8232 1.0000\n O O25 1.0000 0.0023 0.1596 0.3232 1.0000\n O O26 1.0000 0.1379 0.1513 0.9421 1.0000\n O O27 1.0000 0.3621 0.1513 0.4421 1.0000\n O O28 1.0000 0.8548 0.0978 0.5840 1.0000\n O O29 1.0000 0.6452 0.0978 0.0840 1.0000\n O O30 1.0000 0.0260 0.0328 0.8033 1.0000\n O O31 1.0000 0.4740 0.0328 0.3033 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "159c51fe-cc3b-4b17-b5c0-1f059fdd0242", "mp_id": "mp-757665", "action_prompt": "Change the atom at index 21 into Er in the cif file. The indices of atoms are started from 0.", "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 Li4Ni4P4O9ErO6\n_chemical_formula_sum \"Li4 Ni4 P4 O15 Er1\"\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 0.7861 0.6691 0.2705 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 Er Er1 1.0000 0.4448 0.4313 0.3561 1.0000\n O O10 1.0000 0.9814 0.7973 0.3690 1.0000\n O O11 1.0000 0.6227 0.1830 0.5337 1.0000\n O O12 1.0000 0.4313 0.4448 0.8561 1.0000\n O O13 1.0000 0.7973 0.9814 0.8690 1.0000\n O O14 1.0000 0.0839 0.5616 0.1890 1.0000\n O O15 1.0000 0.5616 0.0839 0.6890 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "63bb910f-270d-4bbd-bedc-ad042957a9cc", "mp_id": "mp-757787", "action_prompt": "Change the atom at index 3 into Lr in the cif file. The indices of atoms are started from 0.", "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 Li3LrV2O2F6\n_chemical_formula_sum \"Li3 Lr1 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 0.9593 0.3462 0.7454 1.0000\n Lr Lr1 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": "ChangeAtomAction", "problem_id": "bbb55db6-5205-40e9-8511-2d591f7a2808", "mp_id": "mp-758534", "action_prompt": "Change the atom at index 71 into No in the cif file. The indices of atoms are started from 0.", "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 Li4Fe4P16O47No\n_chemical_formula_sum \"Li4 Fe4 P16 O47 No1\"\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2005 0.9444 0.0269 1.0000\n Li Li2 1.0000 0.7005 0.0556 0.4731 1.0000\n Li Li3 1.0000 0.2995 0.9444 0.5269 1.0000\n Li Li4 1.0000 0.7995 0.0556 0.9731 1.0000\n Fe Fe1 1.0000 0.2904 0.5454 0.4378 1.0000\n Fe Fe2 1.0000 0.7904 0.4546 0.0622 1.0000\n Fe Fe3 1.0000 0.2096 0.5454 0.9378 1.0000\n Fe Fe4 1.0000 0.7096 0.4546 0.5622 1.0000\n P P1 1.0000 0.6183 0.8191 0.2596 1.0000\n P P2 1.0000 0.1303 0.4192 0.6933 1.0000\n P P3 1.0000 0.9120 0.4583 0.7075 1.0000\n P P4 1.0000 0.8997 0.0690 0.2220 1.0000\n P P5 1.0000 0.3997 0.9310 0.2780 1.0000\n P P6 1.0000 0.4120 0.5417 0.7925 1.0000\n P P7 1.0000 0.6303 0.5808 0.8067 1.0000\n P P8 1.0000 0.1183 0.1809 0.2404 1.0000\n P P9 1.0000 0.8817 0.8191 0.7596 1.0000\n P P10 1.0000 0.3697 0.4192 0.1933 1.0000\n P P11 1.0000 0.5880 0.4583 0.2075 1.0000\n P P12 1.0000 0.6003 0.0690 0.7220 1.0000\n P P13 1.0000 0.1003 0.9310 0.7780 1.0000\n P P14 1.0000 0.0880 0.5417 0.2925 1.0000\n P P15 1.0000 0.8697 0.5808 0.3067 1.0000\n P P16 1.0000 0.3817 0.1809 0.7404 1.0000\n O O1 1.0000 0.8776 0.8114 0.2953 1.0000\n O O2 1.0000 0.9018 0.2129 0.8210 1.0000\n O O3 1.0000 0.4161 0.4011 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 No No1 1.0000 0.1224 0.1886 0.7047 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8cb4c30d-cd22-4318-a5a1-5e39932b0a85", "mp_id": "mp-758565", "action_prompt": "Change the atom at index 32 into Cf in the cif file. The indices of atoms are started from 0.", "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 Li6Fe4C8O14CfO9\n_chemical_formula_sum \"Li6 Fe4 C8 O23 Cf1\"\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 0.6327 0.2002 0.3238 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 Cf Cf1 1.0000 0.1190 0.0080 0.7946 1.0000\n O O15 1.0000 0.6190 0.9920 0.2054 1.0000\n O O16 1.0000 0.4048 0.0817 0.0964 1.0000\n O O17 1.0000 0.3412 0.8667 0.6688 1.0000\n O O18 1.0000 0.0221 0.1658 0.9511 1.0000\n O O19 1.0000 0.0172 0.9729 0.4859 1.0000\n O O20 1.0000 0.7993 0.9022 0.5809 1.0000\n O O21 1.0000 0.2993 0.0978 0.4191 1.0000\n O O22 1.0000 0.5172 0.0271 0.5141 1.0000\n O O23 1.0000 0.8412 0.1333 0.3312 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "32038aab-01f0-47ba-94b4-29aad8c043f5", "mp_id": "mp-758722", "action_prompt": "Change the atom at index 0 into Br in the cif file. The indices of atoms are started from 0.", "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 BrLi3Fe2Cu2P4O16\n_chemical_formula_sum \"Br1 Li3 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 Br Br1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li1 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li3 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 0.7500 0.0515 0.2846 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": "ChangeAtomAction", "problem_id": "702a601f-cb20-4e17-8cb8-210175a2e7f6", "mp_id": "mp-758858", "action_prompt": "Change the atom at index 3 into Ds in the cif file. The indices of atoms are started from 0.", "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 Li3DsLi4V4O8F4\n_chemical_formula_sum \"Li7 Ds1 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 Ds Ds1 1.0000 0.3333 0.8275 0.3334 1.0000\n Li Li4 1.0000 0.6665 0.1788 0.6670 1.0000\n Li Li5 1.0000 0.6665 0.6788 0.6670 1.0000\n Li Li6 1.0000 0.6669 0.4045 0.6663 1.0000\n Li Li7 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 0.1666 0.2917 0.6667 1.0000\n F F4 1.0000 0.1666 0.7917 0.6667 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3567c144-1a87-4b4c-8308-39604f084496", "mp_id": "mp-759080", "action_prompt": "Change the atom at index 19 into N in the cif file. The indices of atoms are started from 0.", "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 Fe12O7NO4F12\n_chemical_formula_sum \"Fe12 O11 N1 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 N N1 1.0000 0.0000 0.3527 0.5673 1.0000\n O O8 1.0000 0.5000 0.4092 0.7361 1.0000\n O O9 1.0000 0.5000 0.8993 0.7290 1.0000\n O O10 1.0000 0.0000 0.1539 0.7661 1.0000\n O O11 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": "ChangeAtomAction", "problem_id": "725389e6-c2aa-487d-851e-2e340eb0cfdb", "mp_id": "mp-759482", "action_prompt": "Change the atom at index 23 into Li in the cif file. The indices of atoms are started from 0.", "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 Li8V4O8F3Li\n_chemical_formula_sum \"Li9 V4 O8 F3\"\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 0.1453 0.8282 0.4941 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 Li Li9 1.0000 0.6861 0.8412 0.0082 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1f6432f1-767e-4128-ae84-de438ae46dbb", "mp_id": "mp-759507", "action_prompt": "Change the atom at index 19 into Ba in the cif file. The indices of atoms are started from 0.", "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 Mn12O4F3BaF28\n_chemical_formula_sum \"Mn12 O4 F31 Ba1\"\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 Ba Ba1 1.0000 0.1185 0.1145 0.8756 1.0000\n F F4 1.0000 0.1485 0.2219 0.2072 1.0000\n F F5 1.0000 0.1813 0.2295 0.7080 1.0000\n F F6 1.0000 0.5008 0.8911 0.3758 1.0000\n F F7 1.0000 0.4992 0.1089 0.6242 1.0000\n F F8 1.0000 0.1593 0.4289 0.9587 1.0000\n F F9 1.0000 0.1681 0.4412 0.4581 1.0000\n F F10 1.0000 0.1071 0.5005 0.1248 1.0000\n F F11 1.0000 0.1088 0.4962 0.6251 1.0000\n F F12 1.0000 0.4258 0.1648 0.2929 1.0000\n F F13 1.0000 0.4481 0.1726 0.7935 1.0000\n F F14 1.0000 0.5600 0.2289 0.9569 1.0000\n F F15 1.0000 0.5742 0.2379 0.4579 1.0000\n F F16 1.0000 0.7601 0.4261 0.2091 1.0000\n F F17 1.0000 0.7820 0.4224 0.7083 1.0000\n F F18 1.0000 0.8929 0.4995 0.8752 1.0000\n F F19 1.0000 0.8912 0.5038 0.3749 1.0000\n F F20 1.0000 0.2324 0.1597 0.0421 1.0000\n F F21 1.0000 0.2239 0.1587 0.5415 1.0000\n F F22 1.0000 0.8319 0.5588 0.5419 1.0000\n F F23 1.0000 0.8407 0.5711 0.0413 1.0000\n F F24 1.0000 0.8515 0.7781 0.7928 1.0000\n F F25 1.0000 0.8187 0.7705 0.2920 1.0000\n F F26 1.0000 0.2180 0.5776 0.2917 1.0000\n F F27 1.0000 0.2399 0.5739 0.7909 1.0000\n F F28 1.0000 0.5519 0.8274 0.2065 1.0000\n F F29 1.0000 0.5742 0.8352 0.7071 1.0000\n F F30 1.0000 0.4258 0.7621 0.5421 1.0000\n F F31 1.0000 0.4400 0.7711 0.0431 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "347fcdfc-f09f-412f-b48c-ab2262cc5e5a", "mp_id": "mp-759524", "action_prompt": "Change the atom at index 16 into Zr in the cif file. The indices of atoms are started from 0.", "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 V6O5F5ZrF13\n_chemical_formula_sum \"V6 O5 F18 Zr1\"\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 0.9080 0.0553 0.1216 1.0000\n F F3 1.0000 0.5883 0.2301 0.4534 1.0000\n F F4 1.0000 0.9071 0.3970 0.7864 1.0000\n F F5 1.0000 0.4116 0.1501 0.2150 1.0000\n Zr Zr1 1.0000 0.0827 0.3182 0.5477 1.0000\n F F6 1.0000 0.4085 0.4751 0.8803 1.0000\n F F7 1.0000 0.7996 0.6892 0.9732 1.0000\n F F8 1.0000 0.2205 0.2995 0.0272 1.0000\n F F9 1.0000 0.2819 0.4808 0.3611 1.0000\n F F10 1.0000 0.2140 0.6458 0.6942 1.0000\n F F11 1.0000 0.5827 0.5660 0.1211 1.0000\n F F12 1.0000 0.9072 0.7309 0.4533 1.0000\n F F13 1.0000 0.5877 0.8976 0.7867 1.0000\n F F14 1.0000 0.0828 0.6497 0.2145 1.0000\n F F15 1.0000 0.4118 0.8162 0.5481 1.0000\n F F16 1.0000 0.0814 0.9759 0.8768 1.0000\n F F17 1.0000 0.2935 0.8039 0.0250 1.0000\n F F18 1.0000 0.2139 0.9789 0.3610 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9cf94c46-2279-4bb8-bb74-40d5036366cb", "mp_id": "mp-759607", "action_prompt": "Change the atom at index 46 into Cl in the cif file. The indices of atoms are started from 0.", "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 Li2Sb8P14O22ClO25\n_chemical_formula_sum \"Li2 Sb8 P14 O47 Cl1\"\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5881 0.2670 0.6277 1.0000\n Li Li2 1.0000 0.4119 0.7330 0.3723 1.0000\n Sb Sb1 1.0000 0.5011 0.9058 0.7468 1.0000\n Sb Sb2 1.0000 0.9871 0.3569 0.0700 1.0000\n Sb Sb3 1.0000 0.5234 0.6597 0.8897 1.0000\n Sb Sb4 1.0000 0.9827 0.8080 0.4020 1.0000\n Sb Sb5 1.0000 0.0173 0.1920 0.5980 1.0000\n Sb Sb6 1.0000 0.4766 0.3403 0.1103 1.0000\n Sb Sb7 1.0000 0.0129 0.6431 0.9300 1.0000\n Sb Sb8 1.0000 0.4989 0.0942 0.2532 1.0000\n P P1 1.0000 0.7856 0.7937 0.7638 1.0000\n P P2 1.0000 0.2023 0.6182 0.4261 1.0000\n P P3 1.0000 0.2119 0.9512 0.2785 1.0000\n P P4 1.0000 0.2607 0.0434 0.7647 1.0000\n P P5 1.0000 0.2558 0.3930 0.5150 1.0000\n P P6 1.0000 0.7398 0.1663 0.1241 1.0000\n P P7 1.0000 0.7400 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 Cl Cl1 1.0000 0.3824 0.5910 0.9571 1.0000\n O O23 1.0000 0.8270 0.6517 0.1967 1.0000\n O O24 1.0000 0.1730 0.3483 0.8033 1.0000\n O O25 1.0000 0.6176 0.4090 0.0429 1.0000\n O O26 1.0000 0.6474 0.2143 0.1832 1.0000\n O O27 1.0000 0.8681 0.9626 0.3547 1.0000\n O O28 1.0000 0.8636 0.7267 0.5047 1.0000\n O O29 1.0000 0.8091 0.0875 0.2106 1.0000\n O O30 1.0000 0.6680 0.8229 0.0979 1.0000\n O O31 1.0000 0.1289 0.7050 0.8370 1.0000\n O O32 1.0000 0.9006 0.3213 0.5495 1.0000\n O O33 1.0000 0.1599 0.5370 0.9869 1.0000\n O O34 1.0000 0.6025 0.5324 0.3483 1.0000\n O O35 1.0000 0.8420 0.0796 0.6275 1.0000\n O O36 1.0000 0.8503 0.9367 0.7584 1.0000\n O O37 1.0000 0.7041 0.6670 0.6061 1.0000\n O O38 1.0000 0.6280 0.9796 0.2809 1.0000\n O O39 1.0000 0.8094 0.4986 0.5174 1.0000\n O O40 1.0000 0.3334 0.2074 0.2010 1.0000\n O O41 1.0000 0.3352 0.4362 0.0672 1.0000\n O O42 1.0000 0.8345 0.4525 0.7273 1.0000\n O O43 1.0000 0.6381 0.2725 0.4921 1.0000\n O O44 1.0000 0.9110 0.7778 0.8606 1.0000\n O O45 1.0000 0.3463 0.9355 0.0321 1.0000\n O O46 1.0000 0.3801 0.0255 0.3577 1.0000\n O O47 1.0000 0.1566 0.8243 0.1407 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0e73d7d6-bacf-49ee-b4a8-10358194d6e7", "mp_id": "mp-759656", "action_prompt": "Change the atom at index 11 into Cu in the cif file. The indices of atoms are started from 0.", "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 Li6Mn2P3CuH2O16\n_chemical_formula_sum \"Li6 Mn2 P3 Cu1 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 0.4965 0.7505 0.7481 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 Cu Cu1 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": "ChangeAtomAction", "problem_id": "490abeb3-dc82-4b53-883a-9f62ed246ce5", "mp_id": "mp-759790", "action_prompt": "Change the atom at index 7 into W in the cif file. The indices of atoms are started from 0.", "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 Ag4Hg3WHg6\n_chemical_formula_sum \"Ag4 Hg9 W1\"\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 0.8191 0.6809 0.5000 1.0000\n Ag Ag4 1.0000 0.3191 0.8191 0.5000 1.0000\n Hg Hg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Hg Hg2 1.0000 0.2013 0.0629 0.0000 1.0000\n Hg Hg3 1.0000 0.9371 0.2013 0.0000 1.0000\n W W1 1.0000 0.4371 0.2987 0.0000 1.0000\n Hg Hg4 1.0000 0.7013 0.4371 0.0000 1.0000\n Hg Hg5 1.0000 0.0000 0.5000 0.0000 1.0000\n Hg Hg6 1.0000 0.2987 0.5629 0.0000 1.0000\n Hg Hg7 1.0000 0.5629 0.7013 0.0000 1.0000\n Hg Hg8 1.0000 0.0629 0.7987 0.0000 1.0000\n Hg Hg9 1.0000 0.7987 0.9371 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f790291a-d7b3-44e2-9348-260e8a652c1e", "mp_id": "mp-759809", "action_prompt": "Change the atom at index 7 into Ho in the cif file. The indices of atoms are started from 0.", "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 V6OHoO3F19\n_chemical_formula_sum \"V6 O4 Ho1 F19\"\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9512 0.9793 0.0042 1.0000\n V V2 1.0000 0.5072 0.8129 0.6671 1.0000\n V V3 1.0000 0.9751 0.7325 0.3362 1.0000\n V V4 1.0000 0.4494 0.5229 0.9957 1.0000\n V V5 1.0000 0.0281 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 Ho Ho1 1.0000 0.7346 0.7708 0.0174 1.0000\n O O2 1.0000 0.6935 0.4839 0.3579 1.0000\n O O3 1.0000 0.2337 0.7268 0.9828 1.0000\n O O4 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": "ChangeAtomAction", "problem_id": "3e0253d5-efcf-4428-a3ab-0b40de34353b", "mp_id": "mp-760193", "action_prompt": "Change the atom at index 49 into Cl in the cif file. The indices of atoms are started from 0.", "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 H36Pb4C9ClC2I4\n_chemical_formula_sum \"H36 Pb4 C11 Cl1 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 0.6361 0.2700 0.2000 1.0000\n H H23 1.0000 0.6898 0.3236 0.3455 1.0000\n H H24 1.0000 0.6950 0.6618 0.4147 1.0000\n H H25 1.0000 0.7144 0.6133 0.0671 1.0000\n H H26 1.0000 0.7386 0.5159 0.6650 1.0000\n H H27 1.0000 0.7422 0.1726 0.9044 1.0000\n H H28 1.0000 0.7578 0.8274 0.4044 1.0000\n H H29 1.0000 0.7614 0.4841 0.1650 1.0000\n H H30 1.0000 0.7856 0.3867 0.5671 1.0000\n H H31 1.0000 0.8050 0.3382 0.9147 1.0000\n H H32 1.0000 0.8102 0.6764 0.8455 1.0000\n H H33 1.0000 0.8639 0.7300 0.7000 1.0000\n H H34 1.0000 0.8783 0.8389 0.8201 1.0000\n H H35 1.0000 0.9225 0.7194 0.4789 1.0000\n H H36 1.0000 0.9431 0.5241 0.0549 1.0000\n Pb Pb1 1.0000 0.0214 0.1933 0.2607 1.0000\n Pb Pb2 1.0000 0.4786 0.8067 0.7607 1.0000\n Pb Pb3 1.0000 0.5214 0.3067 0.7393 1.0000\n Pb Pb4 1.0000 0.9786 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 Cl Cl1 1.0000 0.8032 0.7557 0.7849 1.0000\n C C10 1.0000 0.8158 0.7311 0.4078 1.0000\n C C11 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": "ChangeAtomAction", "problem_id": "1e3b516c-f617-4d74-9d2e-38a6fc4416ad", "mp_id": "mp-760300", "action_prompt": "Change the atom at index 6 into Re in the cif file. The indices of atoms are started from 0.", "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 Li3Co2OReF3\n_chemical_formula_sum \"Li3 Co2 O1 Re1 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 0.6950 0.6950 0.0000 1.0000\n Re Re1 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": "ChangeAtomAction", "problem_id": "0fa97979-b0b2-4773-976f-953203508f3a", "mp_id": "mp-761082", "action_prompt": "Change the atom at index 5 into Lu in the cif file. The indices of atoms are started from 0.", "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 Li5LuLi14Mn4Cr12O32\n_chemical_formula_sum \"Li19 Lu1 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 Lu Lu1 1.0000 0.0488 0.1978 0.9432 1.0000\n Li Li6 1.0000 0.8896 0.6330 0.2330 1.0000\n Li Li7 1.0000 0.8670 0.3896 0.9830 1.0000\n Li Li8 1.0000 0.8528 0.1472 0.7500 1.0000\n Li Li9 1.0000 0.8022 0.9512 0.5568 1.0000\n Li Li10 1.0000 0.6978 0.4512 0.1932 1.0000\n Li Li11 1.0000 0.6104 0.1330 0.5170 1.0000\n Li Li12 1.0000 0.6330 0.8896 0.7670 1.0000\n Li Li13 1.0000 0.6472 0.6472 0.0000 1.0000\n Li Li14 1.0000 0.4512 0.6978 0.8068 1.0000\n Li Li15 1.0000 0.5488 0.3022 0.3068 1.0000\n Li Li16 1.0000 0.3528 0.3528 0.5000 1.0000\n Li Li17 1.0000 0.3670 0.1104 0.2670 1.0000\n Li Li18 1.0000 0.3896 0.8670 0.0170 1.0000\n Li Li19 1.0000 0.3022 0.5488 0.6932 1.0000\n Mn Mn1 1.0000 0.1191 0.1191 0.5000 1.0000\n Mn Mn2 1.0000 0.8809 0.8809 0.0000 1.0000\n Mn Mn3 1.0000 0.6191 0.3809 0.7500 1.0000\n Mn Mn4 1.0000 0.3809 0.6191 0.2500 1.0000\n Cr Cr1 1.0000 0.1291 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": "ChangeAtomAction", "problem_id": "7931623e-6f37-446a-9635-ed05db906631", "mp_id": "mp-761112", "action_prompt": "Change the atom at index 1 into Hf in the cif file. The indices of atoms are started from 0.", "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 LiHfLi2V2Cr2P8O28\n_chemical_formula_sum \"Li3 Hf1 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 Hf Hf1 1.0000 0.3630 0.3232 0.3385 1.0000\n Li Li2 1.0000 0.8628 0.6764 0.1617 1.0000\n Li Li3 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 0.6783 0.6059 0.5515 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": "ChangeAtomAction", "problem_id": "dbde9c44-7fb9-4d9e-9303-b5809e0bafbf", "mp_id": "mp-7614", "action_prompt": "Change the atom at index 57 into Nh in the cif file. The indices of atoms are started from 0.", "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 Si4Ag32S21NhS2\n_chemical_formula_sum \"Si4 Ag32 S23 Nh1\"\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 0.8677 0.9771 0.2402 1.0000\n Ag Ag4 1.0000 0.3677 0.4771 0.2598 1.0000\n Ag Ag5 1.0000 0.2633 0.5451 0.0630 1.0000\n Ag Ag6 1.0000 0.7367 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 Nh Nh1 1.0000 0.9672 0.4116 0.6273 1.0000\n S S22 1.0000 0.4672 0.9116 0.8727 1.0000\n S S23 1.0000 0.5328 0.4116 0.1273 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "eb1fca85-7830-4a86-8692-90a9d2b7dd99", "mp_id": "mp-762304", "action_prompt": "Change the atom at index 3 into Xe in the cif file. The indices of atoms are started from 0.", "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 Bi3XeO4F4\n_chemical_formula_sum \"Bi3 Xe1 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 Xe Xe1 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 0.9249 0.8298 0.1286 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": "ChangeAtomAction", "problem_id": "fc411f0d-5cce-41fe-a070-2dea6d60e626", "mp_id": "mp-7625", "action_prompt": "Change the atom at index 18 into U in the cif file. The indices of atoms are started from 0.", "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 Y6Re2B10UB3\n_chemical_formula_sum \"Y6 Re2 B13 U1\"\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 0.4793 0.5207 0.4039 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 U U1 1.0000 0.2730 0.7270 0.4658 1.0000\n B B11 1.0000 0.7270 0.2730 0.5342 1.0000\n B B12 1.0000 0.6315 0.3685 0.6508 1.0000\n B B13 1.0000 0.3685 0.6315 0.3492 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6b5016a9-cdf0-4ad8-9cb7-e91a467f7ac4", "mp_id": "mp-762521", "action_prompt": "Change the atom at index 11 into Au in the cif file. The indices of atoms are started from 0.", "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 Li2Mn6Al3AuH12O24\n_chemical_formula_sum \"Li2 Mn6 Al3 Au1 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 Au Au1 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 0.9109 0.3249 0.7099 1.0000\n H H3 1.0000 0.9211 0.0089 0.2898 1.0000\n H H4 1.0000 0.7715 0.6501 0.7132 1.0000\n H H5 1.0000 0.4469 0.3054 0.7102 1.0000\n H H6 1.0000 0.7208 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": "ChangeAtomAction", "problem_id": "76bcb084-e4a7-4d27-b258-f3bd4fa304dd", "mp_id": "mp-763259", "action_prompt": "Change the atom at index 15 into Es in the cif file. The indices of atoms are started from 0.", "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 Mn6P4O5EsO10\n_chemical_formula_sum \"Mn6 P4 O15 Es1\"\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 Es Es1 1.0000 0.4511 0.6430 0.7388 1.0000\n O O6 1.0000 0.5489 0.3570 0.2612 1.0000\n O O7 1.0000 0.9511 0.8570 0.2388 1.0000\n O O8 1.0000 0.2006 0.1950 0.1269 1.0000\n O O9 1.0000 0.2994 0.6950 0.3731 1.0000\n O O10 1.0000 0.7006 0.3050 0.6269 1.0000\n O O11 1.0000 0.7994 0.8050 0.8731 1.0000\n O O12 1.0000 0.1763 0.3559 0.5649 1.0000\n O O13 1.0000 0.3237 0.8559 0.9351 1.0000\n O O14 1.0000 0.6763 0.1441 0.0649 1.0000\n O O15 1.0000 0.8237 0.6441 0.4351 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "fbad872b-19ba-4724-b3a5-178d1c25bbd9", "mp_id": "mp-763484", "action_prompt": "Change the atom at index 1 into Zr in the cif file. The indices of atoms are started from 0.", "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 FeZrFe6O2F14\n_chemical_formula_sum \"Fe7 Zr1 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 Zr Zr1 1.0000 0.4875 0.6267 0.8680 1.0000\n Fe Fe2 1.0000 0.4810 0.3963 0.6306 1.0000\n Fe Fe3 1.0000 0.5031 0.8779 0.1239 1.0000\n Fe Fe4 1.0000 0.9875 0.3733 0.1320 1.0000\n Fe Fe5 1.0000 0.9810 0.6037 0.3694 1.0000\n Fe Fe6 1.0000 0.0143 0.8671 0.6254 1.0000\n Fe Fe7 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 0.8045 0.8482 0.8003 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": "ChangeAtomAction", "problem_id": "1f01006a-e990-40d1-a6d1-a3cf8f4b05f1", "mp_id": "mp-763920", "action_prompt": "Change the atom at index 3 into Rg in the cif file. The indices of atoms are started from 0.", "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 Li3RgLi2Fe5CoO12\n_chemical_formula_sum \"Li5 Rg1 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 Rg Rg1 1.0000 0.3802 0.3802 0.7583 1.0000\n Li Li4 1.0000 0.9419 0.2657 0.2420 1.0000\n Li Li5 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 0.1672 0.8328 0.5000 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": "ChangeAtomAction", "problem_id": "59fabdf0-7582-4795-95a3-ceee4f925783", "mp_id": "mp-765709", "action_prompt": "Change the atom at index 12 into Ce in the cif file. The indices of atoms are started from 0.", "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 Li5Ti2Fe3O2CeO7\n_chemical_formula_sum \"Li5 Ti2 Fe3 O9 Ce1\"\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 0.0000 0.5000 0.5000 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 Ce Ce1 1.0000 0.7497 0.6846 0.9330 1.0000\n O O3 1.0000 0.2528 0.7841 0.2401 1.0000\n O O4 1.0000 0.2289 0.5769 0.6603 1.0000\n O O5 1.0000 0.7711 0.4231 0.3397 1.0000\n O O6 1.0000 0.7472 0.2159 0.7599 1.0000\n O O7 1.0000 0.2503 0.3154 0.0670 1.0000\n O O8 1.0000 0.2185 0.1342 0.4601 1.0000\n O O9 1.0000 0.7548 0.0488 0.1542 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c031ca3a-bb46-4950-84bb-bef78603db60", "mp_id": "mp-766040", "action_prompt": "Change the atom at index 9 into Po in the cif file. The indices of atoms are started from 0.", "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 Li9PoLi6V8Si4O32\n_chemical_formula_sum \"Li15 Po1 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 Po Po1 1.0000 0.3337 0.3371 0.6625 1.0000\n Li Li10 1.0000 0.1632 0.8566 0.6573 1.0000\n Li Li11 1.0000 0.0784 0.5352 0.7190 1.0000\n Li Li12 1.0000 0.5784 0.4648 0.7810 1.0000\n Li Li13 1.0000 0.6632 0.1434 0.8427 1.0000\n Li Li14 1.0000 0.8337 0.6629 0.8375 1.0000\n Li Li15 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": "ChangeAtomAction", "problem_id": "6b7bdfae-3b95-438a-9b67-26e41f0b9636", "mp_id": "mp-766051", "action_prompt": "Change the atom at index 22 into Eu in the cif file. The indices of atoms are started from 0.", "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 Li4V4Si4O10EuO5\n_chemical_formula_sum \"Li4 V4 Si4 O15 Eu1\"\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 0.1492 0.7112 0.6179 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 Eu Eu1 1.0000 0.8398 0.2972 0.5529 1.0000\n O O11 1.0000 0.8848 0.3448 0.0192 1.0000\n O O12 1.0000 0.1913 0.0575 0.8869 1.0000\n O O13 1.0000 0.1055 0.1772 0.3259 1.0000\n O O14 1.0000 0.6991 0.1162 0.3534 1.0000\n O O15 1.0000 0.4532 0.2680 0.0483 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b9832543-c555-46e8-af01-657849de83d4", "mp_id": "mp-766137", "action_prompt": "Change the atom at index 0 into Os in the cif file. The indices of atoms are started from 0.", "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 OsLi15Mn2O10F2\n_chemical_formula_sum \"Os1 Li15 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 Os Os1 1.0000 0.3154 0.9734 0.7716 1.0000\n Li Li1 1.0000 0.3593 0.0190 0.1236 1.0000\n Li Li2 1.0000 0.6445 0.9793 0.6216 1.0000\n Li Li3 1.0000 0.6884 0.0251 0.2714 1.0000\n Li Li4 1.0000 0.3374 0.3275 0.4123 1.0000\n Li Li5 1.0000 0.3288 0.3343 0.9235 1.0000\n Li Li6 1.0000 0.7094 0.3119 0.7732 1.0000\n Li Li7 1.0000 0.6130 0.3684 0.1220 1.0000\n Li Li8 1.0000 0.3857 0.6311 0.6228 1.0000\n Li Li9 1.0000 0.0185 0.2908 0.2722 1.0000\n Li Li10 1.0000 0.2880 0.6868 0.2735 1.0000\n Li Li11 1.0000 0.9772 0.3841 0.6225 1.0000\n Li Li12 1.0000 0.6652 0.6666 0.9123 1.0000\n Li Li13 1.0000 0.6647 0.6687 0.4237 1.0000\n Li Li14 1.0000 0.0226 0.6194 0.1222 1.0000\n Li Li15 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": "ChangeAtomAction", "problem_id": "81fde9e3-20c2-4ed1-a377-2294f0eb5b29", "mp_id": "mp-766408", "action_prompt": "Change the atom at index 30 into Cl in the cif file. The indices of atoms are started from 0.", "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 Li4V2Si8O16ClO3\n_chemical_formula_sum \"Li4 V2 Si8 O19 Cl1\"\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 0.2409 0.3002 0.4257 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 Cl Cl1 1.0000 0.4256 0.3774 0.8182 1.0000\n O O17 1.0000 0.5904 0.1371 0.7395 1.0000\n O O18 1.0000 0.8562 0.5497 0.8623 1.0000\n O O19 1.0000 0.7774 0.0778 0.9909 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "56b525ba-3b7a-4c61-8143-b80c98d52938", "mp_id": "mp-766447", "action_prompt": "Change the atom at index 33 into Sm in the cif file. The indices of atoms are started from 0.", "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 Li8Cu16S9SmS2\n_chemical_formula_sum \"Li8 Cu16 S11 Sm1\"\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 0.4398 0.6628 0.2500 1.0000\n Cu Cu13 1.0000 0.9398 0.8372 0.7500 1.0000\n Cu Cu14 1.0000 0.0139 0.8593 0.2500 1.0000\n Cu Cu15 1.0000 0.3724 0.8301 0.5852 1.0000\n Cu Cu16 1.0000 0.3724 0.8301 0.9148 1.0000\n S S1 1.0000 0.7547 0.0373 0.2500 1.0000\n S S2 1.0000 0.7774 0.2512 0.5913 1.0000\n S S3 1.0000 0.7774 0.2512 0.9087 1.0000\n S S4 1.0000 0.2774 0.2488 0.0913 1.0000\n S S5 1.0000 0.2774 0.2488 0.4087 1.0000\n S S6 1.0000 0.2547 0.4627 0.7500 1.0000\n S S7 1.0000 0.7453 0.5373 0.2500 1.0000\n S S8 1.0000 0.7226 0.7512 0.5913 1.0000\n S S9 1.0000 0.7226 0.7512 0.9087 1.0000\n Sm Sm1 1.0000 0.2226 0.7488 0.0913 1.0000\n S S10 1.0000 0.2226 0.7488 0.4087 1.0000\n S S11 1.0000 0.2453 0.9627 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c68fb5f1-6150-4710-bebf-6ce3d7c8bbef", "mp_id": "mp-766539", "action_prompt": "Change the atom at index 5 into Lr in the cif file. The indices of atoms are started from 0.", "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 Li5LrLi6FeNi3P4C4O28\n_chemical_formula_sum \"Li11 Lr1 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 Lr Lr1 1.0000 0.7700 0.7247 0.3771 1.0000\n Li Li6 1.0000 0.7287 0.2766 0.6234 1.0000\n Li Li7 1.0000 0.2713 0.2766 0.6234 1.0000\n Li Li8 1.0000 0.7276 0.2765 0.1222 1.0000\n Li Li9 1.0000 0.2724 0.2765 0.1222 1.0000\n Li Li10 1.0000 0.5000 0.0969 0.8822 1.0000\n Li Li11 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 0.0000 0.0335 0.3523 1.0000\n O O1 1.0000 0.5000 0.9234 0.5244 1.0000\n O O2 1.0000 0.0000 0.8919 0.8210 1.0000\n O O3 1.0000 0.5000 0.9242 0.0244 1.0000\n O O4 1.0000 0.5000 0.8443 0.7435 1.0000\n O O5 1.0000 0.0000 0.8866 0.3209 1.0000\n O O6 1.0000 0.5000 0.8444 0.2436 1.0000\n O O7 1.0000 0.1871 0.6905 0.5893 1.0000\n O O8 1.0000 0.8129 0.6905 0.5893 1.0000\n O O9 1.0000 0.1874 0.6920 0.0858 1.0000\n O O10 1.0000 0.8126 0.6920 0.0858 1.0000\n O O11 1.0000 0.5000 0.5823 0.9148 1.0000\n O O12 1.0000 0.0000 0.5631 0.7989 1.0000\n O O13 1.0000 0.5000 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": "ChangeAtomAction", "problem_id": "b1619ff8-2d94-4758-bfb2-e806f9ee6b0a", "mp_id": "mp-768276", "action_prompt": "Change the atom at index 8 into Pb in the cif file. The indices of atoms are started from 0.", "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 InFe7PbFe9O24\n_chemical_formula_sum \"In1 Fe16 Pb1 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 Pb Pb1 1.0000 0.2514 0.7482 0.5031 1.0000\n Fe Fe8 1.0000 0.4071 0.9155 0.4916 1.0000\n Fe Fe9 1.0000 0.2946 0.1648 0.1298 1.0000\n Fe Fe10 1.0000 0.2522 0.2548 0.5071 1.0000\n Fe Fe11 1.0000 0.2522 0.7452 0.9974 1.0000\n Fe Fe12 1.0000 0.5794 0.5791 0.4948 1.0000\n Fe Fe13 1.0000 0.5794 0.0846 0.0004 1.0000\n Fe Fe14 1.0000 0.5311 0.6656 0.8655 1.0000\n Fe Fe15 1.0000 0.5761 0.0845 0.4916 1.0000\n Fe Fe16 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 0.9869 0.2507 0.7362 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": "ChangeAtomAction", "problem_id": "1b9395bb-7588-4d31-93b9-36cf381ee038", "mp_id": "mp-768373", "action_prompt": "Change the atom at index 28 into Tb in the cif file. The indices of atoms are started from 0.", "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 Ba8Y4Br16TbBr11\n_chemical_formula_sum \"Ba8 Y4 Br27 Tb1\"\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 0.4507 0.4652 0.9890 1.0000\n Br Br15 1.0000 0.9507 0.5348 0.0110 1.0000\n Br Br16 1.0000 0.4546 0.4815 0.4704 1.0000\n Tb Tb1 1.0000 0.2052 0.5205 0.0973 1.0000\n Br Br17 1.0000 0.2015 0.4297 0.3927 1.0000\n Br Br18 1.0000 0.0871 0.3772 0.7755 1.0000\n Br Br19 1.0000 0.8361 0.3838 0.2727 1.0000\n Br Br20 1.0000 0.5105 0.2278 0.7554 1.0000\n Br Br21 1.0000 0.4148 0.2088 0.2557 1.0000\n Br Br22 1.0000 0.2713 0.1073 0.6440 1.0000\n Br Br23 1.0000 0.7332 0.0898 0.6057 1.0000\n Br Br24 1.0000 0.6514 0.1159 0.1444 1.0000\n Br Br25 1.0000 0.9972 0.0419 0.4977 1.0000\n Br Br26 1.0000 0.9372 0.0589 0.0163 1.0000\n Br Br27 1.0000 0.2060 0.0377 0.1098 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d1a8dbe9-7f64-4ad5-9b74-b493f7add987", "mp_id": "mp-768854", "action_prompt": "Change the atom at index 2 into Cu in the cif file. The indices of atoms are started from 0.", "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 Li2CuLi7Mn4P4C4O28\n_chemical_formula_sum \"Li9 Cu1 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 Cu Cu1 1.0000 0.5169 0.7460 0.6134 1.0000\n Li Li3 1.0000 0.9769 0.7416 0.1302 1.0000\n Li Li4 1.0000 0.5231 0.7416 0.1302 1.0000\n Li Li5 1.0000 0.4831 0.2540 0.3866 1.0000\n Li Li6 1.0000 0.0169 0.2540 0.3866 1.0000\n Li Li7 1.0000 0.4769 0.2584 0.8698 1.0000\n Li Li8 1.0000 0.0231 0.2584 0.8698 1.0000\n Li Li9 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 0.2500 0.4147 0.1103 1.0000\n C C1 1.0000 0.2500 0.9586 0.3885 1.0000\n C C2 1.0000 0.2500 0.9592 0.8983 1.0000\n C C3 1.0000 0.7500 0.0414 0.6115 1.0000\n C C4 1.0000 0.7500 0.0408 0.1017 1.0000\n O O1 1.0000 0.2500 0.9202 0.2668 1.0000\n O O2 1.0000 0.7500 0.8985 0.5804 1.0000\n O O3 1.0000 0.2500 0.9236 0.7784 1.0000\n O O4 1.0000 0.2500 0.8406 0.4812 1.0000\n O O5 1.0000 0.7500 0.8964 0.0656 1.0000\n O O6 1.0000 0.2500 0.8439 0.9939 1.0000\n O O7 1.0000 0.9406 0.6743 0.3306 1.0000\n O O8 1.0000 0.5594 0.6743 0.3306 1.0000\n O O9 1.0000 0.9360 0.6878 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": "ChangeAtomAction", "problem_id": "2fa42e3b-c2e0-45fe-8262-08008d4e7ea5", "mp_id": "mp-768859", "action_prompt": "Change the atom at index 35 into Np in the cif file. The indices of atoms are started from 0.", "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 Li10Mn4P4C4O13NpO14\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O27 Np1\"\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 0.2500 0.9241 0.5168 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 Np Np1 1.0000 0.7500 0.5728 0.2919 1.0000\n O O14 1.0000 0.2500 0.4272 0.7081 1.0000\n O O15 1.0000 0.7500 0.4193 0.5863 1.0000\n O O16 1.0000 0.2500 0.4298 0.2070 1.0000\n O O17 1.0000 0.7500 0.4085 0.0948 1.0000\n O O18 1.0000 0.0599 0.3264 0.9207 1.0000\n O O19 1.0000 0.4401 0.3264 0.9207 1.0000\n O O20 1.0000 0.4363 0.3120 0.4144 1.0000\n O O21 1.0000 0.0637 0.3120 0.4144 1.0000\n O O22 1.0000 0.7500 0.1650 0.7599 1.0000\n O O23 1.0000 0.2500 0.1072 0.6682 1.0000\n O O24 1.0000 0.7500 0.1520 0.2672 1.0000\n O O25 1.0000 0.7500 0.0802 0.9745 1.0000\n O O26 1.0000 0.2500 0.0961 0.1852 1.0000\n O O27 1.0000 0.7500 0.0759 0.4832 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "f235c63a-8224-4bb6-bfc2-8c274a911834", "mp_id": "mp-769049", "action_prompt": "Change the atom at index 23 into He in the cif file. The indices of atoms are started from 0.", "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 Ba4La4Cl15HeCl4\n_chemical_formula_sum \"Ba4 La4 Cl19 He1\"\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 0.2230 0.2500 0.4370 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 He He1 1.0000 0.2365 0.9774 0.7926 1.0000\n Cl Cl16 1.0000 0.2365 0.5226 0.7926 1.0000\n Cl Cl17 1.0000 0.7570 0.9936 0.9140 1.0000\n Cl Cl18 1.0000 0.7570 0.5064 0.9140 1.0000\n Cl Cl19 1.0000 0.2770 0.2500 0.9370 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "11e58069-260f-4a82-89e6-9247f3d523dd", "mp_id": "mp-769346", "action_prompt": "Change the atom at index 20 into Nb in the cif file. The indices of atoms are started from 0.", "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 Y8Ge8O4NbO23\n_chemical_formula_sum \"Y8 Ge8 O27 Nb1\"\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 Nb Nb1 1.0000 0.3664 0.2113 0.8123 1.0000\n O O5 1.0000 0.9919 0.9797 0.8167 1.0000\n O O6 1.0000 0.6006 0.8688 0.7767 1.0000\n O O7 1.0000 0.3909 0.5539 0.7006 1.0000\n O O8 1.0000 0.7064 0.2132 0.6887 1.0000\n O O9 1.0000 0.9296 0.6042 0.6967 1.0000\n O O10 1.0000 0.2251 0.9190 0.6225 1.0000\n O O11 1.0000 0.0386 0.2250 0.5823 1.0000\n O O12 1.0000 0.6026 0.8365 0.5490 1.0000\n O O13 1.0000 0.7043 0.4404 0.5070 1.0000\n O O14 1.0000 0.2957 0.5596 0.4930 1.0000\n O O15 1.0000 0.3974 0.1635 0.4510 1.0000\n O O16 1.0000 0.9614 0.7750 0.4177 1.0000\n O O17 1.0000 0.7749 0.0810 0.3775 1.0000\n O O18 1.0000 0.0704 0.3958 0.3033 1.0000\n O O19 1.0000 0.2936 0.7868 0.3113 1.0000\n O O20 1.0000 0.6091 0.4461 0.2994 1.0000\n O O21 1.0000 0.3994 0.1312 0.2233 1.0000\n O O22 1.0000 0.0081 0.0203 0.1833 1.0000\n O O23 1.0000 0.6336 0.7887 0.1877 1.0000\n O O24 1.0000 0.3411 0.4922 0.1174 1.0000\n O O25 1.0000 0.7085 0.2832 0.0815 1.0000\n O O26 1.0000 0.9990 0.6637 0.0824 1.0000\n O O27 1.0000 0.2446 0.0965 0.0182 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "9cf19524-2af9-4506-97d2-c2d4537963c2", "mp_id": "mp-769383", "action_prompt": "Change the atom at index 10 into K in the cif file. The indices of atoms are started from 0.", "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 Rb2B6Te2KTeO18\n_chemical_formula_sum \"Rb2 B6 Te3 K1 O18\"\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6759 0.0000 0.7500 1.0000\n Rb Rb2 1.0000 0.3241 0.0000 0.2500 1.0000\n B B1 1.0000 0.1569 0.8009 0.9423 1.0000\n B B2 1.0000 0.8431 0.8009 0.4423 1.0000\n B B3 1.0000 0.1607 0.5000 0.7500 1.0000\n B B4 1.0000 0.8393 0.5000 0.2500 1.0000\n B B5 1.0000 0.1569 0.1991 0.5577 1.0000\n B B6 1.0000 0.8431 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 K K1 1.0000 0.2948 0.2973 0.9354 1.0000\n Te Te3 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": "ChangeAtomAction", "problem_id": "dfc5a185-97cb-4c49-949c-656ddefcb1f0", "mp_id": "mp-770406", "action_prompt": "Change the atom at index 10 into Sb in the cif file. The indices of atoms are started from 0.", "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 Sm8W2SbWO24\n_chemical_formula_sum \"Sm8 W3 Sb1 O24\"\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0238 0.3963 0.0357 1.0000\n Sm Sm2 1.0000 0.0331 0.2811 0.6296 1.0000\n Sm Sm3 1.0000 0.4669 0.7189 0.1296 1.0000\n Sm Sm4 1.0000 0.4762 0.6037 0.5357 1.0000\n Sm Sm5 1.0000 0.5238 0.1037 0.9643 1.0000\n Sm Sm6 1.0000 0.5331 0.2189 0.3704 1.0000\n Sm Sm7 1.0000 0.9669 0.7811 0.8704 1.0000\n Sm Sm8 1.0000 0.9762 0.8963 0.4643 1.0000\n W W1 1.0000 0.0419 0.0041 0.1506 1.0000\n W W2 1.0000 0.4581 0.9959 0.6506 1.0000\n Sb Sb1 1.0000 0.5419 0.4959 0.8494 1.0000\n W W3 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": "ChangeAtomAction", "problem_id": "d7d05954-3669-4497-98e8-882ba71e8464", "mp_id": "mp-770508", "action_prompt": "Change the atom at index 26 into Ce in the cif file. The indices of atoms are started from 0.", "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 Li4Ti3Mn3Fe2O14CeO\n_chemical_formula_sum \"Li4 Ti3 Mn3 Fe2 O15 Ce1\"\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 0.8320 0.1650 0.1046 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 Ce Ce1 1.0000 0.5009 0.4671 0.8367 1.0000\n O O15 1.0000 0.8230 0.6766 0.0960 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2b67594e-51e9-470d-8b32-69d9c1791634", "mp_id": "mp-770714", "action_prompt": "Change the atom at index 17 into Tl in the cif file. The indices of atoms are started from 0.", "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 Li4Al4Fe4O5TlO10\n_chemical_formula_sum \"Li4 Al4 Fe4 O15 Tl1\"\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.1012 0.6132 1.0000\n Li Li2 1.0000 0.7500 0.3988 0.1132 1.0000\n Li Li3 1.0000 0.2500 0.6012 0.8868 1.0000\n Li Li4 1.0000 0.7500 0.8988 0.3868 1.0000\n Al Al1 1.0000 0.2500 0.0109 0.1250 1.0000\n Al Al2 1.0000 0.7500 0.4891 0.6250 1.0000\n Al Al3 1.0000 0.2500 0.5109 0.3750 1.0000\n Al Al4 1.0000 0.7500 0.9891 0.8750 1.0000\n Fe Fe1 1.0000 0.7500 0.2314 0.3406 1.0000\n Fe Fe2 1.0000 0.2500 0.2686 0.8406 1.0000\n Fe Fe3 1.0000 0.7500 0.7314 0.1594 1.0000\n Fe Fe4 1.0000 0.2500 0.7686 0.6594 1.0000\n O O1 1.0000 0.2500 0.0986 0.9576 1.0000\n O O2 1.0000 0.2500 0.1303 0.4258 1.0000\n O O3 1.0000 0.7500 0.1087 0.1931 1.0000\n O O4 1.0000 0.7500 0.1434 0.7537 1.0000\n O O5 1.0000 0.2500 0.3566 0.2537 1.0000\n Tl Tl1 1.0000 0.2500 0.3913 0.6931 1.0000\n O O6 1.0000 0.7500 0.3697 0.9258 1.0000\n O O7 1.0000 0.7500 0.4014 0.4576 1.0000\n O O8 1.0000 0.2500 0.5986 0.5424 1.0000\n O O9 1.0000 0.2500 0.6303 0.0742 1.0000\n O O10 1.0000 0.7500 0.6087 0.3069 1.0000\n O O11 1.0000 0.7500 0.6434 0.7463 1.0000\n O O12 1.0000 0.2500 0.8566 0.2463 1.0000\n O O13 1.0000 0.2500 0.8913 0.8069 1.0000\n O O14 1.0000 0.7500 0.8697 0.5742 1.0000\n O O15 1.0000 0.7500 0.9014 0.0424 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3b32acea-df3b-4aea-9e26-3470a964e8af", "mp_id": "mp-770847", "action_prompt": "Change the atom at index 26 into Er in the cif file. The indices of atoms are started from 0.", "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 La8Cd8O10ErO9\n_chemical_formula_sum \"La8 Cd8 O19 Er1\"\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 0.6353 0.4265 0.8597 1.0000\n Er Er1 1.0000 0.3647 0.5735 0.1403 1.0000\n O O11 1.0000 0.3647 0.5735 0.3597 1.0000\n O O12 1.0000 0.8786 0.5723 0.2500 1.0000\n O O13 1.0000 0.3165 0.8125 0.9648 1.0000\n O O14 1.0000 0.3165 0.8125 0.5352 1.0000\n O O15 1.0000 0.8165 0.6875 0.0352 1.0000\n O O16 1.0000 0.8165 0.6875 0.4648 1.0000\n O O17 1.0000 0.3786 0.9277 0.7500 1.0000\n O O18 1.0000 0.8647 0.9265 0.6403 1.0000\n O O19 1.0000 0.8647 0.9265 0.8597 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "35097611-1394-40b0-b6b5-dd8b9cb1bf10", "mp_id": "mp-770865", "action_prompt": "Change the atom at index 2 into Md in the cif file. The indices of atoms are started from 0.", "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 Mn2MdMn9Sn4O32\n_chemical_formula_sum \"Mn11 Md1 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 Md Md1 1.0000 0.1385 0.6250 0.1115 1.0000\n Mn Mn3 1.0000 0.3615 0.3750 0.6115 1.0000\n Mn Mn4 1.0000 0.3750 0.6115 0.3615 1.0000\n Mn Mn5 1.0000 0.3885 0.8615 0.1250 1.0000\n Mn Mn6 1.0000 0.6115 0.3615 0.3750 1.0000\n Mn Mn7 1.0000 0.6250 0.1115 0.1385 1.0000\n Mn Mn8 1.0000 0.6385 0.8750 0.8885 1.0000\n Mn Mn9 1.0000 0.8615 0.1250 0.3885 1.0000\n Mn Mn10 1.0000 0.8750 0.8885 0.6385 1.0000\n Mn Mn11 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": "ChangeAtomAction", "problem_id": "6cde5444-8df2-4bd2-9c9a-f8fcd1bb3982", "mp_id": "mp-770898", "action_prompt": "Change the atom at index 5 into Sr in the cif file. The indices of atoms are started from 0.", "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 Ti3Nb2SrV2O16\n_chemical_formula_sum \"Ti3 Nb2 Sr1 V2 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 Sr Sr1 1.0000 0.6623 0.8322 0.7911 1.0000\n V V1 1.0000 0.8307 0.1738 0.2855 1.0000\n V V2 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 0.8308 0.6585 0.9016 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "34cc61be-a138-4556-949a-f501ad48757d", "mp_id": "mp-770995", "action_prompt": "Change the atom at index 1 into Pm in the cif file. The indices of atoms are started from 0.", "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 CoPmCo6Hg4O16\n_chemical_formula_sum \"Co7 Pm1 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 Pm Pm1 1.0000 0.4966 0.5000 0.7446 1.0000\n Co Co2 1.0000 0.5034 0.0000 0.2446 1.0000\n Co Co3 1.0000 0.4966 0.5000 0.2554 1.0000\n Co Co4 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.2500 1.0000\n Co Co6 1.0000 0.0000 0.2500 0.7500 1.0000\n Co Co7 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 0.6672 0.7488 0.6609 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": "ChangeAtomAction", "problem_id": "5c0d76df-f5a0-49e4-967f-0cf4c601f5c4", "mp_id": "mp-771674", "action_prompt": "Change the atom at index 12 into Sn in the cif file. The indices of atoms are started from 0.", "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 MgCr3S6O2SnO21\n_chemical_formula_sum \"Mg1 Cr3 S6 O23 Sn1\"\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 Sn Sn1 1.0000 0.7200 0.6510 0.0284 1.0000\n O O3 1.0000 0.0228 0.9546 0.3242 1.0000\n O O4 1.0000 0.2951 0.5107 0.1118 1.0000\n O O5 1.0000 0.6193 0.7658 0.3745 1.0000\n O O6 1.0000 0.9546 0.3242 0.0228 1.0000\n O O7 1.0000 0.2430 0.6163 0.3784 1.0000\n O O8 1.0000 0.8930 0.7063 0.4848 1.0000\n O O9 1.0000 0.4848 0.8930 0.7063 1.0000\n O O10 1.0000 0.6162 0.3784 0.2430 1.0000\n O O11 1.0000 0.0284 0.7200 0.6510 1.0000\n O O12 1.0000 0.9819 0.2778 0.3428 1.0000\n O O13 1.0000 0.3745 0.6193 0.7658 1.0000\n O O14 1.0000 0.5107 0.1118 0.2951 1.0000\n O O15 1.0000 0.1118 0.2951 0.5107 1.0000\n O O16 1.0000 0.7658 0.3745 0.6193 1.0000\n O O17 1.0000 0.0384 0.6705 0.9934 1.0000\n O O18 1.0000 0.3784 0.2430 0.6162 1.0000\n O O19 1.0000 0.7063 0.4848 0.8930 1.0000\n O O20 1.0000 0.9934 0.0384 0.6705 1.0000\n O O21 1.0000 0.2778 0.3428 0.9819 1.0000\n O O22 1.0000 0.6510 0.0284 0.7200 1.0000\n O O23 1.0000 0.3242 0.0228 0.9546 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "d60ca036-0ad3-47a5-97eb-0d1e40b86a6c", "mp_id": "mp-772172", "action_prompt": "Change the atom at index 24 into Md in the cif file. The indices of atoms are started from 0.", "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 Cr4P8O12MdO11\n_chemical_formula_sum \"Cr4 P8 O23 Md1\"\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 0.7276 0.2498 0.4784 1.0000\n P P6 1.0000 0.3128 0.3163 0.6937 1.0000\n P P7 1.0000 0.7502 0.2724 0.0216 1.0000\n P P8 1.0000 0.3163 0.3128 0.1937 1.0000\n O O1 1.0000 0.7957 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 Md Md1 1.0000 0.6884 0.8654 0.8292 1.0000\n O O13 1.0000 0.7011 0.4564 0.3408 1.0000\n O O14 1.0000 0.3458 0.2043 0.8483 1.0000\n O O15 1.0000 0.5023 0.2419 0.5573 1.0000\n O O16 1.0000 0.8441 0.0816 0.4098 1.0000\n O O17 1.0000 0.7581 0.4977 0.9427 1.0000\n O O18 1.0000 0.2017 0.7301 0.4097 1.0000\n O O19 1.0000 0.9184 0.1559 0.0902 1.0000\n O O20 1.0000 0.1346 0.3116 0.6708 1.0000\n O O21 1.0000 0.5436 0.2989 0.1592 1.0000\n O O22 1.0000 0.7301 0.2017 0.9097 1.0000\n O O23 1.0000 0.2043 0.3458 0.3483 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ac21cc81-a5c0-4ca8-b77d-7eaed00af022", "mp_id": "mp-772550", "action_prompt": "Change the atom at index 14 into Hf in the cif file. The indices of atoms are started from 0.", "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 Cr4O10HfO\n_chemical_formula_sum \"Cr4 O11 Hf1\"\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 0.3826 0.2036 0.7299 1.0000\n Cr Cr4 1.0000 0.2036 0.3826 0.2299 1.0000\n O O1 1.0000 0.9697 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 Hf Hf1 1.0000 0.1029 0.6042 0.1870 1.0000\n O O11 1.0000 0.0303 0.2236 0.3328 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bb7093cf-dfd8-4cf5-bb55-beff0de603e1", "mp_id": "mp-772610", "action_prompt": "Change the atom at index 29 into Se in the cif file. The indices of atoms are started from 0.", "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 Ho4Se6O19SeO4\n_chemical_formula_sum \"Ho4 Se7 O23\"\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 0.9721 0.5870 0.2894 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 Se Se7 1.0000 0.2106 0.1114 0.0422 1.0000\n O O20 1.0000 0.2326 0.6629 0.4564 1.0000\n O O21 1.0000 0.9202 0.3211 0.1225 1.0000\n O O22 1.0000 0.1262 0.2136 0.2883 1.0000\n O O23 1.0000 0.4130 0.0279 0.2106 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4f113b21-0d30-4734-a304-7f3ebe1aa992", "mp_id": "mp-772749", "action_prompt": "Change the atom at index 40 into Db in the cif file. The indices of atoms are started from 0.", "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 Ti17N6O17DbO6\n_chemical_formula_sum \"Ti17 N6 O23 Db1\"\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 0.7079 0.8325 0.1878 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 Db Db1 1.0000 0.3400 0.7530 0.3593 1.0000\n O O18 1.0000 0.2470 0.6600 0.6407 1.0000\n O O19 1.0000 0.3246 0.9244 0.1279 1.0000\n O O20 1.0000 0.0402 0.1733 0.1812 1.0000\n O O21 1.0000 0.5013 0.6236 0.8128 1.0000\n O O22 1.0000 0.3764 0.4987 0.1872 1.0000\n O O23 1.0000 0.0756 0.6754 0.8721 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "0504810f-2fbc-4bdd-80cc-437315955f6b", "mp_id": "mp-772763", "action_prompt": "Change the atom at index 9 into Cd in the cif file. The indices of atoms are started from 0.", "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 K4Sc2P2CCdO14\n_chemical_formula_sum \"K4 Sc2 P2 C1 Cd1 O14\"\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4833 0.2473 0.7662 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 Cd Cd1 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": "ChangeAtomAction", "problem_id": "a644051e-13f7-4d11-a1d8-e844dc4eebb0", "mp_id": "mp-772999", "action_prompt": "Change the atom at index 22 into Ce in the cif file. The indices of atoms are started from 0.", "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 Na4Si2Bi2B2O12CeO\n_chemical_formula_sum \"Na4 Si2 Bi2 B2 O13 Ce1\"\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9993 0.7655 0.7905 1.0000\n Na Na2 1.0000 0.5007 0.7655 0.7905 1.0000\n Na Na3 1.0000 0.4993 0.2345 0.2095 1.0000\n Na Na4 1.0000 0.0007 0.2345 0.2095 1.0000\n Si Si1 1.0000 0.7500 0.2825 0.5730 1.0000\n Si Si2 1.0000 0.2500 0.7175 0.4270 1.0000\n Bi Bi1 1.0000 0.2500 0.2201 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 Ce Ce1 1.0000 0.7500 0.9576 0.1411 1.0000\n O O13 1.0000 0.2500 0.3027 0.0693 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "41aee56c-abe7-44f3-851e-f87ff0deb08d", "mp_id": "mp-773070", "action_prompt": "Change the atom at index 33 into Re in the cif file. The indices of atoms are started from 0.", "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 K6Nb12O15ReO14\n_chemical_formula_sum \"K6 Nb12 O29 Re1\"\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 0.5284 0.5324 0.5772 1.0000\n O O10 1.0000 0.5367 0.0358 0.2115 1.0000\n O O11 1.0000 0.5994 0.0653 0.0091 1.0000\n O O12 1.0000 0.6086 0.0269 0.4340 1.0000\n O O13 1.0000 0.6710 0.5482 0.2821 1.0000\n O O14 1.0000 0.6817 0.0328 0.6415 1.0000\n O O15 1.0000 0.7482 0.0518 0.1500 1.0000\n Re Re1 1.0000 0.7377 0.5352 0.0099 1.0000\n O O16 1.0000 0.7479 0.0350 0.8430 1.0000\n O O17 1.0000 0.8197 0.0364 0.3587 1.0000\n O O18 1.0000 0.8267 0.5396 0.7064 1.0000\n O O19 1.0000 0.8928 0.0356 0.5686 1.0000\n O O20 1.0000 0.9052 0.0332 0.0021 1.0000\n O O21 1.0000 0.9626 0.0316 0.7873 1.0000\n O O22 1.0000 0.9569 0.5397 0.4237 1.0000\n O O23 1.0000 0.0431 0.5397 0.9237 1.0000\n O O24 1.0000 0.0374 0.0316 0.2873 1.0000\n O O25 1.0000 0.0948 0.0332 0.5021 1.0000\n O O26 1.0000 0.1072 0.0356 0.0686 1.0000\n O O27 1.0000 0.1733 0.5396 0.2064 1.0000\n O O28 1.0000 0.1803 0.0364 0.8587 1.0000\n O O29 1.0000 0.2521 0.0350 0.3430 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "66225f73-da15-41d3-825f-4580004c7fe8", "mp_id": "mp-774146", "action_prompt": "Change the atom at index 8 into Lu in the cif file. The indices of atoms are started from 0.", "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 W2Br4O2LuO\n_chemical_formula_sum \"W2 Br4 O3 Lu1\"\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 0.0042 0.4592 0.2826 1.0000\n O O1 1.0000 0.5073 0.9686 0.0000 1.0000\n O O2 1.0000 0.9981 0.7172 0.0000 1.0000\n Lu Lu1 1.0000 0.4927 0.4686 0.0000 1.0000\n O O3 1.0000 0.0019 0.2172 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "afe65927-4eda-40bc-85c6-e6eb06abc90f", "mp_id": "mp-774370", "action_prompt": "Change the atom at index 16 into Al in the cif file. The indices of atoms are started from 0.", "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 Li6Mn5FeB4AlBO18\n_chemical_formula_sum \"Li6 Mn5 Fe1 B5 Al1 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 0.3145 0.3145 0.3588 1.0000\n Fe Fe1 1.0000 0.8158 0.8158 0.3603 1.0000\n B B1 1.0000 0.5852 0.0815 0.6658 1.0000\n B B2 1.0000 0.0815 0.5852 0.6658 1.0000\n B B3 1.0000 0.4184 0.9162 0.3335 1.0000\n B B4 1.0000 0.9162 0.4184 0.3335 1.0000\n Al Al1 1.0000 0.9989 0.9989 0.0002 1.0000\n B B5 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": "ChangeAtomAction", "problem_id": "c7446ea8-f684-4f2f-aa35-38623f55aa78", "mp_id": "mp-774459", "action_prompt": "Change the atom at index 10 into Se in the cif file. The indices of atoms are started from 0.", "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 Li8Ti2SeTi13CuS32\n_chemical_formula_sum \"Li8 Ti15 Se1 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 Se Se1 1.0000 0.7483 0.6266 0.8747 1.0000\n Ti Ti3 1.0000 0.0021 0.4998 0.0040 1.0000\n Ti Ti4 1.0000 0.4993 0.7482 0.7474 1.0000\n Ti Ti5 1.0000 0.7444 0.1180 0.8746 1.0000\n Ti Ti6 1.0000 0.7503 0.8751 0.6249 1.0000\n Ti Ti7 1.0000 0.2496 0.3747 0.6249 1.0000\n Ti Ti8 1.0000 0.0012 0.0021 0.5011 1.0000\n Ti Ti9 1.0000 0.7517 0.6274 0.3763 1.0000\n Ti Ti10 1.0000 0.2521 0.1236 0.3761 1.0000\n Ti Ti11 1.0000 0.2485 0.8668 0.1247 1.0000\n Ti Ti12 1.0000 0.7477 0.1239 0.3762 1.0000\n Ti Ti13 1.0000 0.2483 0.3813 0.1247 1.0000\n Ti Ti14 1.0000 0.4988 0.2504 0.2489 1.0000\n Ti Ti15 1.0000 0.7551 0.3774 0.1251 1.0000\n Cu Cu1 1.0000 0.3142 0.1583 0.9733 1.0000\n S S1 1.0000 0.1180 0.8006 0.9369 1.0000\n S S2 1.0000 0.1181 0.3182 0.9365 1.0000\n S S3 1.0000 0.6228 0.8109 0.9340 1.0000\n S S4 1.0000 0.3819 0.9305 0.8121 1.0000\n S S5 1.0000 0.8637 0.9307 0.8121 1.0000\n S S6 1.0000 0.3816 0.4485 0.8121 1.0000\n S S7 1.0000 0.6360 0.3188 0.9370 1.0000\n S S8 1.0000 0.1323 0.5679 0.6867 1.0000\n S S9 1.0000 0.6194 0.5669 0.6863 1.0000\n S S10 1.0000 0.1183 0.8173 0.4371 1.0000\n S S11 1.0000 0.3769 0.6891 0.5657 1.0000\n S S12 1.0000 0.8784 0.4386 0.8167 1.0000\n S S13 1.0000 0.1230 0.0611 0.6843 1.0000\n S S14 1.0000 0.3669 0.1817 0.5631 1.0000\n S S15 1.0000 0.8815 0.6967 0.5631 1.0000\n S S16 1.0000 0.3817 0.9472 0.3131 1.0000\n S S17 1.0000 0.6186 0.0542 0.6866 1.0000\n S S18 1.0000 0.1185 0.3031 0.4370 1.0000\n S S19 1.0000 0.6334 0.8180 0.4375 1.0000\n S S20 1.0000 0.8764 0.9385 0.3157 1.0000\n S S21 1.0000 0.6239 0.3123 0.4349 1.0000\n S S22 1.0000 0.8809 0.1825 0.5634 1.0000\n S S23 1.0000 0.3810 0.4330 0.3136 1.0000\n S S24 1.0000 0.1255 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": "ChangeAtomAction", "problem_id": "10326e05-72fc-4ec0-829e-ffe3add201f6", "mp_id": "mp-774822", "action_prompt": "Change the atom at index 7 into Rf in the cif file. The indices of atoms are started from 0.", "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 Li2Mn3CoORfO6\n_chemical_formula_sum \"Li2 Mn3 Co1 O7 Rf1\"\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 Rf Rf1 1.0000 0.7403 0.7402 0.7404 1.0000\n O O2 1.0000 0.2648 0.2648 0.7071 1.0000\n O O3 1.0000 0.7071 0.2649 0.2648 1.0000\n O O4 1.0000 0.2648 0.7071 0.2648 1.0000\n O O5 1.0000 0.7352 0.2929 0.7352 1.0000\n O O6 1.0000 0.2929 0.7351 0.7352 1.0000\n O O7 1.0000 0.7352 0.7352 0.2929 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3539e3c6-9e5b-4f05-a191-49db096e1864", "mp_id": "mp-774929", "action_prompt": "Change the atom at index 28 into F in the cif file. The indices of atoms are started from 0.", "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 Na10Bi4P2C8O4FO27\n_chemical_formula_sum \"Na10 Bi4 P2 C8 O31 F1\"\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 F F1 1.0000 0.1386 0.3298 0.9621 1.0000\n O O5 1.0000 0.6948 0.0559 0.8750 1.0000\n O O6 1.0000 0.9389 0.0622 0.8741 1.0000\n O O7 1.0000 0.2846 0.8537 0.8173 1.0000\n O O8 1.0000 0.3862 0.3327 0.8177 1.0000\n O O9 1.0000 0.6673 0.6138 0.6823 1.0000\n O O10 1.0000 0.1463 0.7154 0.6827 1.0000\n O O11 1.0000 0.9378 0.0611 0.6259 1.0000\n O O12 1.0000 0.9441 0.3052 0.6250 1.0000\n O O13 1.0000 0.3333 0.2823 0.5686 1.0000\n O O14 1.0000 0.6033 0.1488 0.5655 1.0000\n O O15 1.0000 0.2870 0.5946 0.5649 1.0000\n O O16 1.0000 0.7130 0.4054 0.4351 1.0000\n O O17 1.0000 0.6667 0.7177 0.4314 1.0000\n O O18 1.0000 0.3967 0.8512 0.4345 1.0000\n O O19 1.0000 0.0559 0.6948 0.3750 1.0000\n O O20 1.0000 0.0622 0.9389 0.3741 1.0000\n O O21 1.0000 0.8537 0.2846 0.3173 1.0000\n O O22 1.0000 0.3327 0.3862 0.3177 1.0000\n O O23 1.0000 0.7154 0.1463 0.1827 1.0000\n O O24 1.0000 0.6138 0.6673 0.1823 1.0000\n O O25 1.0000 0.0611 0.9378 0.1259 1.0000\n O O26 1.0000 0.3052 0.9441 0.1250 1.0000\n O O27 1.0000 0.8614 0.6702 0.0379 1.0000\n O O28 1.0000 0.4054 0.7130 0.9351 1.0000\n O O29 1.0000 0.7177 0.6667 0.9314 1.0000\n O O30 1.0000 0.8512 0.3967 0.9345 1.0000\n O O31 1.0000 0.6702 0.8614 0.5379 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "713b245b-66cc-4ff0-b733-02ddc8c4f824", "mp_id": "mp-774940", "action_prompt": "Change the atom at index 0 into F in the cif file. The indices of atoms are started from 0.", "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 FMn2Ni2SbP6O24\n_chemical_formula_sum \"F1 Mn2 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 F F1 1.0000 0.8553 0.8553 0.8553 1.0000\n Mn Mn1 1.0000 0.6443 0.6443 0.6443 1.0000\n Mn Mn2 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 0.5942 0.4350 0.2492 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": "ChangeAtomAction", "problem_id": "4cf7f42c-3bdc-4a81-bde5-8907b5162988", "mp_id": "mp-775126", "action_prompt": "Change the atom at index 23 into Na in the cif file. The indices of atoms are started from 0.", "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 Mn12O7F4NaF12\n_chemical_formula_sum \"Mn12 O7 F16 Na1\"\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 Na Na1 1.0000 0.7473 0.6217 0.0664 1.0000\n F F5 1.0000 0.6500 0.2945 0.2449 1.0000\n F F6 1.0000 0.6888 0.3681 0.5731 1.0000\n F F7 1.0000 0.2615 0.3386 0.1038 1.0000\n F F8 1.0000 0.2316 0.6276 0.9469 1.0000\n F F9 1.0000 0.1916 0.6401 0.5984 1.0000\n F F10 1.0000 0.2143 0.6000 0.2688 1.0000\n F F11 1.0000 0.1764 0.1426 0.5705 1.0000\n F F12 1.0000 0.2975 0.1230 0.9349 1.0000\n F F13 1.0000 0.1381 0.0979 0.2478 1.0000\n F F14 1.0000 0.3032 0.8817 0.4027 1.0000\n F F15 1.0000 0.1960 0.8438 0.1006 1.0000\n F F16 1.0000 0.2967 0.8934 0.7508 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6a792fac-8777-472b-a85e-540a539ba489", "mp_id": "mp-775216", "action_prompt": "Change the atom at index 24 into Ds in the cif file. The indices of atoms are started from 0.", "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 Li4V4Te4O12DsO7\n_chemical_formula_sum \"Li4 V4 Te4 O19 Ds1\"\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 0.2500 0.3685 0.8558 1.0000\n O O1 1.0000 0.2500 0.5385 0.1382 1.0000\n O O2 1.0000 0.7500 0.2165 0.1054 1.0000\n O O3 1.0000 0.5342 0.7979 0.1569 1.0000\n O O4 1.0000 0.9658 0.7979 0.1569 1.0000\n O O5 1.0000 0.2500 0.0397 0.1521 1.0000\n O O6 1.0000 0.7500 0.5397 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 Ds Ds1 1.0000 0.5342 0.7021 0.6569 1.0000\n O O13 1.0000 0.9658 0.7021 0.6569 1.0000\n O O14 1.0000 0.2500 0.4603 0.6521 1.0000\n O O15 1.0000 0.7500 0.9603 0.8479 1.0000\n O O16 1.0000 0.0342 0.2021 0.8431 1.0000\n O O17 1.0000 0.4658 0.2021 0.8431 1.0000\n O O18 1.0000 0.2500 0.7835 0.8946 1.0000\n O O19 1.0000 0.7500 0.4615 0.8618 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "c3c98f9a-1565-4a54-8e84-9dc47e2cc0b7", "mp_id": "mp-775224", "action_prompt": "Change the atom at index 16 into Pd in the cif file. The indices of atoms are started from 0.", "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 NbV3P6O6PdO17\n_chemical_formula_sum \"Nb1 V3 P6 O23 Pd1\"\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1394 0.1394 0.1394 1.0000\n V V1 1.0000 0.8578 0.8578 0.8578 1.0000\n V V2 1.0000 0.6406 0.6406 0.6406 1.0000\n V V3 1.0000 0.3574 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 Pd Pd1 1.0000 0.0778 0.7179 0.9342 1.0000\n O O7 1.0000 0.4269 0.5670 0.7831 1.0000\n O O8 1.0000 0.7831 0.4269 0.5670 1.0000\n O O9 1.0000 0.0056 0.7783 0.6389 1.0000\n O O10 1.0000 0.0568 0.9176 0.2911 1.0000\n O O11 1.0000 0.7783 0.6389 0.0056 1.0000\n O O12 1.0000 0.2254 0.3647 0.9910 1.0000\n O O13 1.0000 0.9342 0.0778 0.7179 1.0000\n O O14 1.0000 0.9910 0.2254 0.3647 1.0000\n O O15 1.0000 0.2132 0.5720 0.4414 1.0000\n O O16 1.0000 0.5720 0.4414 0.2132 1.0000\n O O17 1.0000 0.9176 0.2911 0.0568 1.0000\n O O18 1.0000 0.6389 0.0056 0.7783 1.0000\n O O19 1.0000 0.4414 0.2132 0.5720 1.0000\n O O20 1.0000 0.2809 0.5082 0.1356 1.0000\n O O21 1.0000 0.2911 0.0568 0.9176 1.0000\n O O22 1.0000 0.1356 0.2809 0.5082 1.0000\n O O23 1.0000 0.5082 0.1356 0.2809 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "a40498e0-f48a-41d9-92c8-64ccf8fc6b37", "mp_id": "mp-775268", "action_prompt": "Change the atom at index 11 into Ta in the cif file. The indices of atoms are started from 0.", "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 Li8Mn3TaMn3FeB8O24\n_chemical_formula_sum \"Li8 Mn6 Ta1 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 0.9975 0.6768 0.9334 1.0000\n Ta Ta1 1.0000 0.9976 0.6767 0.4337 1.0000\n Mn Mn4 1.0000 0.6770 0.9973 0.1835 1.0000\n Mn Mn5 1.0000 0.3306 0.9958 0.8076 1.0000\n Mn Mn6 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": "ChangeAtomAction", "problem_id": "c4d4bdfa-4fa6-4aca-9720-883e404011c5", "mp_id": "mp-775340", "action_prompt": "Change the atom at index 36 into Es in the cif file. The indices of atoms are started from 0.", "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 Li4Cr2Si12O18EsO11\n_chemical_formula_sum \"Li4 Cr2 Si12 O29 Es1\"\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2441 0.2441 0.5000 1.0000\n Li Li2 1.0000 0.2441 0.7441 0.0000 1.0000\n Li Li3 1.0000 0.7559 0.7559 0.5000 1.0000\n Li Li4 1.0000 0.7559 0.2559 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.8785 0.6518 0.2267 1.0000\n Si Si2 1.0000 0.0749 0.8482 0.2267 1.0000\n Si Si3 1.0000 0.3899 0.5452 0.2298 1.0000\n Si Si4 1.0000 0.3899 0.1602 0.8448 1.0000\n Si Si5 1.0000 0.1846 0.9549 0.8448 1.0000\n Si Si6 1.0000 0.1846 0.3398 0.2298 1.0000\n Si Si7 1.0000 0.6101 0.8398 0.1552 1.0000\n Si Si8 1.0000 0.6101 0.4548 0.7702 1.0000\n Si Si9 1.0000 0.8154 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 Es Es1 1.0000 0.8426 0.6073 0.5919 1.0000\n O O19 1.0000 0.4846 0.2494 0.5919 1.0000\n O O20 1.0000 0.4846 0.8927 0.2353 1.0000\n O O21 1.0000 0.5260 0.6295 0.8965 1.0000\n O O22 1.0000 0.2319 0.5247 0.0426 1.0000\n O O23 1.0000 0.2319 0.1892 0.7072 1.0000\n O O24 1.0000 0.7671 0.8705 0.8965 1.0000\n O O25 1.0000 0.0180 0.3108 0.0426 1.0000\n O O26 1.0000 0.0180 0.9753 0.7072 1.0000\n O O27 1.0000 0.2615 0.9323 0.3292 1.0000\n O O28 1.0000 0.8969 0.5677 0.3292 1.0000\n O O29 1.0000 0.0494 0.7500 0.2994 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "1b7f8fb0-d272-430e-893d-410f2101ec7a", "mp_id": "mp-775989", "action_prompt": "Change the atom at index 7 into Dy in the cif file. The indices of atoms are started from 0.", "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 CrFe3Sb2PDyP4O24\n_chemical_formula_sum \"Cr1 Fe3 Sb2 P5 Dy1 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 Dy Dy1 1.0000 0.5380 0.9605 0.2503 1.0000\n P P2 1.0000 0.2503 0.5380 0.9605 1.0000\n P P3 1.0000 0.7507 0.4594 0.0415 1.0000\n P P4 1.0000 0.4594 0.0415 0.7507 1.0000\n P P5 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 0.4400 0.2335 0.5828 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": "ChangeAtomAction", "problem_id": "460b52c3-2178-44cb-a897-6f254870dfed", "mp_id": "mp-776097", "action_prompt": "Change the atom at index 27 into Nb in the cif file. The indices of atoms are started from 0.", "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 Hf12O15NbO8\n_chemical_formula_sum \"Hf12 O23 Nb1\"\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 0.2123 0.0726 0.3623 1.0000\n O O6 1.0000 0.2123 0.9274 0.8623 1.0000\n O O7 1.0000 0.2877 0.5726 0.3623 1.0000\n O O8 1.0000 0.2877 0.4274 0.8623 1.0000\n O O9 1.0000 0.2214 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 Nb Nb1 1.0000 0.7786 0.6910 0.8043 1.0000\n O O16 1.0000 0.7123 0.4274 0.6377 1.0000\n O O17 1.0000 0.7123 0.5726 0.1377 1.0000\n O O18 1.0000 0.7877 0.9274 0.6377 1.0000\n O O19 1.0000 0.7877 0.0726 0.1377 1.0000\n O O20 1.0000 0.7214 0.1910 0.8043 1.0000\n O O21 1.0000 0.7214 0.8090 0.3043 1.0000\n O O22 1.0000 0.7956 0.3702 0.9699 1.0000\n O O23 1.0000 0.7956 0.6298 0.4699 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "63053ccf-80fc-4b93-b9be-ddec06211b8d", "mp_id": "mp-776529", "action_prompt": "Change the atom at index 7 into Th in the cif file. The indices of atoms are started from 0.", "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 NaLiMn2Fe3ThP6O24\n_chemical_formula_sum \"Na1 Li1 Mn2 Fe3 Th1 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 0.3648 0.9345 0.6217 1.0000\n Fe Fe2 1.0000 0.8719 0.6300 0.9330 1.0000\n Fe Fe3 1.0000 0.1359 0.3761 0.0676 1.0000\n Th Th1 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": "ChangeAtomAction", "problem_id": "662e6908-f017-4107-98b4-22c8d490a737", "mp_id": "mp-7767", "action_prompt": "Change the atom at index 0 into Ho in the cif file. The indices of atoms are started from 0.", "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 HoRbAg2F6\n_chemical_formula_sum \"Ho1 Rb1 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 Ho Ho1 1.0000 0.0000 0.2500 0.2500 1.0000\n Rb Rb1 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 0.5000 0.7581 0.7419 1.0000\n F F3 1.0000 0.5000 0.2419 0.2581 1.0000\n F F4 1.0000 0.9839 0.7419 0.2419 1.0000\n F F5 1.0000 0.5000 0.7500 0.2500 1.0000\n F F6 1.0000 0.5000 0.2500 0.7500 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "665d9f0d-97cb-4e31-8706-63b803b78988", "mp_id": "mp-776873", "action_prompt": "Change the atom at index 5 into Ac in the cif file. The indices of atoms are started from 0.", "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 Cr5AcCr10O24\n_chemical_formula_sum \"Cr15 Ac1 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 Ac Ac1 1.0000 0.9980 0.2517 0.7903 1.0000\n Cr Cr6 1.0000 0.4980 0.5406 0.7514 1.0000\n Cr Cr7 1.0000 0.4979 0.4628 0.2514 1.0000\n Cr Cr8 1.0000 0.4201 0.2906 0.0403 1.0000\n Cr Cr9 1.0000 0.4202 0.7905 0.5403 1.0000\n Cr Cr10 1.0000 0.5759 0.7128 0.9624 1.0000\n Cr Cr11 1.0000 0.5759 0.2127 0.4624 1.0000\n Cr Cr12 1.0000 0.4980 0.9628 0.2515 1.0000\n Cr Cr13 1.0000 0.4980 0.0406 0.7514 1.0000\n Cr Cr14 1.0000 0.9980 0.7517 0.7125 1.0000\n Cr Cr15 1.0000 0.9980 0.7517 0.2125 1.0000\n O O1 1.0000 0.1827 0.5499 0.2744 1.0000\n O O2 1.0000 0.1828 0.7687 0.7745 1.0000\n O O3 1.0000 0.1827 0.0499 0.5436 1.0000\n O O4 1.0000 0.1828 0.2687 0.0436 1.0000\n O O5 1.0000 0.2671 0.9595 0.2263 1.0000\n O O6 1.0000 0.2672 0.2747 0.7262 1.0000\n O O7 1.0000 0.2671 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": "ChangeAtomAction", "problem_id": "5a2c5e2e-cad1-4cde-9e57-5c081e6ef132", "mp_id": "mp-777288", "action_prompt": "Change the atom at index 15 into Pd in the cif file. The indices of atoms are started from 0.", "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 Li5V6O4PdF19\n_chemical_formula_sum \"Li5 V6 O4 Pd1 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 0.2840 0.5496 0.3537 1.0000\n O O3 1.0000 0.7820 0.6111 0.3131 1.0000\n O O4 1.0000 0.7914 0.3036 0.9790 1.0000\n Pd Pd1 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": "ChangeAtomAction", "problem_id": "61097780-e68c-4d11-becf-80c3eb20d8dc", "mp_id": "mp-777458", "action_prompt": "Change the atom at index 30 into Og in the cif file. The indices of atoms are started from 0.", "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 Mn12O10F8OgF5\n_chemical_formula_sum \"Mn12 O10 F13 Og1\"\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 0.4523 0.0258 0.8249 1.0000\n O O1 1.0000 0.2057 0.7416 0.0840 1.0000\n O O2 1.0000 0.2091 0.7249 0.4208 1.0000\n O O3 1.0000 0.2008 0.7386 0.7561 1.0000\n O O4 1.0000 0.3213 0.2368 0.0752 1.0000\n O O5 1.0000 0.3130 0.7804 0.2534 1.0000\n O O6 1.0000 0.3689 0.8049 0.5963 1.0000\n O O7 1.0000 0.3606 0.2193 0.7310 1.0000\n O O8 1.0000 0.6218 0.3137 0.8953 1.0000\n O O9 1.0000 0.6196 0.3158 0.5644 1.0000\n O O10 1.0000 0.6023 0.3066 0.2278 1.0000\n F F1 1.0000 0.1096 0.2553 0.2587 1.0000\n F F2 1.0000 0.1348 0.2505 0.5821 1.0000\n F F3 1.0000 0.1421 0.2621 0.9123 1.0000\n F F4 1.0000 0.4056 0.8120 0.9263 1.0000\n F F5 1.0000 0.3875 0.2193 0.3987 1.0000\n F F6 1.0000 0.6759 0.7277 0.0969 1.0000\n F F7 1.0000 0.6759 0.6792 0.4317 1.0000\n F F8 1.0000 0.6705 0.6933 0.7657 1.0000\n Og Og1 1.0000 0.8779 0.1523 0.4198 1.0000\n F F9 1.0000 0.8307 0.2289 0.0648 1.0000\n F F10 1.0000 0.8822 0.1709 0.7406 1.0000\n F F11 1.0000 0.8895 0.7782 0.6071 1.0000\n F F12 1.0000 0.8999 0.7746 0.9356 1.0000\n F F13 1.0000 0.8140 0.7831 0.2673 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "67ae2cef-8be0-4c97-a137-b857a28c1999", "mp_id": "mp-777764", "action_prompt": "Change the atom at index 20 into Md in the cif file. The indices of atoms are started from 0.", "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 Li2Fe2P6H10MdH5O26\n_chemical_formula_sum \"Li2 Fe2 P6 H15 Md1 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 Md Md1 1.0000 0.1428 0.3370 0.9905 1.0000\n H H11 1.0000 0.3097 0.3057 0.6013 1.0000\n H H12 1.0000 0.0797 0.2587 0.7949 1.0000\n H H13 1.0000 0.6910 0.1362 0.8965 1.0000\n H H14 1.0000 0.1811 0.1819 0.5695 1.0000\n H H15 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": "ChangeAtomAction", "problem_id": "94534e59-05da-43e9-ad13-6e721e0bc3cf", "mp_id": "mp-778141", "action_prompt": "Change the atom at index 32 into Po in the cif file. The indices of atoms are started from 0.", "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 Sm8Pb8O16PoO11\n_chemical_formula_sum \"Sm8 Pb8 O27 Po1\"\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 0.9938 0.6820 0.4689 1.0000\n O O8 1.0000 0.7348 0.4692 0.8238 1.0000\n O O9 1.0000 0.3925 0.8442 0.4239 1.0000\n O O10 1.0000 0.4643 0.7851 0.7627 1.0000\n O O11 1.0000 0.1891 0.9985 0.5649 1.0000\n O O12 1.0000 0.8935 0.8022 0.7060 1.0000\n O O13 1.0000 0.8925 0.1558 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 Po Po1 1.0000 0.1065 0.1978 0.2940 1.0000\n O O17 1.0000 0.8109 0.0015 0.4351 1.0000\n O O18 1.0000 0.5357 0.2149 0.2373 1.0000\n O O19 1.0000 0.6075 0.1558 0.5761 1.0000\n O O20 1.0000 0.2652 0.5308 0.1762 1.0000\n O O21 1.0000 0.0062 0.3180 0.5311 1.0000\n O O22 1.0000 0.3841 0.3931 0.4325 1.0000\n O O23 1.0000 0.3935 0.1978 0.7940 1.0000\n O O24 1.0000 0.9643 0.2149 0.7373 1.0000\n O O25 1.0000 0.8841 0.6069 0.0675 1.0000\n O O26 1.0000 0.7652 0.4692 0.3238 1.0000\n O O27 1.0000 0.3109 0.9985 0.0649 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "58c23394-fa68-40da-bac7-59a3d0a48d92", "mp_id": "mp-778158", "action_prompt": "Change the atom at index 7 into Mo in the cif file. The indices of atoms are started from 0.", "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 Li7MoMn3Fe5B8O24\n_chemical_formula_sum \"Li7 Mo1 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 Mo Mo1 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 0.9327 0.2579 0.7070 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": "ChangeAtomAction", "problem_id": "e101ef6c-3dc3-4994-8612-09f68ae40110", "mp_id": "mp-778252", "action_prompt": "Change the atom at index 26 into Eu in the cif file. The indices of atoms are started from 0.", "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 V20O6EuO41\n_chemical_formula_sum \"V20 O47 Eu1\"\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 Eu Eu1 1.0000 0.5563 0.1767 0.9810 1.0000\n O O7 1.0000 0.0020 0.9111 0.2488 1.0000\n O O8 1.0000 0.7090 0.9838 0.1667 1.0000\n O O9 1.0000 0.8492 0.7301 0.4305 1.0000\n O O10 1.0000 0.5169 0.4543 0.7602 1.0000\n O O11 1.0000 0.0169 0.5457 0.7398 1.0000\n O O12 1.0000 0.9382 0.1794 0.0345 1.0000\n O O13 1.0000 0.4382 0.8206 0.4655 1.0000\n O O14 1.0000 0.3492 0.2699 0.0695 1.0000\n O O15 1.0000 0.2090 0.0162 0.3333 1.0000\n O O16 1.0000 0.0563 0.8233 0.5190 1.0000\n O O17 1.0000 0.5020 0.0889 0.2512 1.0000\n O O18 1.0000 0.3067 0.7122 0.6508 1.0000\n O O19 1.0000 0.1198 0.4553 0.9240 1.0000\n O O20 1.0000 0.8396 0.5242 0.8942 1.0000\n O O21 1.0000 0.5917 0.8006 0.6155 1.0000\n O O22 1.0000 0.9192 0.0888 0.3361 1.0000\n O O23 1.0000 0.6435 0.3499 0.0661 1.0000\n O O24 1.0000 0.3565 0.6501 0.9339 1.0000\n O O25 1.0000 0.0808 0.9112 0.6639 1.0000\n O O26 1.0000 0.4083 0.1994 0.3845 1.0000\n O O27 1.0000 0.1604 0.4758 0.1058 1.0000\n O O28 1.0000 0.8802 0.5447 0.0760 1.0000\n O O29 1.0000 0.6933 0.2878 0.3492 1.0000\n O O30 1.0000 0.4980 0.9111 0.7488 1.0000\n O O31 1.0000 0.9437 0.1767 0.4810 1.0000\n O O32 1.0000 0.7910 0.9838 0.6667 1.0000\n O O33 1.0000 0.6508 0.7301 0.9305 1.0000\n O O34 1.0000 0.5618 0.1794 0.5345 1.0000\n O O35 1.0000 0.0618 0.8206 0.9655 1.0000\n O O36 1.0000 0.9831 0.4543 0.2602 1.0000\n O O37 1.0000 0.4831 0.5457 0.2398 1.0000\n O O38 1.0000 0.1508 0.2699 0.5695 1.0000\n O O39 1.0000 0.2910 0.0162 0.8333 1.0000\n O O40 1.0000 0.9980 0.0889 0.7512 1.0000\n O O41 1.0000 0.4437 0.8233 0.0190 1.0000\n O O42 1.0000 0.1933 0.7122 0.1508 1.0000\n O O43 1.0000 0.3802 0.4553 0.4240 1.0000\n O O44 1.0000 0.5808 0.0888 0.8361 1.0000\n O O45 1.0000 0.6604 0.5242 0.3942 1.0000\n O O46 1.0000 0.9083 0.8006 0.1155 1.0000\n O O47 1.0000 0.8565 0.3499 0.5661 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "6e51352e-c138-4bfa-8f26-6c5f3f76f0d9", "mp_id": "mp-778260", "action_prompt": "Change the atom at index 10 into He in the cif file. The indices of atoms are started from 0.", "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 Li6Mn4HeFeB6O18\n_chemical_formula_sum \"Li6 Mn4 He1 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 0.7496 0.3012 0.7161 1.0000\n Li Li5 1.0000 0.7496 0.7154 0.9835 1.0000\n Li Li6 1.0000 0.2504 0.7154 0.9835 1.0000\n Mn Mn1 1.0000 0.0000 0.3595 0.0120 1.0000\n Mn Mn2 1.0000 0.5000 0.3606 0.0119 1.0000\n Mn Mn3 1.0000 0.0000 0.0119 0.6288 1.0000\n Mn Mn4 1.0000 0.5000 0.0121 0.6276 1.0000\n He He1 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": "ChangeAtomAction", "problem_id": "4827ffb0-fa2a-400c-a872-c039ea510609", "mp_id": "mp-779095", "action_prompt": "Change the atom at index 10 into Cr in the cif file. The indices of atoms are started from 0.", "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 Mn6O2F2CrF7\n_chemical_formula_sum \"Mn6 O2 F9 Cr1\"\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 Cr Cr1 1.0000 0.7589 0.7723 0.5394 1.0000\n F F3 1.0000 0.1075 0.0937 0.1994 1.0000\n F F4 1.0000 0.4328 0.4338 0.8660 1.0000\n F F5 1.0000 0.5672 0.5662 0.1340 1.0000\n F F6 1.0000 0.8925 0.9063 0.8006 1.0000\n F F7 1.0000 0.2411 0.2277 0.4606 1.0000\n F F8 1.0000 0.3014 0.6815 0.5079 1.0000\n F F9 1.0000 0.9416 0.3808 0.8382 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "949bd434-409e-4f97-8673-1155d7f21fc8", "mp_id": "mp-779789", "action_prompt": "Change the atom at index 6 into Rg in the cif file. The indices of atoms are started from 0.", "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 Li6RgLiMn6Fe2B8O24\n_chemical_formula_sum \"Li7 Rg1 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 Rg Rg1 1.0000 0.8488 0.5631 0.8914 1.0000\n Li Li7 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 0.8327 0.4756 0.7105 1.0000\n Mn Mn5 1.0000 0.6657 0.7734 0.5399 1.0000\n Mn Mn6 1.0000 0.3326 0.7244 0.9603 1.0000\n Fe Fe1 1.0000 0.3389 0.2256 0.4603 1.0000\n Fe Fe2 1.0000 0.8292 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": "ChangeAtomAction", "problem_id": "3286493a-0dc7-4dd2-a2a6-469d947a5587", "mp_id": "mp-780121", "action_prompt": "Change the atom at index 15 into Db in the cif file. The indices of atoms are started from 0.", "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 Fe8O7DbO2F6\n_chemical_formula_sum \"Fe8 O9 Db1 F6\"\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.7448 0.2552 0.0000 1.0000\n Fe Fe3 1.0000 0.2552 0.7448 0.0000 1.0000\n Fe Fe4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe5 1.0000 0.6343 0.6343 0.5285 1.0000\n Fe Fe6 1.0000 0.3657 0.3657 0.4715 1.0000\n Fe Fe7 1.0000 0.1274 0.1274 0.5658 1.0000\n Fe Fe8 1.0000 0.8726 0.8726 0.4342 1.0000\n O O1 1.0000 0.0745 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 Db Db1 1.0000 0.2958 0.2958 0.8027 1.0000\n O O8 1.0000 0.4268 0.9255 0.7158 1.0000\n O O9 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": "ChangeAtomAction", "problem_id": "2382bd6d-571d-4dfe-9540-fb58a6a2089d", "mp_id": "mp-780175", "action_prompt": "Change the atom at index 8 into Tc in the cif file. The indices of atoms are started from 0.", "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 Li8TcFe5P8H4O32\n_chemical_formula_sum \"Li8 Tc1 Fe5 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 Tc Tc1 1.0000 0.6326 0.3937 0.3760 1.0000\n Fe Fe1 1.0000 0.1326 0.1063 0.6240 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe3 1.0000 0.8674 0.8937 0.3760 1.0000\n Fe Fe4 1.0000 0.3674 0.6063 0.6240 1.0000\n Fe Fe5 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": "ChangeAtomAction", "problem_id": "79811b4f-c233-4f96-8535-4e308938fa55", "mp_id": "mp-780392", "action_prompt": "Change the atom at index 25 into Er in the cif file. The indices of atoms are started from 0.", "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 Li10Cu2P4O9ErO6\n_chemical_formula_sum \"Li10 Cu2 P4 O15 Er1\"\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 0.6875 0.7052 0.8021 1.0000\n O O8 1.0000 0.6823 0.7033 0.3076 1.0000\n O O9 1.0000 0.8270 0.5096 0.0965 1.0000\n Er Er1 1.0000 0.1038 0.5010 0.3032 1.0000\n O O10 1.0000 0.8226 0.5038 0.5912 1.0000\n O O11 1.0000 0.1015 0.4999 0.7999 1.0000\n O O12 1.0000 0.6841 0.3008 0.3061 1.0000\n O O13 1.0000 0.6867 0.2925 0.7937 1.0000\n O O14 1.0000 0.3134 0.2067 0.5551 1.0000\n O O15 1.0000 0.2951 0.2070 0.0554 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bdda8646-c9d5-4bf0-96d2-e2e7e7e24c16", "mp_id": "mp-780797", "action_prompt": "Change the atom at index 3 into Ga in the cif file. The indices of atoms are started from 0.", "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 Fe3GaFe6O11F9\n_chemical_formula_sum \"Fe9 Ga1 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 Ga Ga1 1.0000 0.9989 0.9583 0.4006 1.0000\n Fe Fe4 1.0000 0.9943 0.9534 0.1974 1.0000\n Fe Fe5 1.0000 0.5025 0.4803 0.9042 1.0000\n Fe Fe6 1.0000 0.4959 0.5232 0.5044 1.0000\n Fe Fe7 1.0000 0.4834 0.5218 0.6893 1.0000\n Fe Fe8 1.0000 0.5043 0.5402 0.3017 1.0000\n Fe Fe9 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 0.7999 0.2025 0.7046 1.0000\n F F8 1.0000 0.8001 0.2020 0.1002 1.0000\n F F9 1.0000 0.7909 0.1939 0.3000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "52ab4ef3-a81b-44e6-9b39-a8b75cab01e6", "mp_id": "mp-782009", "action_prompt": "Change the atom at index 13 into Pu in the cif file. The indices of atoms are started from 0.", "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 Ca13PuCa4La10Br66\n_chemical_formula_sum \"Ca17 Pu1 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 Pu Pu1 1.0000 0.7635 0.8545 0.6178 1.0000\n Ca Ca14 1.0000 0.1327 0.7378 0.6657 1.0000\n Ca Ca15 1.0000 0.5206 0.9818 0.8060 1.0000\n Ca Ca16 1.0000 0.6824 0.9188 0.0289 1.0000\n Ca Ca17 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 0.4104 0.4276 0.1790 1.0000\n Br Br40 1.0000 0.2446 0.5396 0.5848 1.0000\n Br Br41 1.0000 0.9085 0.6396 0.1737 1.0000\n Br Br42 1.0000 0.2892 0.4952 0.3150 1.0000\n Br Br43 1.0000 0.7669 0.6498 0.3022 1.0000\n Br Br44 1.0000 0.9597 0.8670 0.7241 1.0000\n Br Br45 1.0000 0.3393 0.6788 0.7664 1.0000\n Br Br46 1.0000 0.6586 0.8067 0.7348 1.0000\n Br Br47 1.0000 0.0276 0.6338 0.7798 1.0000\n Br Br48 1.0000 0.6045 0.6920 0.4149 1.0000\n Br Br49 1.0000 0.7468 0.9530 0.9062 1.0000\n Br Br50 1.0000 0.0403 0.5574 0.3739 1.0000\n Br Br51 1.0000 0.4417 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": "ChangeAtomAction", "problem_id": "13028718-e6cf-4851-ab6e-1185ad45ee52", "mp_id": "mp-7926", "action_prompt": "Change the atom at index 0 into Cu in the cif file. The indices of atoms are started from 0.", "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 CuTa3Se8\n_chemical_formula_sum \"Cu1 Ta3 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 Cu Cu1 1.0000 0.6667 0.3333 0.3733 1.0000\n Ta Ta1 1.0000 0.3333 0.6667 0.8733 1.0000\n Ta Ta2 1.0000 0.6667 0.3333 0.1221 1.0000\n Ta Ta3 1.0000 0.3333 0.6667 0.6221 1.0000\n Se Se1 1.0000 0.6667 0.3333 0.9352 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.4352 1.0000\n Se Se3 1.0000 0.6667 0.3333 0.8114 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.3114 1.0000\n Se Se5 1.0000 0.0000 0.0000 0.0602 1.0000\n Se Se6 1.0000 0.0000 0.0000 0.5602 1.0000\n Se Se7 1.0000 0.0000 0.0000 0.1838 1.0000\n Se Se8 1.0000 0.0000 0.0000 0.6838 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "23678c7e-e736-4db6-8556-c6ba748a9d2d", "mp_id": "mp-803628", "action_prompt": "Change the atom at index 13 into Ac in the cif file. The indices of atoms are started from 0.", "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 Li8Ti2Co3AcCo2O16\n_chemical_formula_sum \"Li8 Ti2 Co5 Ac1 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 Ac Ac1 1.0000 0.2473 0.2511 0.7487 1.0000\n Co Co4 1.0000 0.7527 0.7489 0.2513 1.0000\n Co Co5 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 0.0068 0.9950 0.2372 1.0000\n O O16 1.0000 0.5032 0.4958 0.7369 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b0f375bd-fee1-41db-94d8-86483ea18526", "mp_id": "mp-8058", "action_prompt": "Change the atom at index 1 into Sm in the cif file. The indices of atoms are started from 0.", "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 YSmAs2O8\n_chemical_formula_sum \"Y1 Sm1 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 Sm Sm1 1.0000 0.6250 0.3750 0.2500 1.0000\n As As1 1.0000 0.8750 0.1250 0.7500 1.0000\n As As2 1.0000 0.1250 0.8750 0.2500 1.0000\n O O1 1.0000 0.3000 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": "ChangeAtomAction", "problem_id": "f712f120-f435-46a5-8245-4d6321266932", "mp_id": "mp-807001", "action_prompt": "Change the atom at index 27 into Co in the cif file. The indices of atoms are started from 0.", "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 Li4Fe8F15CoF4\n_chemical_formula_sum \"Li4 Fe8 F19 Co1\"\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 0.4168 0.6601 0.6063 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 Co Co1 1.0000 0.9667 0.4469 0.7672 1.0000\n F F16 1.0000 0.1727 0.6740 0.6153 1.0000\n F F17 1.0000 0.4281 0.9533 0.7811 1.0000\n F F18 1.0000 0.1332 0.1309 0.6082 1.0000\n F F19 1.0000 0.4232 0.4407 0.7777 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "da573ad4-7cdb-460b-809e-e67e995d8c00", "mp_id": "mp-818638", "action_prompt": "Change the atom at index 28 into Ce in the cif file. The indices of atoms are started from 0.", "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 Nd2Fe2C12N12CeO9\n_chemical_formula_sum \"Nd2 Fe2 C12 N12 Ce1 O9\"\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.3224 0.3541 1.0000\n Nd Nd2 1.0000 0.7500 0.6776 0.6459 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.4183 0.7567 0.1162 1.0000\n C C2 1.0000 0.4184 0.1257 0.1174 1.0000\n C C3 1.0000 0.4195 0.1175 0.7664 1.0000\n C C4 1.0000 0.9183 0.2433 0.8838 1.0000\n C C5 1.0000 0.9184 0.8743 0.8826 1.0000\n C C6 1.0000 0.9195 0.8825 0.2336 1.0000\n C C7 1.0000 0.5817 0.2433 0.8838 1.0000\n C C8 1.0000 0.5816 0.8743 0.8826 1.0000\n C C9 1.0000 0.5805 0.8825 0.2336 1.0000\n C C10 1.0000 0.0817 0.7567 0.1162 1.0000\n C C11 1.0000 0.0816 0.1257 0.1174 1.0000\n C C12 1.0000 0.0805 0.1175 0.7664 1.0000\n N N1 1.0000 0.3672 0.6119 0.1895 1.0000\n N N2 1.0000 0.3675 0.1962 0.1916 1.0000\n N N3 1.0000 0.3711 0.1876 0.6268 1.0000\n N N4 1.0000 0.8672 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 Ce Ce1 1.0000 0.2500 0.5803 0.8366 1.0000\n O O1 1.0000 0.2500 0.8907 0.5136 1.0000\n O O2 1.0000 0.2500 0.6015 0.5106 1.0000\n O O3 1.0000 0.7500 0.4197 0.1634 1.0000\n O O4 1.0000 0.7500 0.1093 0.4864 1.0000\n O O5 1.0000 0.7500 0.3985 0.4894 1.0000\n O O6 1.0000 0.3328 0.6338 0.7304 1.0000\n O O7 1.0000 0.8328 0.3662 0.2696 1.0000\n O O8 1.0000 0.6672 0.3662 0.2696 1.0000\n O O9 1.0000 0.1672 0.6338 0.7304 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "92865090-9cf2-42aa-bc3c-3d4ea51538b3", "mp_id": "mp-850260", "action_prompt": "Change the atom at index 20 into Ne in the cif file. The indices of atoms are started from 0.", "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 Li8MnFe7B4NeB3O24\n_chemical_formula_sum \"Li8 Mn1 Fe7 B7 Ne1 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 0.3377 0.2222 0.4599 1.0000\n Fe Fe3 1.0000 0.1640 0.5228 0.2927 1.0000\n Fe Fe4 1.0000 0.8211 0.4747 0.7103 1.0000\n Fe Fe5 1.0000 0.6735 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 Ne Ne1 1.0000 0.8275 0.7869 0.0466 1.0000\n B B5 1.0000 0.3296 0.5350 0.7967 1.0000\n B B6 1.0000 0.1735 0.7128 0.4535 1.0000\n B B7 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": "ChangeAtomAction", "problem_id": "4e53b5e0-6e08-41f8-9265-0bc5d19f30b9", "mp_id": "mp-850784", "action_prompt": "Change the atom at index 1 into Cs in the cif file. The indices of atoms are started from 0.", "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 LiCsLi2Mn6B6O18\n_chemical_formula_sum \"Li3 Cs1 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 Cs Cs1 1.0000 0.4750 0.7766 0.4609 1.0000\n Li Li2 1.0000 0.5250 0.2234 0.5391 1.0000\n Li Li3 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 0.5743 0.9521 0.6905 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": "ChangeAtomAction", "problem_id": "7c5d6c27-9190-42dd-8629-8bdec5b8e813", "mp_id": "mp-850942", "action_prompt": "Change the atom at index 13 into Th in the cif file. The indices of atoms are started from 0.", "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 Mn12OThO5F17\n_chemical_formula_sum \"Mn12 O6 Th1 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 Th Th1 1.0000 0.7762 0.1113 0.7959 1.0000\n O O2 1.0000 0.7177 0.3929 0.3089 1.0000\n O O3 1.0000 0.7073 0.3953 0.6427 1.0000\n O O4 1.0000 0.2750 0.6091 0.0366 1.0000\n O O5 1.0000 0.2865 0.6095 0.3573 1.0000\n O O6 1.0000 0.2664 0.6096 0.6966 1.0000\n F F1 1.0000 0.7633 0.8903 0.3072 1.0000\n F F2 1.0000 0.7769 0.8902 0.6378 1.0000\n F F3 1.0000 0.7866 0.8866 0.9744 1.0000\n F F4 1.0000 0.7570 0.1216 0.4684 1.0000\n F F5 1.0000 0.7350 0.6184 0.1500 1.0000\n F F6 1.0000 0.7232 0.6204 0.4880 1.0000\n F F7 1.0000 0.7504 0.6184 0.8159 1.0000\n F F8 1.0000 0.7314 0.3820 0.9805 1.0000\n F F9 1.0000 0.2731 0.3720 0.1905 1.0000\n F F10 1.0000 0.2670 0.3837 0.5144 1.0000\n F F11 1.0000 0.3008 0.3792 0.8566 1.0000\n F F12 1.0000 0.2350 0.8749 0.1962 1.0000\n F F13 1.0000 0.2379 0.8810 0.5317 1.0000\n F F14 1.0000 0.2137 0.1096 0.3562 1.0000\n F F15 1.0000 0.2410 0.1045 0.0187 1.0000\n F F16 1.0000 0.2281 0.8813 0.8529 1.0000\n F F17 1.0000 0.2374 0.1030 0.6904 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2d24d32d-7ed3-4799-898f-257323f55b75", "mp_id": "mp-861324", "action_prompt": "Change the atom at index 30 into Og in the cif file. The indices of atoms are started from 0.", "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 Ga8Fe8O14OgO9\n_chemical_formula_sum \"Ga8 Fe8 O23 Og1\"\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 0.6938 0.1856 0.1610 1.0000\n Ga Ga4 1.0000 0.6940 0.6849 0.3384 1.0000\n Ga Ga5 1.0000 0.0011 0.3237 0.3465 1.0000\n Ga Ga6 1.0000 0.5008 0.6747 0.6518 1.0000\n Ga Ga7 1.0000 0.1937 0.3131 0.6606 1.0000\n Ga Ga8 1.0000 0.4997 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 Og Og1 1.0000 0.3036 0.6523 0.6587 1.0000\n O O15 1.0000 0.8280 0.3470 0.6700 1.0000\n O O16 1.0000 0.5599 0.0142 0.6693 1.0000\n O O17 1.0000 0.0745 0.9793 0.6743 1.0000\n O O18 1.0000 0.0759 0.4745 0.8222 1.0000\n O O19 1.0000 0.5601 0.5150 0.8303 1.0000\n O O20 1.0000 0.8301 0.8455 0.8316 1.0000\n O O21 1.0000 0.3023 0.1568 0.8416 1.0000\n O O22 1.0000 0.0691 0.0236 0.9924 1.0000\n O O23 1.0000 0.7973 0.3443 0.0022 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bc6bc5dd-e085-4a28-9e4d-b8661f90cea6", "mp_id": "mp-861689", "action_prompt": "Change the atom at index 2 into Nd in the cif file. The indices of atoms are started from 0.", "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 Li2NdLi12Cr15SiO32\n_chemical_formula_sum \"Li14 Nd1 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 Nd Nd1 1.0000 0.8758 0.1285 0.5158 1.0000\n Li Li3 1.0000 0.6249 0.6230 0.2513 1.0000\n Li Li4 1.0000 0.6228 0.1250 0.2562 1.0000\n Li Li5 1.0000 0.6239 0.3775 0.9836 1.0000\n Li Li6 1.0000 0.6257 0.8731 5e-05 1.0000\n Li Li7 1.0000 0.3731 0.1250 0.5034 1.0000\n Li Li8 1.0000 0.3740 0.6247 0.5020 1.0000\n Li Li9 1.0000 0.3748 0.8738 0.7497 1.0000\n Li Li10 1.0000 0.3749 0.3766 0.7450 1.0000\n Li Li11 1.0000 0.1230 0.8745 0.9961 1.0000\n Li Li12 1.0000 0.1244 0.3763 0.9867 1.0000\n Li Li13 1.0000 0.1256 0.1252 0.2332 1.0000\n Li Li14 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 0.8748 0.3707 0.4711 1.0000\n O O2 1.0000 0.8752 0.1194 0.7999 1.0000\n O O3 1.0000 0.8725 0.1232 0.1991 1.0000\n O O4 1.0000 0.8737 0.3582 0.0191 1.0000\n O O5 1.0000 0.8742 0.8841 0.0167 1.0000\n O O6 1.0000 0.8746 0.6233 0.2233 1.0000\n O O7 1.0000 0.8747 0.6345 0.7724 1.0000\n O O8 1.0000 0.8746 0.8797 0.4728 1.0000\n O O9 1.0000 0.6250 0.3729 0.2731 1.0000\n O O10 1.0000 0.6406 0.1261 0.9822 1.0000\n O O11 1.0000 0.6277 0.1248 0.5247 1.0000\n O O12 1.0000 0.6142 0.3744 0.7287 1.0000\n O O13 1.0000 0.6265 0.8764 0.7291 1.0000\n O O14 1.0000 0.6268 0.6249 0.5214 1.0000\n O O15 1.0000 0.6255 0.6238 0.9781 1.0000\n O O16 1.0000 0.6250 0.8753 0.2714 1.0000\n O O17 1.0000 0.3753 0.1228 0.7762 1.0000\n O O18 1.0000 0.3746 0.3739 0.4777 1.0000\n O O19 1.0000 0.3752 0.3734 0.0213 1.0000\n O O20 1.0000 0.3757 0.1245 0.2277 1.0000\n O O21 1.0000 0.3743 0.6248 0.2274 1.0000\n O O22 1.0000 0.3750 0.8763 0.0218 1.0000\n O O23 1.0000 0.3745 0.8758 0.4788 1.0000\n O O24 1.0000 0.3747 0.6275 0.7718 1.0000\n O O25 1.0000 0.1092 0.1263 0.9858 1.0000\n O O26 1.0000 0.1240 0.3715 0.2719 1.0000\n O O27 1.0000 0.1356 0.3744 0.7288 1.0000\n O O28 1.0000 0.1217 0.1248 0.5285 1.0000\n O O29 1.0000 0.1226 0.6249 0.5212 1.0000\n O O30 1.0000 0.1235 0.8762 0.7304 1.0000\n O O31 1.0000 0.1240 0.8770 0.2712 1.0000\n O O32 1.0000 0.1235 0.6233 0.9785 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3b3f689e-f86c-41e1-8d0f-b280544197d5", "mp_id": "mp-863022", "action_prompt": "Change the atom at index 2 into Ts in the cif file. The indices of atoms are started from 0.", "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 Rb2TsTaGe2S10\n_chemical_formula_sum \"Rb2 Ts1 Ta1 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 Ts Ts1 1.0000 0.2393 0.0306 0.0058 1.0000\n Ta Ta1 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": "ChangeAtomAction", "problem_id": "55e5820f-6c11-40d9-9a23-a6b3240f1a62", "mp_id": "mp-863365", "action_prompt": "Change the atom at index 32 into Ir in the cif file. The indices of atoms are started from 0.", "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 Li4Sn2P8O18IrO5\n_chemical_formula_sum \"Li4 Sn2 P8 O23 Ir1\"\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4863 0.7986 0.8178 1.0000\n Li Li2 1.0000 0.7986 0.4863 0.3178 1.0000\n Li Li3 1.0000 0.2014 0.5137 0.6822 1.0000\n Li Li4 1.0000 0.5137 0.2014 0.1822 1.0000\n Sn Sn1 1.0000 0.8691 0.1309 0.7500 1.0000\n Sn Sn2 1.0000 0.1309 0.8691 0.2500 1.0000\n P P1 1.0000 0.9263 0.7732 0.6776 1.0000\n P P2 1.0000 0.7732 0.9263 0.1776 1.0000\n P P3 1.0000 0.7821 0.4545 0.8838 1.0000\n P P4 1.0000 0.4545 0.7821 0.3838 1.0000\n P P5 1.0000 0.5455 0.2179 0.6162 1.0000\n P P6 1.0000 0.2179 0.5455 0.1162 1.0000\n P P7 1.0000 0.2268 0.0737 0.8224 1.0000\n P P8 1.0000 0.0737 0.2268 0.3224 1.0000\n O O1 1.0000 0.8416 0.8777 0.6593 1.0000\n O O2 1.0000 0.8777 0.8416 0.1593 1.0000\n O O3 1.0000 0.9342 0.6794 0.5148 1.0000\n O O4 1.0000 0.6794 0.9342 0.0148 1.0000\n O O5 1.0000 0.8389 0.6492 0.8497 1.0000\n O O6 1.0000 0.6492 0.8389 0.3497 1.0000\n O O7 1.0000 0.9197 0.4200 0.8215 1.0000\n O O8 1.0000 0.4200 0.9197 0.3215 1.0000\n O O9 1.0000 0.4089 0.7106 0.5737 1.0000\n O O10 1.0000 0.1162 0.8838 0.7500 1.0000\n O O11 1.0000 0.6260 0.3740 0.7500 1.0000\n O O12 1.0000 0.7106 0.4089 0.0737 1.0000\n O O13 1.0000 0.2894 0.5911 0.9263 1.0000\n O O14 1.0000 0.3740 0.6260 0.2500 1.0000\n O O15 1.0000 0.8838 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 Ir Ir1 1.0000 0.3508 0.1611 0.6503 1.0000\n O O19 1.0000 0.1611 0.3508 0.1504 1.0000\n O O20 1.0000 0.3206 0.0658 0.9852 1.0000\n O O21 1.0000 0.0658 0.3206 0.4852 1.0000\n O O22 1.0000 0.1223 0.1584 0.8407 1.0000\n O O23 1.0000 0.1584 0.1223 0.3407 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "25d0f8a1-1ead-476f-8a1d-88bc0bf5d97f", "mp_id": "mp-863428", "action_prompt": "Change the atom at index 8 into Yb in the cif file. The indices of atoms are started from 0.", "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 Li8YbLi3Fe6Si12O36\n_chemical_formula_sum \"Li11 Yb1 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 Yb Yb1 1.0000 0.3351 0.7066 0.7957 1.0000\n Li Li9 1.0000 0.0400 0.3255 0.1795 1.0000\n Li Li10 1.0000 0.0705 0.7951 0.2100 1.0000\n Li Li11 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 0.4860 0.4860 0.0140 1.0000\n Si Si3 1.0000 0.5622 0.9550 0.0536 1.0000\n Si Si4 1.0000 0.2858 0.5797 0.4310 1.0000\n Si Si5 1.0000 0.8190 0.5465 0.9642 1.0000\n Si Si6 1.0000 0.1964 0.8208 0.6878 1.0000\n Si Si7 1.0000 0.9137 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": "ChangeAtomAction", "problem_id": "176f31d1-40a7-4903-bc0f-2359fad5ce5f", "mp_id": "mp-863754", "action_prompt": "Change the atom at index 1 into Ti in the cif file. The indices of atoms are started from 0.", "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 KTiY2Si2S8\n_chemical_formula_sum \"K1 Ti1 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 Ti Ti1 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 0.7265 0.9765 0.2983 1.0000\n S S4 1.0000 0.9088 0.4203 0.4326 1.0000\n S S5 1.0000 0.4088 0.5797 0.5674 1.0000\n S S6 1.0000 0.2265 0.0235 0.7017 1.0000\n S S7 1.0000 0.7300 0.9800 0.7220 1.0000\n S S8 1.0000 0.9630 0.4164 0.8312 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "2bfc6710-fb10-4745-8189-1d33ee66910e", "mp_id": "mp-865205", "action_prompt": "Change the atom at index 4 into Pr in the cif file. The indices of atoms are started from 0.", "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 Dy4PrNi13\n_chemical_formula_sum \"Dy4 Pr1 Ni13\"\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 Pr Pr1 1.0000 0.5000 1.0000 1.0000 1.0000\n Ni Ni1 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 1.0000 1.0000\n Ni Ni3 1.0000 0.6099 0.3901 0.1644 1.0000\n Ni Ni4 1.0000 0.2771 0.7229 0.1650 1.0000\n Ni Ni5 1.0000 0.3900 0.1085 0.3278 1.0000\n Ni Ni6 1.0000 0.3899 0.6100 0.3277 1.0000\n Ni Ni7 1.0000 0.8915 0.6100 0.3278 1.0000\n Ni Ni8 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni9 1.0000 0.1085 0.3900 0.6722 1.0000\n Ni Ni10 1.0000 0.6100 0.3900 0.6722 1.0000\n Ni Ni11 1.0000 0.6100 0.8915 0.6722 1.0000\n Ni Ni12 1.0000 0.7229 0.2771 0.8350 1.0000\n Ni Ni13 1.0000 0.3901 0.6099 0.8356 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "aa05ff5c-c8b9-4553-bc49-4cdfb8bb0341", "mp_id": "mp-866298", "action_prompt": "Change the atom at index 9 into Tl in the cif file. The indices of atoms are started from 0.", "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 Ba2Na2Sc2Si3TlO14\n_chemical_formula_sum \"Ba2 Na2 Sc2 Si3 Tl1 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 Tl Tl1 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 0.4867 0.5811 0.3132 1.0000\n O O14 1.0000 0.9867 0.4189 0.6868 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "be5d9fb6-5ffe-4080-a723-404ef05c7585", "mp_id": "mp-866520", "action_prompt": "Change the atom at index 10 into H in the cif file. The indices of atoms are started from 0.", "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 Ca8Sn2HSnS16\n_chemical_formula_sum \"Ca8 Sn3 H1 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 0.8310 0.2593 0.2173 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 H H1 1.0000 0.7354 0.7433 0.9055 1.0000\n Sn Sn3 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": "ChangeAtomAction", "problem_id": "c3b97fa5-4aeb-4c27-ab98-52907bd4384e", "mp_id": "mp-867606", "action_prompt": "Change the atom at index 32 into La in the cif file. The indices of atoms are started from 0.", "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 Li2Ni2P8O20LaO3\n_chemical_formula_sum \"Li2 Ni2 P8 O23 La1\"\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 0.4026 0.6441 0.0220 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 La La1 1.0000 0.1141 0.1976 0.0692 1.0000\n O O21 1.0000 0.3649 0.9994 0.2375 1.0000\n O O22 1.0000 0.6039 0.0291 0.2255 1.0000\n O O23 1.0000 0.7625 0.0462 0.0478 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "b7f51c72-8c85-40a7-abae-b6886fa26c30", "mp_id": "mp-881189", "action_prompt": "Change the atom at index 19 into Yb in the cif file. The indices of atoms are started from 0.", "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 Li4Fe3Co3O9YbO2\n_chemical_formula_sum \"Li4 Fe3 Co3 O11 Yb1\"\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1785 0.1525 0.6524 1.0000\n Li Li2 1.0000 0.8215 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 Yb Yb1 1.0000 0.7463 0.2398 0.0294 1.0000\n O O10 1.0000 0.4103 0.4404 0.6466 1.0000\n O O11 1.0000 0.9182 0.4474 0.6531 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "68bea27b-c9ca-41ce-8053-1b803954feb6", "mp_id": "mp-9275", "action_prompt": "Change the atom at index 47 into Sr in the cif file. The indices of atoms are started from 0.", "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 Th4Ta12O31SrO6\n_chemical_formula_sum \"Th4 Ta12 O37 Sr1\"\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 0.2364 0.2364 0.6565 1.0000\n O O19 1.0000 0.0000 0.7636 0.6565 1.0000\n O O20 1.0000 1.0000 0.2364 0.1565 1.0000\n O O21 1.0000 0.7636 0.7636 0.1565 1.0000\n O O22 1.0000 0.2364 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 Sr Sr1 1.0000 0.0000 0.5970 0.2500 1.0000\n O O32 1.0000 0.4030 0.4030 0.2500 1.0000\n O O33 1.0000 0.4030 0.0000 0.7500 1.0000\n O O34 1.0000 0.6192 0.0000 0.0572 1.0000\n O O35 1.0000 0.6192 0.6192 0.5572 1.0000\n O O36 1.0000 0.0000 0.3808 0.5572 1.0000\n O O37 1.0000 0.0000 0.6192 0.0572 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "4d8acde4-ed74-407b-82f9-041b298b4991", "mp_id": "mp-9324", "action_prompt": "Change the atom at index 6 into Rn in the cif file. The indices of atoms are started from 0.", "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 Ba6RnMnN6\n_chemical_formula_sum \"Ba6 Rn1 Mn1 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 0.9154 0.6371 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 Rn Rn1 1.0000 0.3333 0.6667 0.2500 1.0000\n Mn Mn1 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": "ChangeAtomAction", "problem_id": "18579c89-39a2-40ca-91a2-fffc01d6b236", "mp_id": "mp-935710", "action_prompt": "Change the atom at index 9 into Ni in the cif file. The indices of atoms are started from 0.", "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 Li2Sn2P4ONiO12\n_chemical_formula_sum \"Li2 Sn2 P4 O13 Ni1\"\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 0.7106 0.0858 0.6213 1.0000\n O O1 1.0000 0.0843 0.9932 0.4057 1.0000\n Ni Ni1 1.0000 0.1467 0.8665 0.2753 1.0000\n O O2 1.0000 0.2911 0.5781 0.0242 1.0000\n O O3 1.0000 0.4399 0.6492 0.5254 1.0000\n O O4 1.0000 0.1876 0.3323 0.8824 1.0000\n O O5 1.0000 0.5910 0.3114 0.8222 1.0000\n O O6 1.0000 0.5253 0.1976 0.2958 1.0000\n O O7 1.0000 0.4747 0.8024 0.7042 1.0000\n O O8 1.0000 0.4090 0.6886 0.1778 1.0000\n O O9 1.0000 0.8124 0.6677 0.1176 1.0000\n O O10 1.0000 0.5601 0.3508 0.4746 1.0000\n O O11 1.0000 0.7089 0.4219 0.9758 1.0000\n O O12 1.0000 0.8533 0.1335 0.7247 1.0000\n O O13 1.0000 0.9157 0.0068 0.5943 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "ce53b26c-ffd3-4414-a039-61d4b8126f16", "mp_id": "mp-9403", "action_prompt": "Change the atom at index 47 into Ni in the cif file. The indices of atoms are started from 0.", "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 Cr6P18O23NiO30\n_chemical_formula_sum \"Cr6 P18 O53 Ni1\"\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 Ni Ni1 1.0000 0.2834 0.3243 0.3449 1.0000\n O O24 1.0000 0.7391 0.7024 0.7456 1.0000\n O O25 1.0000 0.7024 0.7391 0.2456 1.0000\n O O26 1.0000 0.7355 0.4118 0.6889 1.0000\n O O27 1.0000 0.4118 0.7355 0.1889 1.0000\n O O28 1.0000 0.8953 0.4188 0.4190 1.0000\n O O29 1.0000 0.4188 0.8953 0.9190 1.0000\n O O30 1.0000 0.3023 0.0129 0.8082 1.0000\n O O31 1.0000 0.0129 0.3023 0.3082 1.0000\n O O32 1.0000 0.3454 0.9737 0.3012 1.0000\n O O33 1.0000 0.9737 0.3454 0.8012 1.0000\n O O34 1.0000 0.4558 0.1747 0.9906 1.0000\n O O35 1.0000 0.1747 0.4558 0.4906 1.0000\n O O36 1.0000 0.5984 0.5340 0.5517 1.0000\n O O37 1.0000 0.5340 0.5984 0.0517 1.0000\n O O38 1.0000 0.1725 0.7449 0.9625 1.0000\n O O39 1.0000 0.7449 0.1725 0.4625 1.0000\n O O40 1.0000 0.8414 0.8440 0.4202 1.0000\n O O41 1.0000 0.8440 0.8414 0.9202 1.0000\n O O42 1.0000 0.1996 0.8699 0.1319 1.0000\n O O43 1.0000 0.8699 0.1996 0.6319 1.0000\n O O44 1.0000 0.2005 0.8527 0.6278 1.0000\n O O45 1.0000 0.8527 0.2005 0.1278 1.0000\n O O46 1.0000 0.4841 0.1110 0.4924 1.0000\n O O47 1.0000 0.1110 0.4841 0.9924 1.0000\n O O48 1.0000 0.3282 0.2070 0.5737 1.0000\n O O49 1.0000 0.2070 0.3282 0.0737 1.0000\n O O50 1.0000 0.2290 0.0816 0.4314 1.0000\n O O51 1.0000 0.0816 0.2290 0.9314 1.0000\n O O52 1.0000 0.1150 0.0734 0.1584 1.0000\n O O53 1.0000 0.0734 0.1150 0.6584 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "12297af2-70ab-4d3b-b7e8-3e9e0b1eb5ac", "mp_id": "mp-9417", "action_prompt": "Change the atom at index 10 into Ti in the cif file. The indices of atoms are started from 0.", "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 Sm2Cu4O4TiO3\n_chemical_formula_sum \"Sm2 Cu4 O7 Ti1\"\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 Ti Ti1 1.0000 0.5374 0.1405 0.3487 1.0000\n O O5 1.0000 0.8112 0.7082 0.3486 1.0000\n O O6 1.0000 0.1888 0.2918 0.6514 1.0000\n O O7 1.0000 0.4626 0.8595 0.6513 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "8227f8e7-e13e-4bb6-9514-00364072b159", "mp_id": "mp-978989", "action_prompt": "Change the atom at index 5 into Rb in the cif file. The indices of atoms are started from 0.", "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 Tc5RbTc8B6\n_chemical_formula_sum \"Tc13 Rb1 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 Rb Rb1 1.0000 0.4544 0.9087 0.5484 1.0000\n Tc Tc6 1.0000 0.1237 0.8763 0.2549 1.0000\n Tc Tc7 1.0000 0.8763 0.1237 0.7549 1.0000\n Tc Tc8 1.0000 0.1237 0.2474 0.2549 1.0000\n Tc Tc9 1.0000 0.7526 0.8763 0.2549 1.0000\n Tc Tc10 1.0000 0.2474 0.1237 0.7549 1.0000\n Tc Tc11 1.0000 0.8763 0.7526 0.7549 1.0000\n Tc Tc12 1.0000 0.3333 0.6667 0.0819 1.0000\n Tc Tc13 1.0000 0.6667 0.3333 0.5819 1.0000\n B B1 1.0000 0.8107 0.6215 0.3401 1.0000\n B B2 1.0000 0.1893 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": "ChangeAtomAction", "problem_id": "5b170bb6-926e-4f6f-b3fd-1337d6f3beff", "mp_id": "mp-979264", "action_prompt": "Change the atom at index 5 into Cm in the cif file. The indices of atoms are started from 0.", "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 Te5CmTe6Rh2Cl6\n_chemical_formula_sum \"Te11 Cm1 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 0.8270 0.0798 0.8109 1.0000\n Te Te4 1.0000 0.6730 0.6891 0.4202 1.0000\n Te Te5 1.0000 0.6891 0.4202 0.6730 1.0000\n Cm Cm1 1.0000 0.4202 0.6730 0.6891 1.0000\n Te Te6 1.0000 0.1891 0.1730 0.9202 1.0000\n Te Te7 1.0000 0.9202 0.1891 0.1730 1.0000\n Te Te8 1.0000 0.1730 0.9202 0.1891 1.0000\n Te Te9 1.0000 0.3270 0.3109 0.5798 1.0000\n Te Te10 1.0000 0.3109 0.5798 0.3270 1.0000\n Te Te11 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": "ChangeAtomAction", "problem_id": "bf4a485c-b8cf-41c4-8e2e-5fd2abffcec1", "mp_id": "mp-982385", "action_prompt": "Change the atom at index 25 into Mg in the cif file. The indices of atoms are started from 0.", "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 Np12S13MgS6\n_chemical_formula_sum \"Np12 S19 Mg1\"\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 Mg Mg1 1.0000 0.8337 0.5376 0.0969 1.0000\n S S14 1.0000 0.1663 0.0376 0.9031 1.0000\n S S15 1.0000 0.6663 0.9624 0.5969 1.0000\n S S16 1.0000 0.8074 0.2500 0.7875 1.0000\n S S17 1.0000 0.3074 0.7500 0.7125 1.0000\n S S18 1.0000 0.6926 0.2500 0.2875 1.0000\n S S19 1.0000 0.1926 0.7500 0.2125 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "bb2a5bc1-55cf-4e68-ba22-1605f7abba27", "mp_id": "mp-985468", "action_prompt": "Change the atom at index 10 into Y in the cif file. The indices of atoms are started from 0.", "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 Er2Ga8Y\n_chemical_formula_sum \"Er2 Ga8 Y1\"\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 0.5000 0.5000 0.3050 1.0000\n Ga Ga4 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga5 1.0000 1e-06 0.5000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6950 1.0000\n Ga Ga7 1.0000 0.5000 0.0000 0.8841 1.0000\n Ga Ga8 1.0000 0.0000 0.5000 0.8841 1.0000\n Y Y1 1.0000 1e-06 0.0000 0.0000 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "3f3aa51b-3b75-49f7-8ed4-a769ae4751bf", "mp_id": "mp-991772", "action_prompt": "Change the atom at index 3 into Dy in the cif file. The indices of atoms are started from 0.", "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 Pr3DyPr3O12\n_chemical_formula_sum \"Pr6 Dy1 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 Dy Dy1 1.0000 0.3919 0.3009 0.1621 1.0000\n Pr Pr4 1.0000 0.1388 0.3919 0.6928 1.0000\n Pr Pr5 1.0000 0.3009 0.8612 0.4693 1.0000\n Pr Pr6 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 0.8210 0.4383 0.8574 1.0000\n" }, { "action_type": "ChangeAtomAction", "problem_id": "52652437-1701-419a-934a-8df9c87bcaa3", "mp_id": "mp-997585", "action_prompt": "Change the atom at index 18 into O in the cif file. The indices of atoms are started from 0.", "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 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2504 0.5000 1.0000\n O O3 1.0000 0.0000 0.7443 0.0000 1.0000\n O O4 1.0000 0.0000 0.7496 0.5000 1.0000\n O O5 1.0000 0.5000 0.2504 0.0000 1.0000\n O O6 1.0000 0.5000 0.2501 0.5000 1.0000\n O O7 1.0000 0.5000 0.7496 0.0000 1.0000\n O O8 1.0000 0.5000 0.7499 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.2557 1.0000\n O O10 1.0000 0.0000 0.0000 0.7443 1.0000\n O O11 1.0000 0.0000 0.5000 0.2504 1.0000\n O O12 1.0000 0.0000 0.5000 0.7496 1.0000\n O O13 1.0000 0.5000 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": "ChangeAtomAction", "problem_id": "b2987210-af04-49ff-91b1-cc29c6c5163f", "mp_id": "mp-998746", "action_prompt": "Change the atom at index 7 into U in the cif file. The indices of atoms are started from 0.", "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 Tl4Ge3UBr12\n_chemical_formula_sum \"Tl4 Ge3 U1 Br12\"\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.7500 0.0790 0.6686 1.0000\n Tl Tl2 1.0000 0.2500 0.9210 0.3314 1.0000\n Tl Tl3 1.0000 0.7500 0.5790 0.8314 1.0000\n Tl Tl4 1.0000 0.2500 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 U U1 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" } ]